Compounds > tert-butyl alcohol
Page last updated: 2024-09-20

tert-butyl alcohol

Description

tert-Butyl Alcohol: An isomer of butanol that contains a tertiary butyl group that consists of three methyl groups, each separately attached to a central (tertiary) carbon. [Medical Subject Headings (MeSH), National Library of Medicine, extracted Dec-2023]

tert-butanol : A tertiary alcohol alcohol that is isobutane substituted by a hydroxy group at position 2. [Chemical Entities of Biological Interest (ChEBI), Hastings J, Owen G, Dekker A, Ennis M, Kale N, Muthukrishnan V, Turner S, Swainston N, Mendes P, Steinbeck C. (2016). ChEBI in 2016: Improved services and an expanding collection of metabolites. Nucleic Acids Res]

Cross-References

ID SourceID
PubMed CID6386
CHEMBL ID16502
CHEBI ID45895
MeSH IDM0029708

Synonyms (127)

Synonym
t-butylalcohol
AKOS009029221
TBU ,
tert-butyl alcohol
trimethylcarbinol
t-butyl alcohol
dimethylethanol
trimethyl methanol
1,1-dimethylethanol
t-butyl hydroxide
tert-butanol
butanol tertiaire [french]
ccris 4755
einecs 200-889-7
brn 0906698
ai3-01288
caswell no. 124a
methanol, trimethyl-
alcool butylique tertiaire [french]
tertiary-butanol
nci-c55367
trimethyl carbinol
arconol
hsdb 50
2-propanol, 2-methyl-
inchi=1/c4h10o/c1-4(2,3)5/h5h,1-3h
2-methylpropan-2-ol
tert-butylalcohol
75-65-0
tertiary-butyl alcohol
2-methyl-2-propanol
CHEBI:45895 ,
t-butyl alchohol
DB03900
trimethylmethanol
t-butylalkohol
t-butanol
tertiary butyl alcohol
tert butyl alcohol
alcohol, tert-butyl
tert butanol
tert-butanol, anhydrous, >=99.5%
B0706
alcool butylique tertiaire
butanol tertiaire
CHEMBL16502
A838477
tbuoh
t-buoh
tert.-butanol
STL282741
FT-0688093
4-01-00-01609 (beilstein handbook reference)
ec 200-889-7
md83sfe959 ,
unii-md83sfe959
BP-20656
tert-butyl alcohol [ii]
tert-butyl alcohol [mi]
t-butyl alcohol [hsdb]
t-butyl alcohol [inci]
tertiary butanol
butyl alcohol, tert-
2-methyl-2-propan-d9-ol
tert-butyl hydroxide
2-methylpropanol-2
2-methyl n-propan-2-ol
ethanol, 1,1-dimethyl-
tert-c4h9oh
methyl-2 propanol-2
tert-butanol acs reagent
1,1-dimethyl ethanol
t- butanol
(ch3)3coh
terbutyl alcohol
2-methyl-propan-2-ol
hot-bu
tertbutyl alcohol
tert.-butyl alcohol
ter-butanol
tert.butanol
terbutanol
hotbu
tertbutanol
t-butyl-alcohol
2-methyl-2-propyl alcohol
t-bu-oh
tert. butyl alcohol
tert-buyl alcohol
tert-butyl-alcohol
tertiarybutanol
2-methyl,2-propanol
ter-butyl alcohol
tert.butyl alcohol
2methyl-2-propanol
tert.-butylalcohol
tert. butanol
hoc(ch3)3
tert-buoh
tert -butanol
25-65-0
tert- butyl alcohol
C21389
DTXSID8020204
tert-butyl alcohol, anhydrous
mfcd00004464
J-510082
F0001-1901
tert-butanol, tebol(r) 99, >=99.3%
tert-butanol, acs reagent, >=99.0%
tert-butanol, analytical standard
tert-butanol, saj special grade, >=99.0%
tert-butanol, >=99% (gc)
tert-butanol, for hplc, >=99.5%
tert-butanol, puriss. p.a., acs reagent, >=99.7% (gc)
tert-butanol, saj first grade, >=98.0%
tert-butanol, ar
tert-butanol, p.a., 99.0%
tert-butanol, technical grade, 95.0%
tert-butanol, certified reference material, 5000 mug/ml in methanol
trimethyl-methanol
tert-butanol hplc grade
tert-butanol 100 microg/ml in acetonitrile
Q285790
AMY11058
EN300-19307
2-methyl propan-2-ol

Roles (1)

RoleDescription
human xenobiotic metaboliteAny human metabolite produced by metabolism of a xenobiotic compound in humans.
[role information is derived from Chemical Entities of Biological Interest (ChEBI), Hastings J, Owen G, Dekker A, Ennis M, Kale N, Muthukrishnan V, Turner S, Swainston N, Mendes P, Steinbeck C. (2016). ChEBI in 2016: Improved services and an expanding collection of metabolites. Nucleic Acids Res]

Drug Classes (1)

ClassDescription
tertiary alcoholA tertiary alcohol is a compound in which a hydroxy group, -OH, is attached to a saturated carbon atom which has three other carbon atoms attached to it.
[compound class information is derived from Chemical Entities of Biological Interest (ChEBI), Hastings J, Owen G, Dekker A, Ennis M, Kale N, Muthukrishnan V, Turner S, Swainston N, Mendes P, Steinbeck C. (2016). ChEBI in 2016: Improved services and an expanding collection of metabolites. Nucleic Acids Res]

Pathways (1)

tert-butyl alcohol is involved in 1 pathway(s), involving a total of 14 unique proteins and 25 unique compounds

PathwayProteinsCompounds
methyl tert-butyl ether degradation1425

Bioassays (13)

Assay IDTitleYearJournalArticle
AID1393288Antibacterial activity against Staphylococcus aureus assessed as lowest concentration required for 7-log reduction in viable bacteria count after 1 hr2018Journal of medicinal chemistry, 05-10, Volume: 61, Issue:9
Quest for Novel Chemical Entities through Incorporation of Silicon in Drug Scaffolds.
AID1102450Fungitoxicity against Colletotrichum gloeosporioides assessed as mycelial growth inhibition by poisoned food technique2003Journal of agricultural and food chemistry, Aug-27, Volume: 51, Issue:18
Quantitative structure-fungitoxicity relationships of some monohydric alcohols.
AID19262Aqueous solubility2000Bioorganic & medicinal chemistry letters, Jun-05, Volume: 10, Issue:11
Prediction of drug solubility from Monte Carlo simulations.
AID1594652Substrate activity at Geobacillus stearothermophilus DSM 2334 ADH expressed in Escherichia coli BL21 (DE3) assessed as Km in 50 mM HEPES buffer at pH 7.5 at 23 degC by MTT dye based Lineweaver-Burk plot analysis2019Bioorganic & medicinal chemistry letters, 06-15, Volume: 29, Issue:12
Characterization of the substrate scope of an alcohol dehydrogenase commonly used as methanol dehydrogenase.
AID1393290Antibacterial activity against Enterococcus faecalis ATCC 19433 assessed as lowest concentration required for 7-log reduction in viable bacteria count after 1 hr2018Journal of medicinal chemistry, 05-10, Volume: 61, Issue:9
Quest for Novel Chemical Entities through Incorporation of Silicon in Drug Scaffolds.
AID1393289Antibacterial activity against Pseudomonas aeruginosa ATCC 10145 assessed as lowest concentration required for 7-log reduction in viable bacteria count after 1 hr2018Journal of medicinal chemistry, 05-10, Volume: 61, Issue:9
Quest for Novel Chemical Entities through Incorporation of Silicon in Drug Scaffolds.
AID1393287Antibacterial activity against Escherichia coli C3000 ATCC 15597 assessed as lowest concentration required for 7-log reduction in viable bacteria count after 1 hr2018Journal of medicinal chemistry, 05-10, Volume: 61, Issue:9
Quest for Novel Chemical Entities through Incorporation of Silicon in Drug Scaffolds.
AID237685Lipophilicity determined as logarithm of the partition coefficient in the alkane/water system2005Journal of medicinal chemistry, May-05, Volume: 48, Issue:9
Calculating virtual log P in the alkane/water system (log P(N)(alk)) and its derived parameters deltalog P(N)(oct-alk) and log D(pH)(alk).
AID162229Toxicity determined using Konemann's Industrial Pollutants Toxicity Test1991Journal of medicinal chemistry, May, Volume: 34, Issue:5
Using theoretical descriptors in quantitative structure-activity relationships: some toxicological indices.
AID346025Binding affinity to beta cyclodextrin2009Bioorganic & medicinal chemistry, Jan-15, Volume: 17, Issue:2
Convenient QSAR model for predicting the complexation of structurally diverse compounds with beta-cyclodextrins.
AID1594651Substrate activity at Geobacillus stearothermophilus DSM 2334 ADH expressed in Escherichia coli BL21 (DE3) assessed as Kcat in 50 mM HEPES buffer at pH 7.5 at 23 degC by MTT dye based Lineweaver-Burk plot analysis2019Bioorganic & medicinal chemistry letters, 06-15, Volume: 29, Issue:12
Characterization of the substrate scope of an alcohol dehydrogenase commonly used as methanol dehydrogenase.
AID212400Toxicity determined using Tadpole Narcosis Test1991Journal of medicinal chemistry, May, Volume: 34, Issue:5
Using theoretical descriptors in quantitative structure-activity relationships: some toxicological indices.
AID1594653Substrate activity at Geobacillus stearothermophilus DSM 2334 ADH expressed in Escherichia coli BL21 (DE3) assessed as Kcat/Km ratio in 50 mM HEPES buffer at pH 7.5 at 23 degC by MTT dye based Lineweaver-Burk plot analysis2019Bioorganic & medicinal chemistry letters, 06-15, Volume: 29, Issue:12
Characterization of the substrate scope of an alcohol dehydrogenase commonly used as methanol dehydrogenase.
[information is prepared from bioassay data collected from National Library of Medicine (NLM), extracted Dec-2023]

Research

Studies (480)

TimeframeStudies, This Drug (%)All Drugs %
pre-199055 (11.46)18.7374
1990's54 (11.25)18.2507
2000's186 (38.75)29.6817
2010's149 (31.04)24.3611
2020's36 (7.50)2.80
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Study Types

Publication TypeThis drug (%)All Drugs (%)
Trials6 (1.19%)5.53%
Reviews13 (2.57%)6.00%
Case Studies1 (0.20%)4.05%
Observational0 (0.00%)0.25%
Other486 (96.05%)84.16%
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023]
SubstanceDescriptionRelationhip StrengthStudiesTrialsClassesRoles
ethylene dichloride[no description available]medium20chloroethaneshepatotoxic agent;
mutagen;
non-polar solvent
1,2,4-trichlorobenzene[no description available]medium10trichlorobenzene
acetone[no description available]medium210ketone body;
methyl ketone;
propanones;
volatile organic compound		EC 3.5.1.4 (amidase) inhibitor;
human metabolite;
polar aprotic solvent
acetone[no description available]medium211ketone body;
methyl ketone;
propanones;
volatile organic compound		EC 3.5.1.4 (amidase) inhibitor;
human metabolite;
polar aprotic solvent
benzene[no description available]medium120aromatic annulene;
benzenes;
volatile organic compound		carcinogenic agent;
environmental contaminant;
non-polar solvent
benzyl alcohol[no description available]medium50benzyl alcoholsantioxidant;
fragrance;
metabolite;
solvent
1-butanol[no description available]medium1090alkyl alcohol;
primary alcohol;
short-chain primary fatty alcohol		human metabolite;
mouse metabolite;
protic solvent
2-cresol[no description available]medium30cresolhuman xenobiotic metabolite
3-cresol[no description available]medium30cresolhuman xenobiotic metabolite
methanol[no description available]medium290alkyl alcohol;
one-carbon compound;
primary alcohol;
volatile organic compound		amphiprotic solvent;
Escherichia coli metabolite;
fuel;
human metabolite;
mouse metabolite;
Mycoplasma genitalium metabolite
naphthalene[no description available]medium20naphthalenes;
ortho-fused bicyclic arene		apoptosis inhibitor;
carcinogenic agent;
environmental contaminant;
mouse metabolite;
plant metabolite;
volatile oil component
1-octanol[no description available]medium40octanol;
primary alcohol		antifungal agent;
bacterial metabolite;
fuel additive;
kairomone;
plant metabolite
4-nitrophenol[no description available]medium304-nitrophenolshuman xenobiotic metabolite;
mouse metabolite
phenanthrene[no description available]medium10ortho-fused polycyclic arene;
ortho-fused tricyclic hydrocarbon;
phenanthrenes		environmental contaminant;
mouse metabolite
phenol[no description available]high70phenolsantiseptic drug;
disinfectant;
human xenobiotic metabolite;
mouse metabolite
1-propanol[no description available]medium200propan-1-ols;
short-chain primary fatty alcohol		metabolite;
protic solvent
pyridine[no description available]medium30azaarene;
mancude organic heteromonocyclic parent;
monocyclic heteroarene;
pyridines		environmental contaminant;
NMR chemical shift reference compound
toluene[no description available]medium130methylbenzene;
toluenes;
volatile organic compound		cholinergic antagonist;
fuel additive;
neurotoxin;
non-polar solvent
ether[no description available]medium20ether;
volatile organic compound		inhalation anaesthetic;
non-polar solvent;
refrigerant
2-propanol[no description available]medium160secondary alcohol;
secondary fatty alcohol		protic solvent
carbon tetrachloride[no description available]medium80chlorocarbon;
chloromethanes		hepatotoxic agent;
refrigerant
aniline[no description available]medium50anilines;
primary arylamine
chloroform[no description available]medium80chloromethanes;
one-carbon compound		carcinogenic agent;
central nervous system drug;
inhalation anaesthetic;
non-polar solvent;
refrigerant
dimethylformamide[no description available]medium40formamides;
volatile organic compound		geroprotector;
hepatotoxic agent;
polar aprotic solvent
n-pentanol[no description available]medium150pentanol;
short-chain primary fatty alcohol		human metabolite;
plant metabolite
1,1,1-trichloroethane[no description available]medium40chloroethanespolar solvent
methyl bromide[no description available]medium10bromohydrocarbon;
bromomethanes;
methyl halides		algal metabolite;
fumigant insecticide;
marine metabolite
ethyl chloride[no description available]medium10chloroethanesantipruritic drug;
inhalation anaesthetic;
local anaesthetic
acetonitrile[no description available]medium90aliphatic nitrile;
volatile organic compound		EC 3.5.1.4 (amidase) inhibitor;
NMR chemical shift reference compound;
polar aprotic solvent
methylene chloride[no description available]medium20chloromethanes;
volatile organic compound		carcinogenic agent;
polar aprotic solvent;
refrigerant
1,1-dichloroethane[no description available]medium10organochlorine compound
nitromethane[no description available]medium20primary nitroalkane;
volatile organic compound		EC 4.3.1.3 (histidine ammonia-lyase) inhibitor;
explosive;
NMR chemical shift reference compound;
polar aprotic solvent
tert-amyl alcohol[no description available]medium120aliphatic alcohol;
tertiary alcohol		protic solvent
isobutyl alcohol[no description available]medium50alkyl alcohol;
primary alcohol		Saccharomyces cerevisiae metabolite
propylene dichloride[no description available]medium10chloroalkane;
volatile organic compound
2-butanol[no description available]medium70secondary alcohol
methylethyl ketone[no description available]medium40butanone;
dialkyl ketone;
methyl ketone;
volatile organic compound		bacterial metabolite;
polar aprotic solvent
1,1,2-trichloroethane[no description available]medium10chloroethanes
trichloroethylene[no description available]medium40chloroethenesinhalation anaesthetic;
mouse metabolite
1,1,2,2-tetrachloroethane[no description available]medium10chloroethanes
1,2,3-trichlorobenzene[no description available]medium10trichlorobenzene
2-nitrotoluene[no description available]medium10mononitrotoluenecarcinogenic agent;
environmental contaminant
thymol[no description available]medium20monoterpenoid;
phenols		volatile oil component
quinoline[no description available]medium40azaarene;
mancude organic heterobicyclic parent;
ortho-fused heteroarene;
quinolines
2-xylene[no description available]medium10xylene
2-dichlorobenzene[no description available]medium10dichlorobenzenehepatotoxic agent;
metabolite
1,2,4,5-tetrachlorobenzene[no description available]medium10tetrachlorobenzene
diethyl ketone[no description available]medium10pentanoneanimal metabolite
cyclopentanol[no description available]medium20cyclopentanols
ethyl 2-methylpropanoate[no description available]medium10fatty acid ethyl esterplant metabolite
butylphen[no description available]medium40phenolsallergen
acetophenone[no description available]medium40acetophenonesanimal metabolite;
photosensitizing agent;
xenobiotic
nitrobenzene[no description available]medium70nitroarene;
nitrobenzenes
anisole[no description available]medium40monomethoxybenzeneplant metabolite
ethyl propionate[no description available]medium10propanoate estermetabolite
ethyl butyrate[no description available]medium10butyrate esterplant metabolite
2,4-dimethylphenol[no description available]medium20aromatic fungicide;
phenols		disinfectant;
volatile oil component
methyl formate[no description available]medium10formate ester;
methyl ester;
volatile organic compound		fumigant;
insecticide;
polar aprotic solvent;
refrigerant
2-pentanone[no description available]medium20methyl ketone;
pentanone		plant metabolite
methyl isobutyl ketone[no description available]medium20ketone
3-xylene[no description available]medium10xylene
1,3,5-trichlorobenzene[no description available]medium10trichlorobenzene
chlorobenzene[no description available]medium40monochlorobenzenessolvent
cyclohexanol[no description available]medium20cyclohexanols;
secondary alcohol		solvent
cyclohexanone[no description available]medium10cyclohexanoneshuman xenobiotic metabolite
propyl acetate[no description available]medium20acetate esterfragrance;
plant metabolite
pentane[no description available]medium40alkane;
volatile organic compound		non-polar solvent;
refrigerant
1-pentene[no description available]medium10
butyl chloride[no description available]medium10
ethyl formate[no description available]medium10ethyl ester;
formate ester		fumigant;
plant metabolite
tetrahydrofuran[no description available]medium80cyclic ether;
oxolanes;
saturated organic heteromonocyclic parent;
volatile organic compound		polar aprotic solvent
isobutyl acetate[no description available]medium10acetate esterSaccharomyces cerevisiae metabolite
2-octanone[no description available]medium10methyl ketonemetabolite
1-hexanol[no description available]medium50hexanol;
primary alcohol		alarm pheromone;
antibacterial agent;
fragrance;
plant metabolite
heptanol[no description available]medium40heptanol;
primary alcohol		flavouring agent;
fragrance;
gap junctional intercellular communication inhibitor;
plant metabolite
cyclopentanone[no description available]medium10cyclopentanonesMaillard reaction product
2-naphthol[no description available]high40naphtholantinematodal drug;
genotoxin;
human urinary metabolite;
human xenobiotic metabolite;
mouse metabolite;
radical scavenger
ethyl acetate[no description available]medium30acetate ester;
ethyl ester;
volatile organic compound		EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor;
metabolite;
polar aprotic solvent;
Saccharomyces cerevisiae metabolite
dibutyl ether[no description available]medium10
Ethyl pentanoate[no description available]medium10fatty acid ester
1,3-dichlorobenzene[no description available]medium10dichlorobenzene
pentachlorobenzene[no description available]medium10pentachlorobenzenespersistent organic pollutant
2-hexanol[no description available]medium20hexanol;
secondary alcohol		human metabolite;
plant metabolite;
semiochemical
amyl acetate[no description available]medium10acetate estermetabolite
1,2,3,4-tetrachlorobenzene[no description available]medium10tetrachlorobenzene
1,2,3,5-tetrachlorobenzene[no description available]medium10tetrachlorobenzene
butyl acetate[no description available]medium10acetate estermetabolite
acetamide[no description available]medium10acetamides;
carboximidic acid;
monocarboxylic acid amide;
N-acylammonia
adenine[no description available]medium106-aminopurines;
purine nucleobase		Daphnia magna metabolite;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite
benzaldehyde[no description available]medium40benzaldehydesEC 3.1.1.3 (triacylglycerol lipase) inhibitor;
EC 3.5.5.1 (nitrilase) inhibitor;
flavouring agent;
fragrance;
odorant receptor agonist;
plant metabolite
benzoic acid[no description available]high40benzoic acidsalgal metabolite;
antimicrobial food preservative;
drug allergen;
EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor;
EC 3.1.1.3 (triacylglycerol lipase) inhibitor;
human xenobiotic metabolite;
plant metabolite
salicylic acid[no description available]medium30monohydroxybenzoic acidalgal metabolite;
antifungal agent;
antiinfective agent;
EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor;
keratolytic drug;
plant hormone;
plant metabolite
propionaldehyde[no description available]medium10alpha-CH2-containing aldehyde;
propanals		Escherichia coli metabolite
dibenzofuran[no description available]medium20dibenzofurans;
mancude organic heterotricyclic parent;
polycyclic heteroarene		xenobiotic
cytosine[no description available]medium10aminopyrimidine;
pyrimidine nucleobase;
pyrimidone		Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite
alanine[no description available]medium10alpha-amino acid;
amino acid zwitterion		fundamental metabolite
hexachlorocyclohexane[no description available]medium10chlorocyclohexane
indole[no description available]medium20indole;
polycyclic heteroarene		Escherichia coli metabolite
acetanilide[no description available]medium30acetamides;
anilide		analgesic
dimethyl sulfide[no description available]medium20aliphatic sulfidealgal metabolite;
bacterial xenobiotic metabolite;
EC 3.5.1.4 (amidase) inhibitor;
Escherichia coli metabolite;
marine metabolite
succinic acid[no description available]medium20alpha,omega-dicarboxylic acid;
C4-dicarboxylic acid		anti-ulcer drug;
fundamental metabolite;
micronutrient;
nutraceutical;
radiation protective agent
trimethylamine[no description available]medium10methylamines;
tertiary amine		Escherichia coli metabolite;
human xenobiotic metabolite
uracil[no description available]medium10pyrimidine nucleobase;
pyrimidone		allergen;
Daphnia magna metabolite;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
prodrug;
Saccharomyces cerevisiae metabolite
phenytoin[no description available]medium20imidazolidine-2,4-dioneanticonvulsant;
drug allergen;
sodium channel blocker;
teratogenic agent
acetaminophen[no description available]medium20acetamides;
phenols		antipyretic;
cyclooxygenase 1 inhibitor;
cyclooxygenase 2 inhibitor;
cyclooxygenase 3 inhibitor;
environmental contaminant;
ferroptosis inducer;
geroprotector;
hepatotoxic agent;
human blood serum metabolite;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug;
xenobiotic
theophylline[no description available]medium20dimethylxanthineadenosine receptor antagonist;
anti-asthmatic drug;
anti-inflammatory agent;
bronchodilator agent;
drug metabolite;
EC 3.1.4.* (phosphoric diester hydrolase) inhibitor;
fungal metabolite;
human blood serum metabolite;
immunomodulator;
muscle relaxant;
vasodilator agent
aspirin[no description available]medium10benzoic acids;
phenyl acetates;
salicylates		anticoagulant;
antipyretic;
cyclooxygenase 1 inhibitor;
cyclooxygenase 2 inhibitor;
drug allergen;
EC 1.1.1.188 (prostaglandin-F synthase) inhibitor;
geroprotector;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug;
plant activator;
platelet aggregation inhibitor;
prostaglandin antagonist;
teratogenic agent
atrazine[no description available]medium10chloro-1,3,5-triazine;
diamino-1,3,5-triazine		environmental contaminant;
herbicide;
xenobiotic
barbital[no description available]medium30barbituratesdrug allergen
benzamide[no description available]medium20benzamides
benzocaine[no description available]medium20benzoate ester;
substituted aniline		allergen;
antipruritic drug;
sensitiser;
topical anaesthetic
bay h 4502[no description available]medium10biphenyls;
imidazoles
bromazepam[no description available]medium10organic molecular entity
caffeine[no description available]medium20purine alkaloid;
trimethylxanthine		adenosine A2A receptor antagonist;
adenosine receptor antagonist;
adjuvant;
central nervous system stimulant;
diuretic;
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor;
EC 3.1.4.* (phosphoric diester hydrolase) inhibitor;
environmental contaminant;
food additive;
fungal metabolite;
geroprotector;
human blood serum metabolite;
mouse metabolite;
mutagen;
plant metabolite;
psychotropic drug;
ryanodine receptor agonist;
xenobiotic
chlorpromazine[no description available]medium20organochlorine compound;
phenothiazines;
tertiary amine		anticoronaviral agent;
antiemetic;
dopaminergic antagonist;
EC 3.4.21.26 (prolyl oligopeptidase) inhibitor;
phenothiazine antipsychotic drug
4-cresol[no description available]medium30cresolEscherichia coli metabolite;
human metabolite;
uremic toxin
desipramine[no description available]medium20dibenzoazepine;
secondary amino compound		adrenergic uptake inhibitor;
alpha-adrenergic antagonist;
antidepressant;
cholinergic antagonist;
drug allergen;
EC 3.1.4.12 (sphingomyelin phosphodiesterase) inhibitor;
EC 3.4.21.26 (prolyl oligopeptidase) inhibitor;
H1-receptor antagonist;
serotonin uptake inhibitor
diazepam[no description available]medium501,4-benzodiazepinone;
organochlorine compound		anticonvulsant;
anxiolytic drug;
environmental contaminant;
sedative;
xenobiotic
ddt[no description available]medium10benzenoid aromatic compound;
chlorophenylethane;
monochlorobenzenes;
organochlorine insecticide		bridged diphenyl acaricide;
carcinogenic agent;
endocrine disruptor;
persistent organic pollutant
diuron[no description available]medium103-(3,4-substituted-phenyl)-1,1-dimethylurea;
dichlorobenzene		environmental contaminant;
mitochondrial respiratory-chain inhibitor;
photosystem-II inhibitor;
urea herbicide;
xenobiotic
fenbufen[no description available]medium204-oxo monocarboxylic acid;
biphenyls		non-steroidal anti-inflammatory drug
fluconazole[no description available]medium10conazole antifungal drug;
difluorobenzene;
tertiary alcohol;
triazole antifungal drug		environmental contaminant;
P450 inhibitor;
xenobiotic
flurbiprofen[no description available]medium30fluorobiphenyl;
monocarboxylic acid		antipyretic;
EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug
ibuprofen[no description available]medium40monocarboxylic acidantipyretic;
cyclooxygenase 1 inhibitor;
cyclooxygenase 2 inhibitor;
drug allergen;
environmental contaminant;
geroprotector;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug;
radical scavenger;
xenobiotic
lidocaine[no description available]medium20benzenes;
monocarboxylic acid amide;
tertiary amino compound		anti-arrhythmia drug;
drug allergen;
environmental contaminant;
local anaesthetic;
xenobiotic
imipramine[no description available]medium20dibenzoazepineadrenergic uptake inhibitor;
antidepressant;
EC 3.4.21.26 (prolyl oligopeptidase) inhibitor
indomethacin[no description available]medium30aromatic ether;
indole-3-acetic acids;
monochlorobenzenes;
N-acylindole		analgesic;
drug metabolite;
EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor;
environmental contaminant;
gout suppressant;
non-steroidal anti-inflammatory drug;
xenobiotic metabolite;
xenobiotic
indoprofen[no description available]medium10gamma-lactam;
isoindoles;
monocarboxylic acid		EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug
ketoprofen[no description available]medium40benzophenones;
oxo monocarboxylic acid		antipyretic;
drug allergen;
EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor;
environmental contaminant;
non-steroidal anti-inflammatory drug;
xenobiotic
lorazepam[no description available]medium10benzodiazepine
nevirapine[no description available]medium10cyclopropanes;
dipyridodiazepine		antiviral drug;
HIV-1 reverse transcriptase inhibitor
nifedipine[no description available]medium10C-nitro compound;
dihydropyridine;
methyl ester		calcium channel blocker;
human metabolite;
tocolytic agent;
vasodilator agent
oxazepam[no description available]medium201,4-benzodiazepinone;
organochlorine compound		anxiolytic drug;
environmental contaminant;
xenobiotic
perphenazine[no description available]medium10N-(2-hydroxyethyl)piperazine;
N-alkylpiperazine;
organochlorine compound;
phenothiazines		antiemetic;
dopaminergic antagonist;
phenothiazine antipsychotic drug
phenacetin[no description available]medium10acetamides;
aromatic ether		cyclooxygenase 3 inhibitor;
non-narcotic analgesic;
peripheral nervous system drug
phenobarbital[no description available]medium50barbituratesanticonvulsant;
drug allergen;
excitatory amino acid antagonist;
sedative
procaine[no description available]medium20benzoate ester;
substituted aniline;
tertiary amino compound		central nervous system depressant;
drug allergen;
local anaesthetic;
peripheral nervous system drug
promazine[no description available]medium10phenothiazines;
tertiary amine		antiemetic;
dopaminergic antagonist;
EC 3.4.21.26 (prolyl oligopeptidase) inhibitor;
H1-receptor antagonist;
muscarinic antagonist;
phenothiazine antipsychotic drug;
serotonergic antagonist
thioridazine[no description available]medium10phenothiazines;
piperidines		alpha-adrenergic antagonist;
dopaminergic antagonist;
EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor;
EC 3.4.21.26 (prolyl oligopeptidase) inhibitor;
first generation antipsychotic;
H1-receptor antagonist;
serotonergic antagonist
trifluoperazine[no description available]medium10N-alkylpiperazine;
N-methylpiperazine;
organofluorine compound;
phenothiazines		antiemetic;
calmodulin antagonist;
dopaminergic antagonist;
EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor;
EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor;
phenothiazine antipsychotic drug
triflupromazine[no description available]medium10organofluorine compound;
phenothiazines;
tertiary amine		anticoronaviral agent;
antiemetic;
dopaminergic antagonist;
first generation antipsychotic
corticosterone[no description available]medium5011beta-hydroxy steroid;
20-oxo steroid;
21-hydroxy steroid;
3-oxo-Delta(4) steroid;
C21-steroid;
glucocorticoid;
primary alpha-hydroxy ketone		human metabolite;
mouse metabolite
prednisone[no description available]medium1011-oxo steroid;
17alpha-hydroxy steroid;
20-oxo steroid;
21-hydroxy steroid;
3-oxo-Delta(1),Delta(4)-steroid;
C21-steroid;
glucocorticoid;
primary alpha-hydroxy ketone;
tertiary alpha-hydroxy ketone		adrenergic agent;
anti-inflammatory drug;
antineoplastic agent;
immunosuppressive agent;
prodrug
chloramphenicol[no description available]medium10C-nitro compound;
carboxamide;
diol;
organochlorine compound		antibacterial drug;
antimicrobial agent;
Escherichia coli metabolite;
geroprotector;
Mycoplasma genitalium metabolite;
protein synthesis inhibitor
mannitol[no description available]medium80mannitolallergen;
antiglaucoma drug;
compatible osmolytes;
Escherichia coli metabolite;
food anticaking agent;
food bulking agent;
food humectant;
food stabiliser;
food thickening agent;
hapten;
metabolite;
osmotic diuretic;
sweetening agent
4-toluenesulfonamide[no description available]medium10sulfonamide
ethylamine[no description available]medium20primary aliphatic aminehuman metabolite
methyl acetate[no description available]medium30acetate ester;
methyl ester;
volatile organic compound		EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor;
fragrance;
polar aprotic solvent
nitroethane[no description available]medium10primary nitroalkane
fluorene[no description available]medium20ortho-fused polycyclic arene;
ortho-fused tricyclic hydrocarbon
hexamethylbenzene[no description available]medium10methylbenzene
diphenyl[no description available]medium20aromatic fungicide;
benzenes;
biphenyls		antifungal agrochemical;
antimicrobial food preservative
benzidine[no description available]medium20biphenyls;
substituted aniline		carcinogenic agent
methyl benzoate[no description available]medium30benzoate ester;
methyl ester		insect attractant;
metabolite
benzotrifluoride[no description available]medium10(trifluoromethyl)benzenes;
fluorohydrocarbon		environmental contaminant;
NMR chemical shift reference compound;
solvent
carvone[no description available]medium10botanical anti-fungal agent;
carvones		allergen
benzonitrile[no description available]medium30benzenes;
nitrile
4-chloroaniline[no description available]medium20chloroaniline;
monochlorobenzenes
propionitrile[no description available]medium10aliphatic nitrile;
volatile organic compound		polar aprotic solvent
bromobenzene[no description available]medium30bromoarene;
bromobenzenes;
volatile organic compound		hepatotoxic agent;
mouse metabolite;
non-polar solvent
dimethoxymethane[no description available]medium10acetal;
diether
furan[no description available]medium10furans;
mancude organic heteromonocyclic parent;
monocyclic heteroarene		carcinogenic agent;
hepatotoxic agent;
Maillard reaction product
thiophenes[no description available]medium10mancude organic heteromonocyclic parent;
monocyclic heteroarene;
thiophenes;
volatile organic compound		non-polar solvent
n-hexane[no description available]medium30alkane;
volatile organic compound		neurotoxin;
non-polar solvent
cyclohexane[no description available]medium30cycloalkane;
volatile organic compound		non-polar solvent
cyclohexene[no description available]medium10cycloalkene
morpholine[no description available]medium10morpholines;
saturated organic heteromonocyclic parent		NMR chemical shift reference compound
ethyl-p-hydroxybenzoate[no description available]medium20ethyl ester;
paraben		antifungal agent;
antimicrobial food preservative;
phytoestrogen;
plant metabolite
3-nitrobenzoic acid[no description available]medium20
ephedrine[no description available]medium20phenethylamine alkaloid;
phenylethanolamines		bacterial metabolite;
environmental contaminant;
nasal decongestant;
plant metabolite;
sympathomimetic agent;
vasoconstrictor agent;
xenobiotic
fluorobenzenes[no description available]medium30monofluorobenzenesNMR chemical shift reference compound
4-chloroacetanilide[no description available]medium10acetamides;
monochlorobenzenes
1-chloropropane[no description available]medium10
2,3-dichlorophenol[no description available]medium10
methyl butyrate[no description available]medium10fatty acid ester
decachlorobiphenyl[no description available]medium10pentachlorobenzenes;
polychlorobiphenyl
desmedipham[no description available]medium10carbamate esteragrochemical;
environmental contaminant;
herbicide;
xenobiotic
menthone[no description available]medium10menthone
dimethylacetamide[no description available]medium10acetamides;
monocarboxylic acid amide		human metabolite
pyrene[no description available]medium10ortho- and peri-fused polycyclic arenefluorescent probe;
persistent organic pollutant
fenoxycarb[no description available]medium10aromatic ether;
carbamate ester		environmental contaminant;
insecticide;
juvenile hormone mimic;
xenobiotic
fenclofenac[no description available]medium10aromatic ether
naproxen[no description available]medium20methoxynaphthalene;
monocarboxylic acid		antipyretic;
cyclooxygenase 1 inhibitor;
cyclooxygenase 2 inhibitor;
drug allergen;
environmental contaminant;
gout suppressant;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug;
xenobiotic
camphora[no description available]medium10camphor
atropine[no description available]medium10
(+)-limonene[no description available]medium10limoneneplant metabolite
griseofulvin[no description available]medium201-benzofurans;
antibiotic antifungal drug;
benzofuran antifungal drug;
organochlorine compound;
oxaspiro compound		antibacterial agent;
Penicillium metabolite
cocaine[no description available]medium20benzoate ester;
methyl ester;
tertiary amino compound;
tropane alkaloid		adrenergic uptake inhibitor;
central nervous system stimulant;
dopamine uptake inhibitor;
environmental contaminant;
local anaesthetic;
mouse metabolite;
plant metabolite;
serotonin uptake inhibitor;
sodium channel blocker;
sympathomimetic agent;
vasoconstrictor agent;
xenobiotic
diethylstilbestrol[no description available]medium10olefinic compound;
polyphenol		antifungal agent;
antineoplastic agent;
autophagy inducer;
calcium channel blocker;
carcinogenic agent;
EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitor;
EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor;
endocrine disruptor;
xenoestrogen
sulindac[no description available]medium10monocarboxylic acid;
organofluorine compound;
sulfoxide		analgesic;
antineoplastic agent;
antipyretic;
apoptosis inducer;
EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug;
prodrug;
tocolytic agent
dinoprostone[no description available]medium20prostaglandins Ehuman metabolite;
mouse metabolite;
oxytocic
codeine[no description available]medium10morphinane alkaloid;
organic heteropentacyclic compound		antitussive;
drug allergen;
environmental contaminant;
opioid analgesic;
opioid receptor agonist;
prodrug;
xenobiotic
morphine[no description available]medium10morphinane alkaloid;
organic heteropentacyclic compound;
tertiary amino compound		anaesthetic;
drug allergen;
environmental contaminant;
geroprotector;
mu-opioid receptor agonist;
opioid analgesic;
plant metabolite;
vasodilator agent;
xenobiotic
nifuroxime[no description available]medium20
nitrofurantoin[no description available]medium10imidazolidine-2,4-dione;
nitrofuran antibiotic;
organonitrogen heterocyclic antibiotic;
organooxygen heterocyclic antibiotic		antibacterial drug;
antiinfective agent;
hepatotoxic agent
warfarin[no description available]medium30benzenes;
hydroxycoumarin;
methyl ketone
guanine[no description available]medium102-aminopurines;
oxopurine;
purine nucleobase		algal metabolite;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite
allopurinol[no description available]medium20nucleobase analogue;
organic heterobicyclic compound		antimetabolite;
EC 1.17.3.2 (xanthine oxidase) inhibitor;
gout suppressant;
radical scavenger
menthol[no description available]medium20p-menthane monoterpenoid;
secondary alcohol		volatile oil component
cetyl alcohol[no description available]medium10hexadecanol;
long-chain primary fatty alcohol		algal metabolite;
flavouring agent;
human metabolite;
plant metabolite
phenylethyl alcohol[no description available]medium30benzenes;
primary alcohol		Aspergillus metabolite;
fragrance;
plant growth retardant;
plant metabolite;
Saccharomyces cerevisiae metabolite
linalool[no description available]medium10monoterpenoid;
tertiary alcohol		antimicrobial agent;
fragrance;
plant metabolite;
volatile oil component
n-decyl alcohol[no description available]medium10decanol;
primary alcohol		metabolite;
pheromone;
protic solvent
stearyl alcohol[no description available]medium10long-chain primary fatty alcohol;
octadecanol		algal metabolite;
human metabolite;
plant metabolite
citronellol[no description available]medium10monoterpenoidplant metabolite
isopentyl alcohol[no description available]medium20alkyl alcohol;
primary alcohol;
volatile organic compound		antifungal agent;
Saccharomyces cerevisiae metabolite;
xenobiotic metabolite
geraniol[no description available]medium103,7-dimethylocta-2,6-dien-1-ol;
monoterpenoid;
primary alcohol		allergen;
fragrance;
plant metabolite;
volatile oil component
4-hydroxybenzoic acid[no description available]medium30monohydroxybenzoic acidalgal metabolite;
plant metabolite
acetic acid[no description available]medium20monocarboxylic acidantimicrobial food preservative;
Daphnia magna metabolite;
food acidity regulator;
protic solvent
butyric acid[no description available]medium20fatty acid 4:0;
straight-chain saturated fatty acid		human urinary metabolite;
Mycoplasma genitalium metabolite
chloroacetic acid[no description available]medium10chlorocarboxylic acid;
haloacetic acid		alkylating agent;
herbicide
guaiacol[no description available]medium10guaiacolsdisinfectant;
EC 1.1.1.25 (shikimate dehydrogenase) inhibitor;
expectorant;
plant metabolite
n,n-dimethylaniline[no description available]medium20dimethylaniline;
tertiary amine
phenylacetic acid[no description available]medium20benzenes;
monocarboxylic acid;
phenylacetic acids		allergen;
Aspergillus metabolite;
auxin;
EC 6.4.1.1 (pyruvate carboxylase) inhibitor;
Escherichia coli metabolite;
human metabolite;
plant growth retardant;
plant metabolite;
Saccharomyces cerevisiae metabolite;
toxin
propionic acid[no description available]medium10saturated fatty acid;
short-chain fatty acid		antifungal drug
thiophane[no description available]medium10saturated organic heteromonocyclic parent;
tetrahydrothiophenes
alprenolol[no description available]medium10secondary alcohol;
secondary amino compound		anti-arrhythmia drug;
antihypertensive agent;
beta-adrenergic antagonist;
sympatholytic agent
antipyrine[no description available]medium10pyrazoloneantipyretic;
cyclooxygenase 3 inhibitor;
environmental contaminant;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug;
xenobiotic
astemizole[no description available]medium10benzimidazoles;
piperidines		anti-allergic agent;
anticoronaviral agent;
H1-receptor antagonist
atenolol[no description available]medium10ethanolamines;
monocarboxylic acid amide;
propanolamine		anti-arrhythmia drug;
antihypertensive agent;
beta-adrenergic antagonist;
environmental contaminant;
sympatholytic agent;
xenobiotic
verapamil[no description available]medium10aromatic ether;
nitrile;
polyether;
tertiary amino compound
chlorpheniramine[no description available]medium10monochlorobenzenes;
pyridines;
tertiary amino compound		anti-allergic agent;
antidepressant;
antipruritic drug;
H1-receptor antagonist;
histamine antagonist;
serotonin uptake inhibitor
ciprofloxacin[no description available]medium20aminoquinoline;
cyclopropanes;
fluoroquinolone antibiotic;
N-arylpiperazine;
quinolinemonocarboxylic acid;
quinolone antibiotic;
quinolone;
zwitterion		antibacterial drug;
antiinfective agent;
antimicrobial agent;
DNA synthesis inhibitor;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor;
environmental contaminant;
topoisomerase IV inhibitor;
xenobiotic
nordazepam[no description available]medium101,4-benzodiazepinone;
organochlorine compound		anticonvulsant;
anxiolytic drug;
GABA modulator;
human metabolite;
sedative
amphetamine[no description available]medium20primary amine
diphenhydramine[no description available]medium10ether;
tertiary amino compound		anti-allergic agent;
antidyskinesia agent;
antiemetic;
antiparkinson drug;
antipruritic drug;
antitussive;
H1-receptor antagonist;
local anaesthetic;
muscarinic antagonist;
oneirogen;
sedative
epinastine[no description available]medium10benzazepine;
guanidines		anti-allergic agent;
H1-receptor antagonist;
histamine antagonist;
ophthalmology drug
flumequine[no description available]medium103-oxo monocarboxylic acid;
organofluorine compound;
pyridoquinoline;
quinolone antibiotic
fluoxetine[no description available]medium10(trifluoromethyl)benzenes;
aromatic ether;
secondary amino compound
furosemide[no description available]medium20chlorobenzoic acid;
furans;
sulfonamide		environmental contaminant;
loop diuretic;
xenobiotic
haloperidol[no description available]high20aromatic ketone;
hydroxypiperidine;
monochlorobenzenes;
organofluorine compound;
tertiary alcohol		antidyskinesia agent;
antiemetic;
dopaminergic antagonist;
first generation antipsychotic;
serotonergic antagonist
hexobarbital[no description available]medium20barbiturates
hydroxyzine[no description available]medium10hydroxyether;
monochlorobenzenes;
N-alkylpiperazine		anticoronaviral agent;
antipruritic drug;
anxiolytic drug;
dermatologic drug;
H1-receptor antagonist
loratadine[no description available]medium10benzocycloheptapyridine;
ethyl ester;
N-acylpiperidine;
organochlorine compound;
tertiary carboxamide		anti-allergic agent;
cholinergic antagonist;
geroprotector;
H1-receptor antagonist
metolazone[no description available]medium10organochlorine compound;
quinazolines;
sulfonamide		antihypertensive agent;
diuretic;
ion transport inhibitor
metoprolol[no description available]medium10aromatic ether;
propanolamine;
secondary alcohol;
secondary amino compound		antihypertensive agent;
beta-adrenergic antagonist;
environmental contaminant;
geroprotector;
xenobiotic
oxprenolol[no description available]medium10aromatic ether
papaverine[no description available]medium10benzylisoquinoline alkaloid;
dimethoxybenzene;
isoquinolines		antispasmodic drug;
vasodilator agent
4-chlorophenol[no description available]medium40monochlorophenol
pentobarbital[no description available]medium80barbituratesGABAA receptor agonist
phenazopyridine[no description available]medium10diaminopyridine;
monoazo compound		anticoronaviral agent;
carcinogenic agent;
local anaesthetic;
non-narcotic analgesic
pindolol[no description available]medium10indoles;
secondary amine		antiglaucoma drug;
antihypertensive agent;
beta-adrenergic antagonist;
serotonergic antagonist;
vasodilator agent
practolol[no description available]medium10acetamides;
ethanolamines;
propanolamine;
secondary alcohol;
secondary amino compound		anti-arrhythmia drug;
beta-adrenergic antagonist
propranolol[no description available]medium20naphthalenes;
propanolamine;
secondary amine		anti-arrhythmia drug;
antihypertensive agent;
anxiolytic drug;
beta-adrenergic antagonist;
environmental contaminant;
human blood serum metabolite;
vasodilator agent;
xenobiotic
pyrilamine[no description available]medium10aromatic ether;
ethylenediamine derivative		H1-receptor antagonist
secobarbital[no description available]medium10barbituratesanaesthesia adjuvant;
GABA modulator;
sedative
sulfasalazine[no description available]medium10
sulpiride[no description available]medium10benzamides;
N-alkylpyrrolidine;
sulfonamide		antidepressant;
antiemetic;
antipsychotic agent;
dopaminergic antagonist
terfenadine[no description available]medium10diarylmethane
tetracaine[no description available]medium10benzoate ester;
tertiary amino compound		local anaesthetic
ultram[no description available]medium10aromatic ether;
tertiary alcohol;
tertiary amino compound
tranexamic acid[no description available]medium10amino acid
estriol[no description available]medium1016alpha-hydroxy steroid;
17beta-hydroxy steroid;
3-hydroxy steroid		estrogen;
human metabolite;
human xenobiotic metabolite;
mouse metabolite
aldosterone[no description available]medium1011beta-hydroxy steroid;
18-oxo steroid;
20-oxo steroid;
21-hydroxy steroid;
3-oxo-Delta(4) steroid;
C21-steroid hormone;
mineralocorticoid;
primary alpha-hydroxy ketone;
steroid aldehyde		human metabolite;
mouse metabolite
estrone[no description available]medium1017-oxo steroid;
3-hydroxy steroid;
phenolic steroid;
phenols		antineoplastic agent;
bone density conservation agent;
estrogen;
human metabolite;
mouse metabolite
physostigmine[no description available]medium10carbamate ester;
indole alkaloid		antidote to curare poisoning;
EC 3.1.1.8 (cholinesterase) inhibitor;
miotic
aminopyrine[no description available]medium10pyrazolone;
tertiary amino compound		antipyretic;
environmental contaminant;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug;
xenobiotic
desoxycorticosterone[no description available]medium1020-oxo steroid;
21-hydroxy steroid;
3-oxo-Delta(4) steroid;
mineralocorticoid;
primary alpha-hydroxy ketone		human metabolite;
mouse metabolite
trichloroacetic acid[no description available]medium40monocarboxylic acid;
organochlorine compound		carcinogenic agent;
metabolite;
mouse metabolite
dichloroacetic acid[no description available]medium10monocarboxylic acid;
organochlorine compound		astringent;
marine metabolite
2,6-dichlorophenol[no description available]medium10dichlorophenol
2-tert-butylphenol[no description available]medium10alkylbenzene
2-isopropylphenol[no description available]medium10phenols
2-nitroaniline[no description available]medium10
2-nitrophenol[no description available]medium102-nitrophenols
1-naphthol[no description available]medium10naphtholgenotoxin;
human xenobiotic metabolite
2-toluidine[no description available]medium10aminotoluenecarcinogenic agent
2-bromophenol[no description available]medium10bromophenolmarine metabolite
2-chlorophenol[no description available]medium102-halophenol;
monochlorophenol
3,4-dimethylphenol[no description available]medium10phenols
2,5-xylenol[no description available]medium10phenolsanimal metabolite;
volatile oil component
3-nitroaniline[no description available]medium10
4-nitroaniline[no description available]medium20nitroanilinebacterial xenobiotic metabolite
4-anisic acid[no description available]medium10methoxybenzoic acidplant metabolite
benzylamine[no description available]medium10aralkylamine;
primary amine		allergen;
EC 3.5.5.1 (nitrilase) inhibitor;
plant metabolite
methylaniline[no description available]medium20methylaniline;
phenylalkylamine;
secondary amine
methylphenylsulfide[no description available]medium20aryl sulfide;
benzenes
4-bromophenol[no description available]medium20bromophenolhuman urinary metabolite;
human xenobiotic metabolite;
marine metabolite;
mouse metabolite;
persistent organic pollutant;
rat metabolite
4-toluidine[no description available]medium10aminotoluene
propylamine[no description available]medium10alkylamines
3-chloroaniline[no description available]medium10
3-chlorophenol[no description available]medium20monochlorophenol
3,5-xylenol[no description available]medium10phenolsxenobiotic metabolite
n-butylamine[no description available]medium10primary aliphatic amine
isoquinoline[no description available]medium10azaarene;
isoquinolines;
mancude organic heterobicyclic parent;
ortho-fused heteroarene
hexanoic acid[no description available]medium10medium-chain fatty acid;
straight-chain saturated fatty acid		human metabolite;
plant metabolite
pregnenolone[no description available]medium1020-oxo steroid;
3beta-hydroxy-Delta(5)-steroid;
C21-steroid		human metabolite;
mouse metabolite
3-hydroxyanisole[no description available]medium20monomethoxybenzene;
phenols
mequinol[no description available]medium20methoxybenzenes;
phenols		metabolite
3-fluorophenol[no description available]medium20
methamphetamine[no description available]medium10amphetamines;
secondary amine		central nervous system stimulant;
environmental contaminant;
neurotoxin;
psychotropic drug;
xenobiotic
3-nitrophenol[no description available]medium103-nitrophenols
lactulose[no description available]medium10glycosylfructosegastrointestinal drug;
laxative
2,6-xylenol[no description available]medium20hydroxytoluene
2-methoxybenzoic acid[no description available]medium10methoxybenzoic acidflavouring agent;
non-steroidal anti-inflammatory drug
3,5-dichlorophenol[no description available]medium20dichlorophenol
iodobenzene[no description available]medium20
methyl n-butyl ketone[no description available]medium30ketone
2-cyanophenol[no description available]medium10benzenes;
nitrile
4-cyanophenol[no description available]medium10phenolsEC 1.4.3.4 (monoamine oxidase) inhibitor
4-phenylpyridine[no description available]medium10phenylpyridine
diphenyl sulfoxide[no description available]medium10sulfoxide
methyl phenyl sulfoxide[no description available]medium10benzenes;
sulfoxide
azatadine[no description available]medium10benzocycloheptapyridine;
tertiary amine		anti-allergic agent;
H1-receptor antagonist
dimethindene[no description available]medium10indene
olsalazine[no description available]medium10azobenzenes;
dicarboxylic acid		non-steroidal anti-inflammatory drug;
prodrug
timolol[no description available]medium10timololanti-arrhythmia drug;
antiglaucoma drug;
antihypertensive agent;
beta-adrenergic antagonist
penbutolol[no description available]medium10ethanolamines
diltiazem[no description available]medium105-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetateantihypertensive agent;
calcium channel blocker;
vasodilator agent
foscarnet sodium[no description available]medium10one-carbon compound;
organic sodium salt		antiviral drug
cicletanine[no description available]medium10organochlorine compound
temelastine[no description available]medium10pyrimidone
4-trifluoromethylphenol[no description available]medium10(trifluoromethyl)benzenes;
phenols		drug metabolite;
marine xenobiotic metabolite
nicotine[no description available]medium103-(1-methylpyrrolidin-2-yl)pyridineanxiolytic drug;
biomarker;
immunomodulator;
mitogen;
neurotoxin;
nicotinic acetylcholine receptor agonist;
peripheral nervous system drug;
phytogenic insecticide;
plant metabolite;
psychotropic drug;
teratogenic agent;
xenobiotic
cortisone[no description available]medium2011-oxo steroid;
17alpha-hydroxy steroid;
20-oxo steroid;
21-hydroxy steroid;
3-oxo-Delta(4) steroid;
C21-steroid;
glucocorticoid;
primary alpha-hydroxy ketone;
tertiary alpha-hydroxy ketone		human metabolite;
mouse metabolite
raffinose[no description available]medium10raffinose family oligosaccharide;
trisaccharide		mouse metabolite;
plant metabolite;
Saccharomyces cerevisiae metabolite
cortodoxone[no description available]medium10deoxycortisol;
glucocorticoid;
primary alpha-hydroxy ketone;
tertiary alpha-hydroxy ketone		human metabolite;
mouse metabolite
thiopental[no description available]medium20barbituratesanticonvulsant;
drug allergen;
environmental contaminant;
intravenous anaesthetic;
sedative;
xenobiotic
quinine[no description available]medium10cinchona alkaloidantimalarial;
muscle relaxant;
non-narcotic analgesic
diclofenac sodium[no description available]medium10organic sodium salt
guanabenz[no description available]medium10dichlorobenzene
4-hydroxybenzyl alcohol[no description available]medium10benzyl alcohols;
phenols		plant metabolite
4-hydroxybenzaldehyde[no description available]medium10hydroxybenzaldehydeEC 1.14.17.1 (dopamine beta-monooxygenase) inhibitor;
mouse metabolite;
plant metabolite
ethylene glycol[no description available]medium30ethanediol;
glycol		metabolite;
mouse metabolite;
solvent;
toxin
acetaldehyde[no description available]medium40aldehydecarcinogenic agent;
EC 3.5.1.4 (amidase) inhibitor;
electron acceptor;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
mutagen;
oxidising agent;
Saccharomyces cerevisiae metabolite;
teratogenic agent
hydroquinone[no description available]medium30benzenediol;
hydroquinones		antioxidant;
carcinogenic agent;
cofactor;
Escherichia coli metabolite;
human xenobiotic metabolite;
mouse metabolite;
skin lightening agent
acetohexamide[no description available]medium10acetophenones;
N-sulfonylurea		hypoglycemic agent;
insulin secretagogue
amobarbital[no description available]medium10barbiturates
bendroflumethiazide[no description available]medium10benzothiadiazine;
sulfonamide		antihypertensive agent;
diuretic
butamben[no description available]medium10amino acid ester;
benzoate ester;
primary amino compound;
substituted aniline		local anaesthetic
dibenzothiophene[no description available]medium10dibenzothiophenes;
mancude organic heterotricyclic parent		keratolytic drug
fludiazepam[no description available]medium101,4-benzodiazepinone;
organochlorine compound;
organofluorine compound		anxiolytic drug
flufenamic acid[no description available]medium10aromatic amino acid;
organofluorine compound		antipyretic;
EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug
hydrochlorothiazide[no description available]medium10benzothiadiazine;
organochlorine compound;
sulfonamide		antihypertensive agent;
diuretic;
environmental contaminant;
xenobiotic
meclofenamic acid[no description available]medium10aminobenzoic acid;
organochlorine compound;
secondary amino compound		analgesic;
anticonvulsant;
antineoplastic agent;
antipyretic;
antirheumatic drug;
EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor;
EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor;
non-steroidal anti-inflammatory drug
medazepam[no description available]medium10organic molecular entity
mefenamic acid[no description available]medium10aminobenzoic acid;
secondary amino compound		analgesic;
antipyretic;
antirheumatic drug;
EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor;
environmental contaminant;
non-steroidal anti-inflammatory drug;
xenobiotic
vitamin k 3[no description available]medium101,4-naphthoquinones;
vitamin K		angiogenesis inhibitor;
antineoplastic agent;
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor;
human urinary metabolite;
nutraceutical
fenamic acid[no description available]medium10aminobenzoic acid;
secondary amino compound		membrane transport modulator
nimetazepam[no description available]medium101,4-benzodiazepinone;
C-nitro compound		anticonvulsant;
antispasmodic drug;
GABA modulator;
sedative
nitrazepam[no description available]medium101,4-benzodiazepinone;
C-nitro compound		anticonvulsant;
antispasmodic drug;
drug metabolite;
GABA modulator;
sedative
phenazine[no description available]medium10azaarene;
heteranthrene;
mancude organic heterotricyclic parent;
phenazines;
polycyclic heteroarene
sulfadiazine[no description available]medium10pyrimidines;
substituted aniline;
sulfonamide antibiotic;
sulfonamide		antiinfective agent;
antimicrobial agent;
antiprotozoal drug;
coccidiostat;
drug allergen;
EC 1.1.1.153 [sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming)] inhibitor;
EC 2.5.1.15 (dihydropteroate synthase) inhibitor;
environmental contaminant;
xenobiotic
sulfadimethoxine[no description available]medium10aromatic ether;
pyrimidines;
substituted aniline;
sulfonamide antibiotic;
sulfonamide		antiinfective agent;
antimicrobial agent;
drug allergen;
environmental contaminant;
xenobiotic
sulfamerazine[no description available]medium10pyrimidines;
sulfonamide antibiotic;
sulfonamide		antiinfective agent;
drug allergen
sulfamonomethoxine[no description available]medium10benzenes;
sulfonamide
sulfanilamide[no description available]medium10substituted aniline;
sulfonamide antibiotic;
sulfonamide		antibacterial agent;
drug allergen;
EC 4.2.1.1 (carbonic anhydrase) inhibitor
sulfaphenazole[no description available]medium10primary amino compound;
pyrazoles;
substituted aniline;
sulfonamide antibiotic;
sulfonamide		antibacterial drug;
EC 1.14.13.181 (13-deoxydaunorubicin hydroxylase) inhibitor;
EC 1.14.13.67 (quinine 3-monooxygenase) inhibitor;
P450 inhibitor
sulfapyridine[no description available]medium10pyridines;
substituted aniline;
sulfonamide antibiotic;
sulfonamide		antiinfective agent;
dermatologic drug;
drug allergen;
environmental contaminant;
xenobiotic
sulfisomidine[no description available]medium10pyrimidines;
sulfonamide antibiotic;
sulfonamide		antiinfective agent
sulfisoxazole[no description available]medium10isoxazoles;
sulfonamide antibiotic;
sulfonamide		antibacterial drug;
drug allergen
tolnaftate[no description available]medium10monothiocarbamic esterantifungal drug
hydrocortisone acetate[no description available]medium10cortisol ester;
tertiary alpha-hydroxy ketone
cortisone acetate[no description available]medium10corticosteroid hormone
prednisolone[no description available]medium1011beta-hydroxy steroid;
17alpha-hydroxy steroid;
20-oxo steroid;
21-hydroxy steroid;
3-oxo-Delta(1),Delta(4)-steroid;
C21-steroid;
glucocorticoid;
primary alpha-hydroxy ketone;
tertiary alpha-hydroxy ketone		adrenergic agent;
anti-inflammatory drug;
antineoplastic agent;
drug metabolite;
environmental contaminant;
immunosuppressive agent;
xenobiotic
spironolactone[no description available]medium103-oxo-Delta(4) steroid;
oxaspiro compound;
steroid lactone;
thioester		aldosterone antagonist;
antihypertensive agent;
diuretic;
environmental contaminant;
xenobiotic
prednisolone acetate[no description available]medium10corticosteroid hormone
cyclobarbital[no description available]medium10barbiturates
allobarbital[no description available]medium10barbiturates
paramethasone[no description available]medium10fluorinated steroid
4-nitrobenzoic acid[no description available]medium10nitrobenzoic acid
fluocinolone acetonide[no description available]medium1011beta-hydroxy steroid;
20-oxo steroid;
21-hydroxy steroid;
3-oxo-Delta(1),Delta(4)-steroid;
cyclic ketal;
fluorinated steroid;
glucocorticoid;
organic heteropentacyclic compound;
primary alpha-hydroxy ketone		anti-inflammatory drug;
antipruritic drug
4-hydroxypropiophenone[no description available]medium10acetophenones
triamcinolone acetonide[no description available]medium1011beta-hydroxy steroid;
20-oxo steroid;
21-hydroxy steroid;
3-oxo-Delta(4) steroid;
cyclic ketal;
fluorinated steroid;
glucocorticoid;
primary alpha-hydroxy ketone		anti-allergic agent;
anti-inflammatory drug
p-tert-amylphenol[no description available]medium10alkylbenzene
dehydrocholic acid[no description available]medium1012-oxo steroid;
3-oxo-5beta-steroid;
7-oxo steroid;
oxo-5beta-cholanic acid		gastrointestinal drug
carbazole[no description available]medium10carbazole
xanthenes[no description available]medium10xanthene
phenothiazine[no description available]medium10phenothiazineferroptosis inhibitor;
plant metabolite;
radical scavenger
thianthrene[no description available]medium10mancude organic heterotricyclic parent;
organosulfur heterocyclic compound;
thianthrenes
ethyl benzoate[no description available]medium10benzoate ester;
ethyl ester		flavouring agent;
fragrance;
volatile oil component
butylparaben[no description available]medium10organic molecular entity
benzothiophene[no description available]medium101-benzothiophenes;
benzothiophene
benzothiazole[no description available]medium20benzothiazolesenvironmental contaminant;
plant metabolite;
xenobiotic
4-isopropylphenol[no description available]medium10phenolsflavouring agent
4-hydroxyacetophenone[no description available]medium10monohydroxyacetophenonefungal metabolite;
mouse metabolite;
plant metabolite
4-chloronitrobenzene[no description available]medium10C-nitro compound
ethylbenzene[no description available]medium40alkylbenzene
benzyl chloride[no description available]medium20benzyl chlorides
phenetole[no description available]medium10aromatic ether
1,4-dibromobenzene[no description available]medium10dibromobenzene
4-xylene[no description available]medium20xylene
isobutylmethylcarbinol[no description available]medium10
methyl cellosolve[no description available]medium20glycol etherprotic solvent;
solvent
diethylamine[no description available]medium10secondary aliphatic amine
1,4-butanediol[no description available]medium10butanediol;
glycol		neurotoxin;
prodrug;
protic solvent
1,5-pentanediol[no description available]medium10primary alcohol
mephobarbital[no description available]medium10barbituratesanticonvulsant
2-methylbutanol[no description available]medium10alkyl alcohol;
primary alcohol		Saccharomyces cerevisiae metabolite
p-cresyl acetate[no description available]medium10benzoate ester;
phenols
phenanthridine[no description available]medium10azaarene;
mancude organic heterotricyclic parent;
phenanthridines;
polycyclic heteroarene
acridines[no description available]medium10acridines;
mancude organic heterotricyclic parent;
polycyclic heteroarene		genotoxin
carbutamide[no description available]medium10benzenes;
sulfonamide
4-fluorophenol[no description available]medium10fluorophenol;
monofluorobenzenes
betamethasone[no description available]medium1011beta-hydroxy steroid;
17alpha-hydroxy steroid;
20-oxo steroid;
21-hydroxy steroid;
3-oxo-Delta(1),Delta(4)-steroid;
fluorinated steroid;
glucocorticoid;
primary alpha-hydroxy ketone;
tertiary alpha-hydroxy ketone		anti-asthmatic agent;
anti-inflammatory drug;
immunosuppressive agent
3,3-dimethyl-2-butanol[no description available]medium10
chenodeoxycholic acid[no description available]medium10bile acid;
C24-steroid;
dihydroxy-5beta-cholanic acid		human metabolite;
mouse metabolite
phloroglucinol dimethyl ether[no description available]medium10methoxybenzenes;
phenols
1,3-propanediol[no description available]medium20propane-1,3-diolsmetabolite;
protic solvent
phenylacetylene[no description available]medium10benzenes
4-iodophenol[no description available]medium10iodophenol
3-bromophenol[no description available]medium10
3-isopropylphenol[no description available]medium10
3-ethylphenol[no description available]medium10phenols
4-Ethoxyphenol[no description available]medium10aromatic ether;
phenols
hexamethylene glycol[no description available]medium10diol;
primary alcohol
4-propylphenol[no description available]medium10alkylbenzene
4-nitrophenyl acetate[no description available]medium10C-nitro compound;
phenyl acetates
4-n-Butylphenol[no description available]medium10phenols
sulfamethomidine[no description available]medium10organic molecular entity
2-octanol[no description available]medium10octanol;
secondary alcohol		plant metabolite;
volatile oil component
hydrocortisone-17-butyrate[no description available]medium10butyrate ester;
cortisol ester;
primary alpha-hydroxy ketone		dermatologic drug;
drug allergen
4-n-Pentylphenol[no description available]medium10phenols
4-ethylphenol[no description available]medium10phenolsfungal xenobiotic metabolite
triamcinolone[no description available]medium1011beta-hydroxy steroid;
16alpha-hydroxy steroid;
17alpha-hydroxy steroid;
20-oxo steroid;
21-hydroxy steroid;
3-oxo-Delta(4) steroid;
C21-steroid hormone;
fluorinated steroid;
glucocorticoid;
primary alpha-hydroxy ketone;
tertiary alpha-hydroxy ketone		anti-allergic agent;
anti-inflammatory drug
ursodeoxycholic acid[no description available]medium10bile acid;
C24-steroid;
dihydroxy-5beta-cholanic acid		human metabolite;
mouse metabolite
progabide[no description available]medium10diarylmethane
1-n-butylimidazole[no description available]medium10
phenoxazine[no description available]medium10phenoxazineferroptosis inhibitor;
radical scavenger
cresatin[no description available]medium10benzoate ester;
phenols
3-propylphenol[no description available]medium10
cyclobutanol[no description available]medium10
1-benzylimidazole[no description available]medium10
triflumizol[no description available]medium10
1-adamantaneacetic acid[no description available]medium10
cholic acid[no description available]medium1012alpha-hydroxy steroid;
3alpha-hydroxy steroid;
7alpha-hydroxy steroid;
bile acid;
C24-steroid;
trihydroxy-5beta-cholanic acid		human metabolite;
mouse metabolite
3-coumaric acid[no description available]medium103-coumaric acid
trans-4-coumaric acid[no description available]medium204-coumaric acidfood component;
mouse metabolite;
plant metabolite
cinnarizine[no description available]medium10diarylmethane;
N-alkylpiperazine;
olefinic compound		anti-allergic agent;
antiemetic;
calcium channel blocker;
geroprotector;
H1-receptor antagonist;
histamine antagonist;
muscarinic antagonist
epoprostenol[no description available]medium10prostaglandins Imouse metabolite
vorinostat[no description available]medium10dicarboxylic acid diamide;
hydroxamic acid		antineoplastic agent;
apoptosis inducer;
EC 3.5.1.98 (histone deacetylase) inhibitor
venlafaxine[no description available]medium10cyclohexanols;
monomethoxybenzene;
tertiary alcohol;
tertiary amino compound		adrenergic uptake inhibitor;
analgesic;
antidepressant;
dopamine uptake inhibitor;
environmental contaminant;
serotonin uptake inhibitor;
xenobiotic
3-hydroxy-3-methylbutene[no description available]medium10olefinic compound;
tertiary alcohol		animal metabolite;
fragrance;
pheromone;
plant metabolite
2-phenyl-2-propanol[no description available]high10benzyl alcohols;
tertiary alcohol		human xenobiotic metabolite;
Mycoplasma genitalium metabolite
captopril[no description available]medium10alkanethiol;
L-proline derivative;
N-acylpyrrolidine;
pyrrolidinemonocarboxylic acid		antihypertensive agent;
EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor
trimethylsilanol[no description available]medium10
l 687384[no description available]medium10
indinavir sulfate[no description available]medium10dicarboxylic acid diamide;
N-(2-hydroxyethyl)piperazine;
piperazinecarboxamide		HIV protease inhibitor
urea[no description available]medium10isourea;
monocarboxylic acid amide;
one-carbon compound		Daphnia magna metabolite;
Escherichia coli metabolite;
fertilizer;
flour treatment agent;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite
iodine[no description available]medium10halide anion;
monoatomic iodine		human metabolite
ammonium sulfate[no description available]medium140ammonium salt;
inorganic sulfate salt		fertilizer
fluorine[no description available]medium30diatomic fluorine;
gas molecular entity		NMR chemical shift reference compound
mocetinostat[no description available]medium20aminopyrimidine;
benzamides;
pyridines;
secondary amino compound;
secondary carboxamide;
substituted aniline		antineoplastic agent;
apoptosis inducer;
autophagy inducer;
cardioprotective agent;
EC 3.5.1.98 (histone deacetylase) inhibitor;
hepatotoxic agent
1-anilino-8-naphthalenesulfonate[no description available]medium320aminonaphthalene;
naphthalenesulfonic acid		fluorescent probe
linoleic acid[no description available]medium10octadecadienoic acid;
omega-6 fatty acid		algal metabolite;
Daphnia galeata metabolite;
plant metabolite
cephalosporin c[no description available]medium10cephalosporinfungal metabolite
lithium[no description available]medium40alkali metal atom
fr 901464[no description available]medium10
trimethyloxamine[no description available]medium70tertiary amine oxideEscherichia coli metabolite;
metabolite;
osmolyte
aluminum[no description available]medium10boron group element atom;
elemental aluminium;
metal atom
zeolites[no description available]medium20
azobenzene[no description available]medium10azobenzenes
lead[no description available]medium10carbon group element atom;
elemental lead;
metal atom		neurotoxin
nitrosobenzene[no description available]medium10benzenes;
nitroso compound		xenobiotic metabolite
monolaurin[no description available]medium101-monoglyceride;
dodecanoate ester;
rac-1-monoacylglycerol
lauric acid methyl ester[no description available]medium10dodecanoate ester;
fatty acid methyl ester		metabolite
glycerol[no description available]medium160alditol;
triol		algal metabolite;
detergent;
Escherichia coli metabolite;
geroprotector;
human metabolite;
mouse metabolite;
osmolyte;
Saccharomyces cerevisiae metabolite;
solvent
permanganate[no description available]medium10manganese oxoacid
methyl tert-butyl ether[no description available]medium891etherfuel additive;
metabolite;
non-polar solvent
dimethyl sulfoxide[no description available]medium160sulfoxide;
volatile organic compound		alkylating agent;
antidote;
Escherichia coli metabolite;
geroprotector;
MRI contrast agent;
non-narcotic analgesic;
polar aprotic solvent;
radical scavenger
oleic acid[no description available]medium20octadec-9-enoic acidantioxidant;
Daphnia galeata metabolite;
EC 3.1.1.1 (carboxylesterase) inhibitor;
Escherichia coli metabolite;
mouse metabolite;
plant metabolite;
solvent
ribose[no description available]medium10D-ribose;
ribopyranose
D-fructopyranose[no description available]medium30cyclic hemiketal;
D-fructose;
fructopyranose		sweetening agent
octylamine[no description available]medium10primary aliphatic aminemetabolite
oligonucleotides[no description available]medium30
hydroxyl radical[no description available]medium290oxygen hydride;
oxygen radical;
reactive oxygen species
ozone[no description available]medium150elemental molecule;
gas molecular entity;
reactive oxygen species;
triatomic oxygen		antiseptic drug;
disinfectant;
electrophilic reagent;
greenhouse gas;
mutagen;
oxidising agent;
tracer
sodium persulfate[no description available]medium20
methyl orange[no description available]medium10
hexachloroethane[no description available]medium10chlorocarbon;
chloroethanes		carcinogenic agent;
refrigerant
tetrachloroethylene[no description available]medium60chlorocarbon;
chloroethenes		nephrotoxic agent
peroxymonosulfate[no description available]medium10sulfur oxide;
sulfur oxoanion
ethane[no description available]medium10alkane;
gas molecular entity		plant metabolite;
refrigerant
edetic acid[no description available]medium70ethylenediamine derivative;
polyamino carboxylic acid;
tetracarboxylic acid		anticoagulant;
antidote;
chelator;
copper chelator;
geroprotector
malondialdehyde[no description available]medium20dialdehydebiomarker
2,2'-azino-di-(3-ethylbenzothiazoline)-6-sulfonic acid[no description available]medium10
limonene[no description available]medium10cycloalkene;
p-menthadiene		human metabolite
tempo carboxylic acid[no description available]medium10aminoxyls;
piperidinemonocarboxylic acid		MRI contrast agent;
radical scavenger;
spin label
lipoamide[no description available]medium30dithiolanes;
monocarboxylic acid amide		Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite
ethyl tert-butyl ether[no description available]medium201ether;
volatile organic compound		fuel additive
caseins[no description available]medium10
casein hydrolysate[no description available]medium10
tris(2-carboxyethyl)phosphine[no description available]medium10phosphine derivative;
tricarboxylic acid		reducing agent
methane[no description available]medium70alkane;
gas molecular entity;
mononuclear parent hydride;
one-carbon compound		bacterial metabolite;
fossil fuel;
greenhouse gas
decane[no description available]medium20alkane
cobalt[no description available]medium60cobalt group element atom;
metal allergen		micronutrient
sodium azide[no description available]medium20inorganic sodium saltantibacterial agent;
explosive;
mitochondrial respiratory-chain inhibitor;
mutagen
quinone[no description available]medium201,4-benzoquinonescofactor;
human xenobiotic metabolite;
mouse metabolite
methylene blue[no description available]medium10organic chloride saltacid-base indicator;
antidepressant;
antimalarial;
antimicrobial agent;
antioxidant;
cardioprotective agent;
EC 1.4.3.4 (monoamine oxidase) inhibitor;
EC 3.1.1.8 (cholinesterase) inhibitor;
EC 4.6.1.2 (guanylate cyclase) inhibitor;
fluorochrome;
histological dye;
neuroprotective agent;
physical tracer
hydrogen carbonate[no description available]medium20carbon oxoanioncofactor;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite
homoserine[no description available]medium10amino acid zwitterion;
homoserine		algal metabolite;
Escherichia coli metabolite;
human metabolite;
Saccharomyces cerevisiae metabolite
chlorosulfonyl isocyanate[no description available]medium10
cyanates[no description available]medium10
hydroxide ion[no description available]medium20oxygen hydridemouse metabolite
formal glycol[no description available]medium10cyclic acetal;
dioxolane
1,4-dioxane[no description available]medium10dioxane;
volatile organic compound		carcinogenic agent;
metabolite;
NMR chemical shift reference compound;
non-polar solvent
propane[no description available]medium30alkane;
gas molecular entity		food propellant
tes[no description available]medium10amino sulfonic acid;
ethanolamines;
TES
spirilloxanthin[no description available]medium10carotenoid etherbacterial metabolite
bacteriochlorophylls[no description available]medium10bacteriochlorophyll;
methyl ester
mustard gas[no description available]medium20ethyl sulfide;
organochlorine compound		alkylating agent;
carcinogenic agent;
vesicant
catechol[no description available]medium10catecholsallelochemical;
genotoxin;
plant metabolite
iridium[no description available]medium10cobalt group element atom;
platinum group metal atom
oxazolone[no description available]medium10
thiazoles[no description available]medium201,3-thiazoles;
mancude organic heteromonocyclic parent;
monocyclic heteroarene
dibutyl phthalate[no description available]medium10diester;
phthalate ester		EC 3.2.1.20 (alpha-glucosidase) inhibitor;
environmental contaminant;
metabolite;
plasticiser;
teratogenic agent
zinc oxide[no description available]medium10zinc molecular entity
vinyl acetate[no description available]medium10acetate ester
fenton's reagent[no description available]medium30
fenofibrate[no description available]medium30aromatic ether;
chlorobenzophenone;
isopropyl ester;
monochlorobenzenes		antilipemic drug;
environmental contaminant;
geroprotector;
xenobiotic
methyl carbonate[no description available]medium20carbonate esterreagent;
solvent
carbonates[no description available]medium50carbon oxoanion
formaldehyde[no description available]medium110aldehyde;
one-carbon compound		allergen;
carcinogenic agent;
disinfectant;
EC 3.5.1.4 (amidase) inhibitor;
environmental contaminant;
Escherichia coli metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite
tempo[no description available]medium10aminoxyls;
piperidines		catalyst;
ferroptosis inhibitor;
radical scavenger
cellulose[no description available]medium30glycoside
deoxycytidine[no description available]medium10pyrimidine 2'-deoxyribonucleosideEscherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite
gemcitabine[no description available]medium10organofluorine compound;
pyrimidine 2'-deoxyribonucleoside		antimetabolite;
antineoplastic agent;
antiviral drug;
DNA synthesis inhibitor;
EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor;
environmental contaminant;
immunosuppressive agent;
photosensitizing agent;
prodrug;
radiosensitizing agent;
xenobiotic
cremophor el[no description available]medium10
sucrose[no description available]medium50glycosyl glycosidealgal metabolite;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
osmolyte;
Saccharomyces cerevisiae metabolite;
sweetening agent
perfluorooctane[no description available]medium10fluoroalkane;
fluorocarbon
1,3,5-triallyl isocyanurate[no description available]medium10triazines
rifampin[no description available]medium10cyclic ketal;
hydrazone;
N-iminopiperazine;
N-methylpiperazine;
rifamycins;
semisynthetic derivative;
zwitterion		angiogenesis inhibitor;
antiamoebic agent;
antineoplastic agent;
antitubercular agent;
DNA synthesis inhibitor;
EC 2.7.7.6 (RNA polymerase) inhibitor;
Escherichia coli metabolite;
geroprotector;
leprostatic drug;
neuroprotective agent;
pregnane X receptor agonist;
protein synthesis inhibitor
rifapentine[no description available]medium10N-alkylpiperazine;
N-iminopiperazine;
rifamycins		antitubercular agent;
leprostatic drug
paclitaxel[no description available]medium20taxane diterpenoid;
tetracyclic diterpenoid		antineoplastic agent;
human metabolite;
metabolite;
microtubule-stabilising agent
isoniazid[no description available]medium10carbohydrazideantitubercular agent;
drug allergen
diatrizoic acid[no description available]medium10acetamides;
benzoic acids;
organoiodine compound		environmental contaminant;
radioopaque medium;
xenobiotic
boron[no description available]medium10boron group element atom;
metalloid atom;
nonmetal atom		micronutrient
nitrates[no description available]medium40monovalent inorganic anion;
nitrogen oxoanion;
reactive nitrogen species
phenyl acetate[no description available]medium50benzenes;
phenyl acetates
phenoxyacetic acid[no description available]medium10aromatic ether;
monocarboxylic acid		allergen;
Aspergillus metabolite;
human xenobiotic metabolite;
plant growth retardant
mupirocin[no description available]medium10alpha,beta-unsaturated carboxylic ester;
epoxide;
monocarboxylic acid;
oxanes;
secondary alcohol;
triol		antibacterial drug;
bacterial metabolite;
protein synthesis inhibitor
docetaxel anhydrous[no description available]medium10secondary alpha-hydroxy ketone;
tetracyclic diterpenoid		antimalarial;
antineoplastic agent;
photosensitizing agent
phosphatidylcholines[no description available]medium401,2-diacyl-sn-glycero-3-phosphocholine
formamide[no description available]medium20carboximidic acid;
formamides;
monocarboxylic acid amide;
one-carbon compound		solvent
guanosine[no description available]medium10guanosines;
purines D-ribonucleoside		fundamental metabolite
4-chlorobenzoic acid[no description available]medium10monochlorobenzoic acidbacterial xenobiotic metabolite
tri-n-butylphosphine[no description available]medium20
leucine[no description available]medium10amino acid zwitterion;
L-alpha-amino acid;
leucine;
proteinogenic amino acid;
pyruvate family amino acid		algal metabolite;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
plant metabolite;
Saccharomyces cerevisiae metabolite
valine[no description available]medium10L-alpha-amino acid zwitterion;
L-alpha-amino acid;
proteinogenic amino acid;
pyruvate family amino acid;
valine		algal metabolite;
Escherichia coli metabolite;
human metabolite;
micronutrient;
mouse metabolite;
nutraceutical;
Saccharomyces cerevisiae metabolite
2-amino-3,3-dimethylbutanoic acid[no description available]medium10non-proteinogenic alpha-amino acidmetabolite
trioctylmethylammonium[no description available]medium10quaternary ammonium ion
trifluoroacetic acid[no description available]medium10fluoroalkanoic acidhuman xenobiotic metabolite;
NMR chemical shift reference compound;
reagent
ascorbic acid[no description available]medium40ascorbic acid;
vitamin C		coenzyme;
cofactor;
flour treatment agent;
food antioxidant;
food colour retention agent;
geroprotector;
plant metabolite;
skin lightening agent
1-butyl-3-methylimidazolium[no description available]medium101-alkyl-3-methylimidazolium
ruthenium[no description available]medium10iron group element atom;
platinum group metal atom
osmium[no description available]medium10iron group element atom;
platinum group metal atom
1-butyl-3-methylimidazolium hexafluorophosphate[no description available]medium10
alkenes[no description available]medium20
2,3,4,6-tetrachlorophenol[no description available]medium20tetrachlorophenolxenobiotic metabolite
tungstate[no description available]medium10divalent inorganic anion;
tungsten oxoanion
trehalose[no description available]medium10trehaloseEscherichia coli metabolite;
geroprotector;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite
muramidase[no description available]medium30
thioflavin t[no description available]medium10organic chloride saltfluorochrome;
geroprotector;
histological dye
2-methylpentane[no description available]medium50alkane
uridine monophosphate[no description available]medium20pyrimidine ribonucleoside 5'-monophosphate;
uridine 5'-phosphate		Escherichia coli metabolite;
human metabolite;
mouse metabolite
levofloxacin[no description available]medium309-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid;
fluoroquinolone antibiotic;
quinolone antibiotic		antibacterial drug;
DNA synthesis inhibitor;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor;
topoisomerase IV inhibitor
ofloxacin[no description available]medium303-oxo monocarboxylic acid;
N-arylpiperazine;
N-methylpiperazine;
organofluorine compound;
oxazinoquinoline
cyclin d1[no description available]medium10
laccase[no description available]medium10
thiourea[no description available]medium20one-carbon compound;
thioureas;
ureas		antioxidant;
chromophore
dimetridazole[no description available]medium10C-nitro compound;
imidazoles		antiparasitic agent;
antiprotozoal drug
tinidazole[no description available]medium10imidazolesantiamoebic agent;
antibacterial drug;
antiparasitic agent;
antiprotozoal drug
metronidazole[no description available]medium10C-nitro compound;
imidazoles;
primary alcohol		antiamoebic agent;
antibacterial drug;
antimicrobial agent;
antiparasitic agent;
antitrichomonal drug;
environmental contaminant;
prodrug;
radiosensitizing agent;
xenobiotic
azomycin[no description available]medium10C-nitro compound;
imidazoles		antitubercular agent
bisphenol a[no description available]medium30bisphenolendocrine disruptor;
environmental contaminant;
xenobiotic;
xenoestrogen
riboflavin[no description available]medium10flavin;
vitamin B2		anti-inflammatory agent;
antioxidant;
cofactor;
Escherichia coli metabolite;
food colouring;
fundamental metabolite;
human urinary metabolite;
mouse metabolite;
photosensitizing agent;
plant metabolite
tertiary-amyl methyl ether[no description available]medium80
ovalbumin[no description available]medium10
tyrosine[no description available]medium10amino acid zwitterion;
erythrose 4-phosphate/phosphoenolpyruvate family amino acid;
L-alpha-amino acid;
proteinogenic amino acid;
tyrosine		EC 1.3.1.43 (arogenate dehydrogenase) inhibitor;
fundamental metabolite;
micronutrient;
nutraceutical
benzyloxyresorufin[no description available]medium10
2-ethylhexyl nitrate[no description available]medium10
3-nitrobenzyl alcohol[no description available]medium10C-nitro compound
palladium[no description available]medium30metal allergen;
nickel group element atom;
platinum group metal atom
durapatite[no description available]medium10
undecane[no description available]medium10alkane
dichlorodicyanobenzoquinone[no description available]medium20
iodine[no description available]medium20diatomic iodinenutrient
cimetidine[no description available]medium10aliphatic sulfide;
guanidines;
imidazoles;
nitrile		adjuvant;
analgesic;
anti-ulcer drug;
H2-receptor antagonist;
P450 inhibitor
saxitoxin[no description available]medium10alkaloid;
carbamate ester;
guanidines;
ketone hydrate;
paralytic shellfish toxin;
pyrrolopurine		cyanotoxin;
marine metabolite;
neurotoxin;
sodium channel blocker;
toxin
1,2-o-isopropylidene-d-glucofuranose[no description available]medium10
palmitic acid[no description available]medium20long-chain fatty acid;
straight-chain saturated fatty acid		algal metabolite;
Daphnia magna metabolite;
EC 1.1.1.189 (prostaglandin-E2 9-reductase) inhibitor;
plant metabolite
titanium[no description available]medium30titanium group element atom
titanium dioxide[no description available]medium20titanium oxidesfood colouring
platinum[no description available]medium10elemental platinum;
nickel group element atom;
platinum group metal atom
tungsten[no description available]medium10chromium group element atommicronutrient
coumarin[no description available]medium10coumarinsfluorescent dye;
human metabolite;
plant metabolite
citral[no description available]medium10enal;
monoterpenoid;
polyprenal		plant metabolite;
volatile oil component
hydroxycitronellal[no description available]medium10tertiary alcoholallergen;
fragrance
aluminum oxide[no description available]medium10
ferrous oxide[no description available]medium10iron oxide
dichlorprop[no description available]medium10aromatic ether;
dichlorobenzene;
monocarboxylic acid
2,4-dichlorophenoxyacetic acid[no description available]medium10chlorophenoxyacetic acid;
dichlorobenzene		agrochemical;
defoliant;
EC 1.1.1.25 (shikimate dehydrogenase) inhibitor;
environmental contaminant;
phenoxy herbicide;
synthetic auxin
cilostazol[no description available]medium10lactam;
tetrazoles		anticoagulant;
bronchodilator agent;
EC 3.1.4.17 (3',5'-cyclic-nucleotide phosphodiesterase) inhibitor;
fibrin modulating drug;
neuroprotective agent;
platelet aggregation inhibitor;
vasodilator agent
carbene[no description available]medium10carbene;
methanediyl
benzoin[no description available]medium10benzoins;
secondary alpha-hydroxy ketone		EC 3.1.1.1 (carboxylesterase) inhibitor
hydrogen[no description available]medium40elemental hydrogen;
elemental molecule;
gas molecular entity		antioxidant;
electron donor;
food packaging gas;
fuel;
human metabolite
triazoles[no description available]medium201,2,3-triazole
gadolinium[no description available]medium20f-block element atom;
lanthanoid atom
apaflurane[no description available]medium10
lactose[no description available]medium10lactose
4-nitrophenyl palmitate[no description available]medium10C-nitro compound;
hexadecanoate ester
glucose, (beta-d)-isomer[no description available]medium20D-glucopyranoseepitope;
mouse metabolite
glyburide[no description available]medium20monochlorobenzenes;
N-sulfonylurea		anti-arrhythmia drug;
EC 2.7.1.33 (pantothenate kinase) inhibitor;
EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor;
hypoglycemic agent
docusate[no description available]medium10diester;
organosulfonic acid
1-monooleoyl-rac-glycerol[no description available]medium101-acylglycerol 18:1;
monooleoylglycerol		plant metabolite
glutaral[no description available]medium10dialdehydecross-linking reagent;
disinfectant;
fixative
eicosapentaenoic acid[no description available]medium10icosapentaenoic acid;
omega-3 fatty acid		anticholesteremic drug;
antidepressant;
antineoplastic agent;
Daphnia galeata metabolite;
fungal metabolite;
micronutrient;
mouse metabolite;
nutraceutical
octane[no description available]medium10alkanexenobiotic
formic acid[no description available]medium30monocarboxylic acidantibacterial agent;
astringent;
metabolite;
protic solvent;
solvent
potassium persulfate[no description available]medium10
1-phenethylamine[no description available]medium10phenylethylaminehuman metabolite
orphenadrine[no description available]medium10ether;
tertiary amino compound		antidyskinesia agent;
antiparkinson drug;
H1-receptor antagonist;
muscarinic antagonist;
muscle relaxant;
NMDA receptor antagonist;
parasympatholytic
methacryloyloxydecyl dihydrogen phosphate[no description available]medium10
zirconium[no description available]medium10titanium group element atom
yttrium[no description available]medium10d-block element atom;
rare earth metal atom;
scandium group element atom
cyclosporine[no description available]medium10
proline[no description available]medium10amino acid zwitterion;
glutamine family amino acid;
L-alpha-amino acid;
proline;
proteinogenic amino acid		algal metabolite;
compatible osmolytes;
Escherichia coli metabolite;
micronutrient;
mouse metabolite;
nutraceutical;
Saccharomyces cerevisiae metabolite
dichlorophen[no description available]medium10bridged diphenyl fungicide;
diarylmethane
clorophene[no description available]medium10
nortriptyline[no description available]medium10organic tricyclic compound;
secondary amine		adrenergic uptake inhibitor;
analgesic;
antidepressant;
antineoplastic agent;
apoptosis inducer;
drug metabolite
deet[no description available]medium10benzamides;
monocarboxylic acid amide		environmental contaminant;
insect repellent;
xenobiotic
skatole[no description available]medium10methylindolehuman metabolite;
mammalian metabolite
benzotriazole[no description available]medium10benzotriazolesenvironmental contaminant;
xenobiotic
alpha-chymotrypsin[no description available]medium30
stearates[no description available]medium10
stearic acid[no description available]medium10long-chain fatty acid;
saturated fatty acid;
straight-chain saturated fatty acid		algal metabolite;
Daphnia magna metabolite;
human metabolite;
plant metabolite
1-butyl-3-methylimidazolium trifluoromethanesulfonate[no description available]medium10
gadolinium chloride[no description available]medium10gadolinium coordination entityTRP channel blocker
fomepizole[no description available]medium20pyrazolesantidote;
EC 1.1.1.1 (alcohol dehydrogenase) inhibitor;
protective agent
staurosporine[no description available]medium10ammonium ion derivative
nitroblue tetrazolium[no description available]medium10organic cation
diphenyleneiodonium[no description available]medium10organic cation
pyrazines[no description available]medium10diazine;
pyrazines		Daphnia magna metabolite
2-methyl-6-(4-methoxyphenyl)-3,7-dihydroimidazo(1,2-alpha)pyrazin-3-one[no description available]medium10
methyl linoleate[no description available]medium20fatty acid methyl esterplant metabolite
catechin[no description available]medium10catechinantioxidant;
plant metabolite
d-alpha tocopherol[no description available]medium20alpha-tocopherolalgal metabolite;
antiatherogenic agent;
anticoagulant;
antioxidant;
antiviral agent;
EC 2.7.11.13 (protein kinase C) inhibitor;
immunomodulator;
micronutrient;
nutraceutical;
plant metabolite
quercetin[no description available]medium107-hydroxyflavonol;
pentahydroxyflavone		antibacterial agent;
antineoplastic agent;
antioxidant;
Aurora kinase inhibitor;
chelator;
EC 1.10.99.2 [ribosyldihydronicotinamide dehydrogenase (quinone)] inhibitor;
geroprotector;
phytoestrogen;
plant metabolite;
protein kinase inhibitor;
radical scavenger
titanocene[no description available]medium10
tert-butylhydroperoxide[no description available]medium30alkyl hydroperoxideantibacterial agent;
oxidising agent
Brilliant Blue[no description available]medium20organic molecular entity
methyl oleate[no description available]medium10fatty acid methyl ester
cesium[no description available]medium10alkali metal atom
losartan potassium[no description available]medium10
chromates[no description available]medium10chromium oxoanion;
divalent inorganic anion		oxidising agent
ketene[no description available]medium10ketene
trifluoromethanesulfonic acid[no description available]medium10one-carbon compound;
perfluoroalkanesulfonic acid
acetylene[no description available]medium10alkyne;
gas molecular entity;
terminal acetylenic compound
malonic acid[no description available]medium10alpha,omega-dicarboxylic acidhuman metabolite
trp-lys-tyr-met-val-met[no description available]medium10
carbachol[no description available]medium10ammonium salt;
carbamate ester		cardiotonic drug;
miotic;
muscarinic agonist;
nicotinic acetylcholine receptor agonist;
non-narcotic analgesic
tert-butyl acetate[no description available]medium30
diisopropyl ether[no description available]medium30
n-butoxyethanol[no description available]medium10glycol ether;
primary alcohol		protic solvent
n-methylpyrrolidone[no description available]medium10lactam;
N-alkylpyrrolidine;
pyrrolidin-2-ones		polar aprotic solvent
bromide[no description available]medium10halide anion;
monoatomic bromine
azobis(isobutyronitrile)[no description available]medium10
4-cymene[no description available]medium10monoterpene;
toluenes		human urinary metabolite;
plant metabolite;
volatile oil component
gamma-terpinene[no description available]medium10cyclohexadiene;
monoterpene		antioxidant;
human xenobiotic metabolite;
plant metabolite;
volatile oil component
betadex[no description available]medium30cyclodextrin
cephalothin[no description available]medium10azabicycloalkene;
beta-lactam antibiotic allergen;
carboxylic acid;
cephalosporin;
semisynthetic derivative;
thiophenes		antibacterial drug;
antimicrobial agent
ferrous sulfate[no description available]medium10iron molecular entity;
metal sulfate		reducing agent
fura-2[no description available]medium10
lysophosphatidylcholines[no description available]medium101-O-acyl-sn-glycero-3-phosphocholine
dronabinol[no description available]medium10benzochromene;
diterpenoid;
phytocannabinoid;
polyketide		cannabinoid receptor agonist;
epitope;
hallucinogen;
metabolite;
non-narcotic analgesic
potassium permanganate[no description available]medium10
rutin[no description available]medium10disaccharide derivative;
quercetin O-glucoside;
rutinoside;
tetrahydroxyflavone		antioxidant;
metabolite
mannose[no description available]medium10D-aldohexose;
D-mannose;
mannopyranose		metabolite
chromium[no description available]medium10chromium cation;
monoatomic hexacation
nickel[no description available]medium10metal allergen;
nickel group element atom		epitope;
micronutrient
chromium[no description available]medium10chromium group element atom;
metal allergen		micronutrient
fluorides[no description available]medium10halide anion;
monoatomic fluorine
fluoromethane[no description available]medium10fluorohydrocarbon;
fluoromethanes;
methyl halides		refrigerant
heme[no description available]medium10
styrene[no description available]medium10styrenes;
vinylarene;
volatile organic compound		mouse metabolite;
mutagen;
plant metabolite
fluorexon[no description available]medium10xanthene dyefluorochrome
erythrosine[no description available]medium10
sodium carbonate[no description available]medium20carbonate salt;
organic sodium salt
benzo-1,2,3-thiadiazole[no description available]medium10
nitrendipine[no description available]medium10C-nitro compound;
dicarboxylic acids and O-substituted derivatives;
diester;
dihydropyridine;
ethyl ester;
methyl ester		antihypertensive agent;
calcium channel blocker;
geroprotector;
vasodilator agent
phthalocyanine[no description available]medium10phthalocyanines;
tetrapyrrole fundamental parent
beta-lactams[no description available]medium10beta-lactam antibiotic allergen;
beta-lactam
6-o-palmitoylascorbic acid[no description available]medium10fatty acid ester
propylene glycol[no description available]medium20glycol;
propane-1,2-diols		allergen;
human xenobiotic metabolite;
mouse metabolite;
protic solvent
dicyclopentadiene[no description available]medium10cyclic olefin
n-vinyl-2-pyrrolidinone[no description available]medium10pyrrolidin-2-ones
danazol[no description available]medium1017beta-hydroxy steroid;
terminal acetylenic compound		anti-estrogen;
estrogen antagonist;
geroprotector
betaine[no description available]medium10amino-acid betaine;
glycine derivative		fundamental metabolite
isobutylene[no description available]medium10alkene;
gas molecular entity
fluorosulfonic acid[no description available]medium10sulfur oxoacidNMR solvent
1,2-benzenedithiol[no description available]medium10
sulfur[no description available]medium10chalcogen;
nonmetal atom		macronutrient
acrylamide[no description available]medium10acrylamides;
N-acylammonia;
primary carboxamide		alkylating agent;
carcinogenic agent;
Maillard reaction product;
mutagen;
neurotoxin
1,2-dipalmitoylphosphatidylcholine[no description available]medium10
congo red[no description available]medium10bis(azo) compound
nitrous oxide[no description available]medium50gas molecular entity;
nitrogen oxide		analgesic;
bacterial metabolite;
food packaging gas;
food propellant;
general anaesthetic;
greenhouse gas;
inhalation anaesthetic;
NMDA receptor antagonist;
raising agent;
refrigerant;
vasodilator agent
2-methylisoborneol[no description available]medium10
geosmin[no description available]medium10geosmin
terephthalic acid[no description available]medium10benzenedicarboxylic acid
pulmicort[no description available]medium1011beta-hydroxy steroid;
20-oxo steroid;
21-hydroxy steroid;
3-oxo-Delta(1),Delta(4)-steroid;
cyclic acetal;
glucocorticoid;
primary alpha-hydroxy ketone		anti-inflammatory drug;
bronchodilator agent;
drug allergen
ubiquinone[no description available]medium10
2-hydroxyisobutyric acid[no description available]medium402-hydroxy monocarboxylic acidhuman xenobiotic metabolite
potassium dichromate[no description available]medium10potassium saltallergen;
oxidising agent;
sensitiser
hydrochloric acid[no description available]medium10chlorine molecular entity;
gas molecular entity;
hydrogen halide;
mononuclear parent hydride		mouse metabolite
mercury[no description available]medium20elemental mercury;
zinc group element atom		neurotoxin
benzo(a)pyrene[no description available]medium20ortho- and peri-fused polycyclic arenecarcinogenic agent;
mouse metabolite
hexafluoroisopropanol[no description available]medium10organofluorine compound;
secondary alcohol		drug metabolite
trifluoroethanol[no description available]medium10fluoroalcohol
deoxyguanosine[no description available]medium10purine 2'-deoxyribonucleoside;
purines 2'-deoxy-D-ribonucleoside		Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite
tert-butylamine[no description available]medium10primary aliphatic amine
arsenic[no description available]medium20metalloid atom;
pnictogen		micronutrient
monomethylarsonic acid[no description available]medium10arsonic acids;
one-carbon compound;
organoarsonic acid
cacodylic acid[no description available]medium10organoarsenic compoundxenobiotic metabolite
apaziquone[no description available]medium10indoles
tin[no description available]medium10carbon group element atom;
elemental tin;
metal atom		micronutrient
manganese[no description available]medium10elemental manganese;
manganese group element atom		Escherichia coli metabolite;
micronutrient
mannans[no description available]medium10
dinoprost[no description available]medium10monocarboxylic acid;
prostaglandins Falpha		human metabolite;
mouse metabolite
1-hexadecyl-2-acetyl-glycero-3-phosphocholine[no description available]medium102-acetyl-1-alkyl-sn-glycero-3-phosphocholineantihypertensive agent;
beta-adrenergic antagonist;
bronchoconstrictor agent;
hematologic agent;
vasodilator agent
6-carboxytetramethylrhodamine[no description available]medium10
5-carboxytetramethylrhodamine[no description available]medium10xanthenesfluorochrome
octyl glucoside[no description available]medium10beta-D-glucosideplant metabolite
2,4-dinitrophenol[no description available]medium10dinitrophenolallergen;
antiseptic drug;
bacterial xenobiotic metabolite;
geroprotector;
oxidative phosphorylation inhibitor
aminoimidazole carboxamide[no description available]medium10aminoimidazole;
monocarboxylic acid amide		mouse metabolite
iprodione[no description available]medium10benzenes;
dichlorophenyl dicarboximide fungicide;
imidazole fungicide;
imidazolidine-2,4-dione;
ureas		antifungal agrochemical;
nematicide
hydantoins[no description available]medium10imidazolidine-2,4-dione
carbon monoxide[no description available]medium10carbon oxide;
gas molecular entity;
one-carbon compound		biomarker;
EC 1.9.3.1 (cytochrome c oxidase) inhibitor;
human metabolite;
ligand;
metabolite;
mitochondrial respiratory-chain inhibitor;
mouse metabolite;
neurotoxin;
neurotransmitter;
P450 inhibitor;
probe;
signalling molecule;
vasodilator agent
tosylarginine methyl ester[no description available]medium30guanidines;
L-arginine ester;
methyl ester;
sulfonamide
acth (4-10)[no description available]medium10
naloxone[no description available]medium10morphinane alkaloid;
organic heteropentacyclic compound;
tertiary alcohol		antidote to opioid poisoning;
central nervous system depressant;
mu-opioid receptor antagonist
xanthine[no description available]medium10xanthineSaccharomyces cerevisiae metabolite
histidine[no description available]medium30amino acid zwitterion;
histidine;
L-alpha-amino acid;
polar amino acid zwitterion;
proteinogenic amino acid		algal metabolite;
Escherichia coli metabolite;
human metabolite;
micronutrient;
mouse metabolite;
nutraceutical;
Saccharomyces cerevisiae metabolite
potassium nitrite[no description available]medium10
cysteamine[no description available]medium10amine;
thiol		geroprotector;
human metabolite;
mouse metabolite;
radiation protective agent
nitrites[no description available]medium10monovalent inorganic anion;
nitrogen oxoanion;
reactive nitrogen species		human metabolite
idoxuridine[no description available]medium10organoiodine compound;
pyrimidine 2'-deoxyribonucleoside		antiviral drug;
DNA synthesis inhibitor
choline[no description available]medium10cholinesallergen;
Daphnia magna metabolite;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
neurotransmitter;
nutrient;
plant metabolite;
Saccharomyces cerevisiae metabolite
chlordiazepoxide[no description available]medium10benzodiazepine
argon[no description available]medium10monoatomic argon;
noble gas atom;
p-block element atom		food packaging gas;
neuroprotective agent
uridine[no description available]medium10uridinesdrug metabolite;
fundamental metabolite;
human metabolite
n'-nitrosonornicotine[no description available]medium10pyridines;
pyrrolidines
ammonium hydroxide[no description available]medium10azane;
gas molecular entity;
mononuclear parent hydride		EC 3.5.1.4 (amidase) inhibitor;
metabolite;
mouse metabolite;
neurotoxin;
NMR chemical shift reference compound;
nucleophilic reagent;
refrigerant
diphenylhexatriene[no description available]medium10alkatrienefluorochrome
acetylthiocholine[no description available]medium10
acetylcysteine[no description available]medium10acetylcysteine;
L-cysteine derivative;
N-acetyl-L-amino acid		antidote to paracetamol poisoning;
antiinfective agent;
antioxidant;
antiviral drug;
ferroptosis inhibitor;
geroprotector;
human metabolite;
mucolytic;
radical scavenger;
vulnerary
anserine[no description available]medium10beta-alanine derivative;
dipeptide;
zwitterion		animal metabolite;
mouse metabolite
glycine[no description available]medium10alpha-amino acid;
amino acid zwitterion;
proteinogenic amino acid;
serine family amino acid		EC 2.1.2.1 (glycine hydroxymethyltransferase) inhibitor;
fundamental metabolite;
hepatoprotective agent;
micronutrient;
neurotransmitter;
NMDA receptor agonist;
nutraceutical
cysteine[no description available]medium10cysteiniumfundamental metabolite
homocarnosine[no description available]medium10dipeptide zwitterion;
dipeptide;
homocarnosine;
L-histidine derivative;
N-acyl-L-alpha-amino acid anion;
N-acyl-L-alpha-amino acid		human metabolite
penicillamine[no description available]medium10non-proteinogenic alpha-amino acid;
penicillamine		antirheumatic drug;
chelator;
copper chelator;
drug allergen
carnosine[no description available]medium10amino acid zwitterion;
dipeptide		anticonvulsant;
antineoplastic agent;
antioxidant;
Daphnia magna metabolite;
geroprotector;
human metabolite;
mouse metabolite;
neuroprotective agent
ketamine[no description available]medium10cyclohexanones;
monochlorobenzenes;
secondary amino compound		analgesic;
environmental contaminant;
intravenous anaesthetic;
neurotoxin;
NMDA receptor antagonist;
xenobiotic
mercaptoethanol[no description available]medium20alkanethiol;
primary alcohol		geroprotector
lactic acid[no description available]medium102-hydroxy monocarboxylic acidalgal metabolite;
Daphnia magna metabolite
pyruvic acid[no description available]medium102-oxo monocarboxylic acidcofactor;
fundamental metabolite
ferric citrate[no description available]medium10iron chelateanti-anaemic agent;
nutraceutical
linsidomine[no description available]medium10morpholines
peroxynitric acid[no description available]medium10nitrogen oxoacid
molsidomine[no description available]medium10ethyl ester;
morpholines;
oxadiazole;
zwitterion		antioxidant;
apoptosis inhibitor;
cardioprotective agent;
nitric oxide donor;
vasodilator agent
oxalic acid[no description available]medium10alpha,omega-dicarboxylic acidalgal metabolite;
human metabolite;
plant metabolite
oxalates[no description available]medium10
5,5-dimethyl-1-pyrroline-1-oxide[no description available]medium201-pyrroline nitronesneuroprotective agent;
spin trapping reagent
n-acetylaspartic acid[no description available]medium10N-acetyl-L-amino acid;
N-acyl-L-aspartic acid		antioxidant;
human metabolite;
mouse metabolite;
nutraceutical;
rat metabolite
aspartic acid[no description available]medium10aspartate family amino acid;
aspartic acid;
L-alpha-amino acid;
proteinogenic amino acid		Escherichia coli metabolite;
mouse metabolite;
neurotransmitter
beta carotene[no description available]medium20carotenoid beta-end derivative;
cyclic carotene		antioxidant;
biological pigment;
cofactor;
ferroptosis inhibitor;
human metabolite;
mouse metabolite;
plant metabolite;
provitamin A
di-tert-butyl peroxide[no description available]medium10
lewisite[no description available]medium10
mechlorethamine[no description available]medium10nitrogen mustard;
organochlorine compound		alkylating agent
methyl salicylate[no description available]medium10benzoate ester;
methyl ester;
salicylates		flavouring agent;
insect attractant;
metabolite
deuterium[no description available]medium10dihydrogen
salicylates[no description available]medium20monohydroxybenzoateplant metabolite
ro 31-8220[no description available]medium10imidothiocarbamic ester;
indoles;
maleimides		EC 2.7.11.13 (protein kinase C) inhibitor
endothelin-1[no description available]medium10
genistein[no description available]medium107-hydroxyisoflavonesantineoplastic agent;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor;
geroprotector;
human urinary metabolite;
phytoestrogen;
plant metabolite;
tyrosine kinase inhibitor
vanadates[no description available]medium10trivalent inorganic anion;
vanadium oxoanion		EC 3.1.3.1 (alkaline phosphatase) inhibitor;
EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor;
EC 3.1.3.41 (4-nitrophenylphosphatase) inhibitor;
EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor
pervanadate[no description available]medium10
sodium sulfate[no description available]medium10inorganic sodium salt
n-heptane[no description available]medium10alkane;
volatile organic compound		non-polar solvent;
plant metabolite
sepharose[no description available]medium10
wortmannin[no description available]medium10acetate ester;
cyclic ketone;
delta-lactone;
organic heteropentacyclic compound		anticoronaviral agent;
antineoplastic agent;
autophagy inhibitor;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor;
geroprotector;
Penicillium metabolite;
radiosensitizing agent
2-(4-morpholinyl)-8-phenyl-4h-1-benzopyran-4-one[no description available]medium10chromones;
morpholines;
organochlorine compound		autophagy inhibitor;
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor;
geroprotector
galactose[no description available]medium10D-galactose;
galactopyranose		Escherichia coli metabolite;
mouse metabolite
ethylmaleimide[no description available]medium10maleimidesanticoronaviral agent;
EC 1.3.1.8 [acyl-CoA dehydrogenase (NADP(+))] inhibitor;
EC 2.1.1.122 [(S)-tetrahydroprotoberberine N-methyltransferase] inhibitor;
EC 2.7.1.1 (hexokinase) inhibitor
orabase[no description available]medium10
sodium thiosulfate[no description available]medium10inorganic sodium saltantidote to cyanide poisoning;
antifungal drug;
nephroprotective agent
4-hydroxyphenylethanol[no description available]medium10phenolsanti-arrhythmia drug;
antioxidant;
cardiovascular drug;
fungal metabolite;
geroprotector;
plant metabolite;
protective agent
propylparaben[no description available]medium10benzoate ester;
paraben;
phenols		antifungal agent;
antimicrobial agent
thiosulfates[no description available]medium10divalent inorganic anion;
sulfur oxide;
sulfur oxoanion		human metabolite
chrysene[no description available]medium10ortho-fused polycyclic areneplant metabolite
metyrapone[no description available]medium10aromatic ketoneantimetabolite;
diagnostic agent;
EC 1.14.15.4 (steroid 11beta-monooxygenase) inhibitor
carmustine[no description available]medium10N-nitrosoureas;
organochlorine compound		alkylating agent;
antineoplastic agent
tert-butylbicyclo-2-benzoate[no description available]medium10
tobramycin[no description available]medium10amino cyclitol glycosideantibacterial agent;
antimicrobial agent;
toxin
dithiothreitol[no description available]medium201,4-dimercaptobutane-2,3-diol;
butanediols;
dithiol;
glycol;
thiol		chelator;
human metabolite;
reducing agent
2-chloroadenosine[no description available]medium10purine nucleoside
colforsin[no description available]medium10acetate ester;
cyclic ketone;
labdane diterpenoid;
organic heterotricyclic compound;
tertiary alpha-hydroxy ketone;
triol		adenylate cyclase agonist;
anti-HIV agent;
antihypertensive agent;
plant metabolite;
platelet aggregation inhibitor;
protein kinase A agonist
potassium superoxide[no description available]medium10
etoposide[no description available]medium10beta-D-glucoside;
furonaphthodioxole;
organic heterotetracyclic compound		antineoplastic agent;
DNA synthesis inhibitor
nad[no description available]medium30organophosphate oxoanioncofactor;
human metabolite;
hydrogen acceptor;
Saccharomyces cerevisiae metabolite
ethylene[no description available]medium10alkene;
gas molecular entity		plant hormone;
refrigerant
nadp[no description available]medium20
pentetic acid[no description available]medium10pentacarboxylic acidcopper chelator
copper bis(3,5-diisopropylsalicylate)[no description available]medium10
deferoxamine[no description available]medium10acyclic desferrioxaminebacterial metabolite;
ferroptosis inhibitor;
iron chelator;
siderophore
methoxychlor[no description available]medium10organochlorine insecticide
tryptophan[no description available]medium10erythrose 4-phosphate/phosphoenolpyruvate family amino acid;
L-alpha-amino acid zwitterion;
L-alpha-amino acid;
proteinogenic amino acid;
tryptophan zwitterion;
tryptophan		antidepressant;
Escherichia coli metabolite;
human metabolite;
micronutrient;
mouse metabolite;
nutraceutical;
plant metabolite;
Saccharomyces cerevisiae metabolite
triiodothyronine, reverse[no description available]medium103,3',5'-triiodothyronine;
amino acid zwitterion
thyroxine[no description available]medium102-halophenol;
iodophenol;
L-phenylalanine derivative;
non-proteinogenic L-alpha-amino acid;
thyroxine zwitterion;
thyroxine		antithyroid drug;
human metabolite;
mouse metabolite;
thyroid hormone
mersalyl[no description available]medium10
deoxycholic acid[no description available]medium10bile acid;
C24-steroid;
dihydroxy-5beta-cholanic acid		human blood serum metabolite
carbon disulfide[no description available]medium10one-carbon compound;
organosulfur compound
adenosine monophosphate[no description available]medium10adenosine 5'-phosphate;
purine ribonucleoside 5'-monophosphate		adenosine A1 receptor agonist;
cofactor;
EC 3.1.3.1 (alkaline phosphatase) inhibitor;
EC 3.1.3.11 (fructose-bisphosphatase) inhibitor;
fundamental metabolite;
micronutrient;
nutraceutical
sodium dodecyl sulfate[no description available]medium10organic sodium saltdetergent;
protein denaturant
cinnamyl alcohol[no description available]medium10cinnamyl alcoholplant metabolite
cetyltrimethylammonium ion[no description available]medium10quaternary ammonium ion
isomethyleugenol[no description available]medium10isomethyleugenol
fusarium[no description available]medium10
fomesafen[no description available]medium40aromatic ether;
C-nitro compound;
monochlorobenzenes;
N-sulfonylcarboxamide;
organofluorine compound;
phenols		agrochemical;
EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor;
herbicide
torpedo[no description available]medium10
eye[no description available]medium10
2,3-dihydroxybenzoic acid[no description available]low00dihydroxybenzoic acidhuman xenobiotic metabolite;
plant metabolite
2,5-dichlorophenol[no description available]low00dichlorophenolhuman xenobiotic metabolite
protocatechuic acid[no description available]low00catechols;
dihydroxybenzoic acid		antineoplastic agent;
EC 1.1.1.25 (shikimate dehydrogenase) inhibitor;
EC 1.14.11.2 (procollagen-proline dioxygenase) inhibitor;
human xenobiotic metabolite;
plant metabolite
dihydro-3-coumaric acid[no description available]low00monocarboxylic acidEscherichia coli metabolite;
human xenobiotic metabolite
2-(3-pyridine)acetic acid[no description available]low00monocarboxylic acid;
pyridines		human xenobiotic metabolite
adipic acid[no description available]low00alpha,omega-dicarboxylic acid;
dicarboxylic fatty acid		food acidity regulator;
human xenobiotic metabolite
gallic acid[no description available]low00trihydroxybenzoic acidantineoplastic agent;
antioxidant;
apoptosis inducer;
astringent;
cyclooxygenase 2 inhibitor;
EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor;
geroprotector;
human xenobiotic metabolite;
plant metabolite
diethyl phosphate[no description available]low00dialkyl phosphatehuman xenobiotic metabolite;
mouse metabolite
o,o-diethyl phosphorothionate[no description available]low00organic thiophosphatehuman xenobiotic metabolite;
mouse metabolite
melilotic acid[no description available]low00monocarboxylic acid;
phenols		bacterial xenobiotic metabolite;
fungal xenobiotic metabolite;
human xenobiotic metabolite;
plant metabolite
norepinephrine, (+,-)-isomer[no description available]low00catecholaminehuman xenobiotic metabolite
pentachlorophenol[no description available]low00aromatic fungicide;
chlorophenol;
organochlorine pesticide;
pentachlorobenzenes		human xenobiotic metabolite
phthalic acid[no description available]low00benzenedicarboxylic acidhuman xenobiotic metabolite
mandelic acid[no description available]low002-hydroxy monocarboxylic acid;
benzenes		antibacterial agent;
human xenobiotic metabolite
dichlorodiphenyl dichloroethylene[no description available]low00chlorophenylethylene;
monochlorobenzenes		human xenobiotic metabolite;
persistent organic pollutant
1,7-dimethylxanthine[no description available]low00dimethylxanthinecentral nervous system stimulant;
human blood serum metabolite;
human xenobiotic metabolite;
mouse metabolite
psilocin[no description available]low00hydroxyindoles;
phenols;
tertiary amino compound;
tryptamine alkaloid		drug metabolite;
fungal metabolite;
hallucinogen;
human xenobiotic metabolite;
serotonergic agonist
phenylalanine[no description available]low00amino acid zwitterion;
erythrose 4-phosphate/phosphoenolpyruvate family amino acid;
L-alpha-amino acid;
phenylalanine;
proteinogenic amino acid		algal metabolite;
EC 3.1.3.1 (alkaline phosphatase) inhibitor;
Escherichia coli metabolite;
human xenobiotic metabolite;
micronutrient;
mouse metabolite;
nutraceutical;
plant metabolite;
Saccharomyces cerevisiae metabolite
2-furoic acid[no description available]low00furoic acidbacterial xenobiotic metabolite;
human xenobiotic metabolite;
inhibitor;
plant metabolite;
Saccharomyces cerevisiae metabolite
2-phenylbutyric acid[no description available]low00benzenes;
monocarboxylic acid		human xenobiotic metabolite
benzohydrol[no description available]low00benzyl alcohols;
secondary alcohol		bacterial xenobiotic metabolite;
human urinary metabolite;
human xenobiotic metabolite;
rat metabolite
(3,4-dimethoxyphenyl)acetic acid[no description available]low00dimethoxybenzene;
phenylacetic acids		human urinary metabolite;
human xenobiotic metabolite
styrene oxide[no description available]low00epoxidehuman xenobiotic metabolite
3-toluic acid[no description available]low00methylbenzoic acidhuman xenobiotic metabolite
cyclamic acid[no description available]low00sulfamic acidsenvironmental contaminant;
human xenobiotic metabolite
acrolein[no description available]low00enalherbicide;
human xenobiotic metabolite;
toxin
gamma-valerolactone[no description available]low00butan-4-olideflavouring agent;
human xenobiotic metabolite
2,5-hexanedione[no description available]low00diketone;
methyl ketone		human xenobiotic metabolite;
neurotoxin
diethanolamine[no description available]low00ethanolamineshuman xenobiotic metabolite
3,4,5-trimethoxybenzoic acid[no description available]low00benzoic acids;
methoxybenzenes		human urinary metabolite;
human xenobiotic metabolite;
plant metabolite
3-tert-butyl-4-hydroxyanisole[no description available]low00aromatic ether;
phenols		antioxidant;
human xenobiotic metabolite
1-naphthylamine[no description available]low00naphthylaminehuman xenobiotic metabolite
salicylurate[no description available]low00N-acylglycine;
secondary carboxamide		human xenobiotic metabolite;
uremic toxin
indole-3-carbaldehyde[no description available]low00heteroarenecarbaldehyde;
indole alkaloid;
indoles		bacterial metabolite;
human xenobiotic metabolite;
marine metabolite;
plant metabolite
hydratropic acid[no description available]low002-arylpropionic acidhuman xenobiotic metabolite
tropic acid[no description available]low003-hydroxy monocarboxylic acidhuman xenobiotic metabolite
mandelic acid, (r)-isomer[no description available]low00mandelic acidhuman xenobiotic metabolite
phenylglyoxylic acid[no description available]low002-oxo monocarboxylic acidbiomarker;
human xenobiotic metabolite
3-hydroxybenzeneacetic acid[no description available]low00monocarboxylic acid;
phenols		human xenobiotic metabolite
methoxyacetic acid[no description available]low00ether;
monocarboxylic acid		antineoplastic agent;
apoptosis inducer;
human xenobiotic metabolite;
mutagen
dihydroferulic acid[no description available]low00guaiacols;
monocarboxylic acid;
phenylpropanoid		antioxidant;
human xenobiotic metabolite;
mouse metabolite;
plant metabolite
1,6-diaminohexane[no description available]low00alkane-alpha,omega-diaminehuman xenobiotic metabolite
3-phenoxybenzoic acid[no description available]low00phenoxybenzoic acidhuman xenobiotic metabolite;
marine xenobiotic metabolite
3,5,6-trichloro-2-pyridinol[no description available]low00chloropyridine;
hydroxypyridine;
pyridone		human urinary metabolite;
human xenobiotic metabolite;
marine xenobiotic metabolite
dimethyldiselenide[no description available]low00organoselenium compoundbacterial metabolite;
human xenobiotic metabolite;
mammalian metabolite;
plant metabolite
estetrol[no description available]low0015alpha-hydroxy steroid;
16alpha-hydroxy steroid;
17beta-hydroxy steroid;
3-hydroxy steroid;
steroid hormone		estrogen receptor agonist;
estrogen;
human metabolite;
human xenobiotic metabolite;
oral contraceptive
4-heptanone[no description available]low00dialkyl ketonebiomarker;
human urinary metabolite;
human xenobiotic metabolite;
rat metabolite
1-methyl-4-phenylpyridinium[no description available]low00pyridinium ionapoptosis inducer;
herbicide;
human xenobiotic metabolite;
neurotoxin
4-vinylphenol[no description available]low00phenolshuman urinary metabolite;
human xenobiotic metabolite
7-hydroxydehydroepiandrosterone[no description available]low0017-oxo steroid;
3beta-hydroxy-Delta(5)-steroid;
7alpha-hydroxy steroid;
androstanoid		anti-inflammatory agent;
antioxidant;
estrogen;
human xenobiotic metabolite;
rat metabolite
7-methylxanthine[no description available]low00oxopurine;
purine alkaloid		human xenobiotic metabolite;
mouse metabolite;
plant metabolite
1,3,5-trimethoxybenzene[no description available]low00methoxybenzenesbiomarker;
human xenobiotic metabolite
1-methyluric acid[no description available]low00oxopurinehuman xenobiotic metabolite;
mouse metabolite
6-methylthioguanine[no description available]low002-aminopurines;
thiopurine		human xenobiotic metabolite
phenylsulfate[no description available]low00aryl sulfatehuman xenobiotic metabolite
1,3,7,9-tetramethyluric acid[no description available]low00oxopurine;
purine alkaloid		analgesic;
anti-inflammatory agent;
human xenobiotic metabolite;
plant metabolite
mono-n-octyl phthalate[no description available]low00phthalic acid monoesterhuman xenobiotic metabolite
1,3,7-trimethylurate[no description available]low00oxopurinehuman blood serum metabolite;
human urinary metabolite;
human xenobiotic metabolite;
mouse metabolite
n-hydroxy-4-aminobiphenyl[no description available]low00aminobiphenyl;
N-substituted amine		carcinogenic agent;
human xenobiotic metabolite
4-methylumbelliferyl sulfate[no description available]low00aryl sulfate;
coumarins		human xenobiotic metabolite
trimethylselenonium[no description available]low00organic cationhuman xenobiotic metabolite
1,7-dimethyluric acid[no description available]low00oxopurinehuman xenobiotic metabolite;
mouse metabolite
aspartyl-phenylalanine[no description available]low00dipeptidehuman blood serum metabolite;
human xenobiotic metabolite
1,2,3,4-tetrahydro-beta-carboline-3-carboxylic acid[no description available]low00alpha-amino acid;
aromatic amino acid;
beta-carboline alkaloid		human urinary metabolite;
human xenobiotic metabolite;
plant metabolite;
rat metabolite
aflatoxin q1[no description available]low00aflatoxin;
aromatic ether;
aromatic ketone		carcinogenic agent;
human xenobiotic metabolite
androsta-1,4,6-triene-3,17-dione[no description available]low0017-oxo steroid;
3-oxo-Delta(1),Delta(4)-steroid;
androstanoid		EC 1.14.14.14 (aromatase) inhibitor;
human xenobiotic metabolite
2-hydroxyamino-1-methyl-6-phenylimidazo(4,5-b)pyridine[no description available]low00hydroxylamine;
imidazopyridine		carcinogenic agent;
genotoxin;
human xenobiotic metabolite;
mouse metabolite;
mutagen;
neurotoxin;
rat metabolite
11-hydroxytestosterone[no description available]low0011beta-hydroxy steroid;
17beta-hydroxy steroid;
3-oxo-Delta(4) steroid;
androstanoid;
C19-steroid		bacterial xenobiotic metabolite;
human xenobiotic metabolite;
marine metabolite
mono(2-ethyl-5-oxohexyl)phthalate[no description available]low00methyl ketone;
phthalic acid monoester		human urinary metabolite;
human xenobiotic metabolite
eseroline[no description available]low00phenols;
pyrroloindole		human xenobiotic metabolite;
opioid analgesic
2-(s-glutathionyl)hydroquinone[no description available]low00aryl sulfide;
glutathione conjugate;
hydroquinones		human xenobiotic metabolite;
nephrotoxic agent
tyramine o-sulfate[no description available]low00aryl sulfate;
primary amino compound;
zwitterion		human urinary metabolite;
human xenobiotic metabolite
5,6-didehydrosparteine[no description available]low00organic heterotetracyclic compound;
quinolizidine alkaloid;
tertiary amino compound		human xenobiotic metabolite
methanearsonous acid[no description available]low00arsonous acids;
one-carbon compound		carcinogenic agent;
human xenobiotic metabolite;
poison
methylselenic acid[no description available]low00one-carbon compound;
organoselenium compound		antineoplastic agent;
EC 3.5.1.98 (histone deacetylase) inhibitor;
human xenobiotic metabolite
glycyrrhetyl 3-monoglucuronide[no description available]low00beta-D-glucosiduronic acid;
enone;
monosaccharide derivative;
oxo dicarboxylic acid;
pentacyclic triterpenoid;
triterpenoid saponin		anti-allergic agent;
EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitor;
human xenobiotic metabolite;
plant metabolite;
sweetening agent
13,14-dihydro-15-ketoprostaglandin e1[no description available]low00prostaglandins Ehuman xenobiotic metabolite
mono(2-ethyl-5-hydroxyhexyl) phthalate[no description available]low00phthalic acid monoesterhuman urinary metabolite;
human xenobiotic metabolite
n(4)-hydroxycytidine[no description available]low00ketoxime;
nucleoside analogue		anticoronaviral agent;
antiviral agent;
drug metabolite;
human xenobiotic metabolite
(-)-gallocatechin gallate[no description available]low00catechin;
gallate ester;
polyphenol		antineoplastic agent;
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor;
human xenobiotic metabolite;
plant metabolite
hydroxydione[no description available]low0020-oxo steroid;
21-hydroxy steroid;
3-oxo-5beta-steroid;
primary alpha-hydroxy ketone		human xenobiotic metabolite
3,4-dihydroxyphenylpropionic acid[no description available]low00(dihydroxyphenyl)propanoic acidantioxidant;
human xenobiotic metabolite
indole-3-acetonitrile[no description available]low00indoles;
nitrile		auxin;
human xenobiotic metabolite;
plant hormone;
plant metabolite
3,4-didehydroretinoic acid[no description available]low00retinoid;
vitamin A		human xenobiotic metabolite
benzoylecgonine[no description available]low00benzoate ester;
tropane alkaloid		epitope;
human xenobiotic metabolite;
marine xenobiotic metabolite;
plant metabolite
sodium benzoate[no description available]low00organic sodium saltalgal metabolite;
antimicrobial food preservative;
drug allergen;
EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor;
EC 3.1.1.3 (triacylglycerol lipase) inhibitor;
human xenobiotic metabolite;
plant metabolite
11-hydroxy-delta(9)-tetrahydrocannabinol[no description available]low00phytocannabinoidhuman xenobiotic metabolite
cotinine[no description available]low00N-alkylpyrrolidine;
pyridines;
pyrrolidin-2-ones;
pyrrolidine alkaloid		antidepressant;
biomarker;
human xenobiotic metabolite;
plant metabolite
n-methylthiourea[no description available]low00thioureasdrug metabolite;
hepatotoxic agent;
human xenobiotic metabolite
4-nitrocatechol[no description available]low00C-nitro compound;
catechols		human xenobiotic metabolite;
lipoxygenase inhibitor
hydroxypioglitazone[no description available]low00aromatic ether;
pyridines;
thiazolidinediones		human xenobiotic metabolite
retinol palmitate[no description available]low00all-trans-retinyl ester;
retinyl palmitate		antioxidant;
Escherichia coli metabolite;
human xenobiotic metabolite
kaempferol[no description available]low007-hydroxyflavonol;
flavonols;
tetrahydroxyflavone		antibacterial agent;
geroprotector;
human blood serum metabolite;
human urinary metabolite;
human xenobiotic metabolite;
plant metabolite
leukotriene b5[no description available]low00dihydroxy monocarboxylic acid;
hydroxy polyunsaturated fatty acid;
leukotriene;
long-chain fatty acid		anti-inflammatory agent;
human xenobiotic metabolite;
rat metabolite
5,15-dihydroxy-6,8,11,13-eicosatetraenoic acid[no description available]low00dihydroxyicosatetraenoic acidhuman xenobiotic metabolite;
rat metabolite
arachidonic acid 5-hydroperoxide[no description available]low00HPETEhuman xenobiotic metabolite
muconic acid[no description available]low00muconic acidbiomarker;
human xenobiotic metabolite
ethyl arachidonate[no description available]low00long-chain fatty acid ethyl esterhuman blood serum metabolite;
human xenobiotic metabolite
trandolaprilat[no description available]low00dicarboxylic acid;
dipeptide;
organic heterobicyclic compound;
secondary amino compound;
tertiary carboxamide		antihypertensive agent;
drug metabolite;
EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor;
human xenobiotic metabolite
25-hydroxyvitamin d 2[no description available]low00hydroxycalciol;
seco-ergostane;
vitamin D		bone density conservation agent;
human xenobiotic metabolite;
nutraceutical
vitamin a2[no description available]low00retinoid;
vitamin A		human xenobiotic metabolite;
marine xenobiotic metabolite;
mouse metabolite
4-oxoretinoic acid[no description available]low00enone;
retinoid		human xenobiotic metabolite
15-hydroperoxy-5,8,11,13-eicosatetraenoic acid[no description available]low00HPETEhuman xenobiotic metabolite
5-oxo-15-hydroxy-6,8,11,13-eicosatetraenoic acid[no description available]low00enone;
hydroxy polyunsaturated fatty acid;
icosanoid;
long-chain fatty acid;
oxo fatty acid;
secondary allylic alcohol		human xenobiotic metabolite
5,12-dihydroxy-6,8,14-eicosatrienoic acid[no description available]low00dihydroxy monocarboxylic acid;
hydroxy polyunsaturated fatty acid;
leukotriene;
long-chain fatty acid		human urinary metabolite;
human xenobiotic metabolite
17-hydroxy-4,7,10,13,15,19-docosahexaenoic acid[no description available]low00hydroxydocosahexaenoic acid;
secondary allylic alcohol		human xenobiotic metabolite
riddelliine n-oxide[no description available]medium00diol;
macrocyclic lactone;
olefinic compound;
organic heterotricyclic compound;
primary alcohol;
pyrrolizine alkaloid;
tertiary alcohol;
tertiary amine oxide		carcinogenic agent;
genotoxin;
human xenobiotic metabolite;
Jacobaea metabolite;
mutagen;
rat metabolite
meso-zeaxanthin[no description available]low00carotenolanti-inflammatory agent;
antioxidant;
human xenobiotic metabolite;
marine metabolite
13(S)-HODE[no description available]low00HODEantineoplastic agent;
human xenobiotic metabolite;
mouse metabolite
3-hydroxyphenylacetate[no description available]low00hydroxy monocarboxylic acid anionhuman xenobiotic metabolite
1,25-dihydroxyergocalciferol[no description available]low00hydroxycalciol;
seco-ergostane;
vitamin D		bone density conservation agent;
human xenobiotic metabolite;
nutraceutical
demethylmirtazapine[no description available]low00benzazepine;
tetracyclic antidepressant		alpha-adrenergic antagonist;
anxiolytic drug;
H1-receptor antagonist;
histamine antagonist;
human xenobiotic metabolite;
serotonergic antagonist
5s,12r,18r-trihydroxy-6z,8e,10e,14z,16e-eicosapentaenoic acid[no description available]low00hydroxy polyunsaturated fatty acid;
long-chain fatty acid;
nonclassic icosanoid;
resolvin;
triol		anti-inflammatory agent;
human xenobiotic metabolite
resolvin d2[no description available]low00hydroxy polyunsaturated fatty acid;
resolvin;
secondary allylic alcohol;
triol		anti-inflammatory agent;
anti-obesity agent;
estrogen receptor agonist;
human xenobiotic metabolite;
rat metabolite
aflatoxin m1[no description available]medium00aflatoxin;
aromatic ether;
aromatic ketone;
tertiary alcohol		Aspergillus metabolite;
human xenobiotic metabolite;
mammalian metabolite
protectin d1[no description available]low00dihydroxydocosahexaenoic acid;
protectin;
secondary allylic alcohol		anti-inflammatory agent;
apoptosis inhibitor;
hepatoprotective agent;
human xenobiotic metabolite;
neuroprotective agent;
PPARgamma agonist;
specialised pro-resolving mediator
resolvin e2[no description available]low00diol;
hydroxy polyunsaturated fatty acid;
resolvin;
secondary allylic alcohol		anti-inflammatory agent;
human xenobiotic metabolite;
rat metabolite
11,12-epoxy-5,8,14-eicosatrienoic acid[no description available]low0011,12-EEThuman xenobiotic metabolite
resolvin D4[no description available]low00hydroxy polyunsaturated fatty acid;
resolvin;
secondary allylic alcohol;
triol		anti-inflammatory agent;
human xenobiotic metabolite
resolvin d3[no description available]low00hydroxy polyunsaturated fatty acid;
resolvin;
secondary allylic alcohol;
triol		anti-inflammatory agent;
human xenobiotic metabolite
2-hydroxyatrazine[no description available]low00diamino-1,3,5-triazine;
monohydroxy-1,3,5-triazine		human xenobiotic metabolite;
marine xenobiotic metabolite
threo-alpha-methylisocitrate[no description available]low00methylisocitric acid;
tertiary alcohol;
tricarboxylic acid
meglutol[no description available]low003-hydroxy carboxylic acid;
dicarboxylic acid;
tertiary alcohol		anticholesteremic drug;
antimetabolite;
EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor;
human metabolite;
plant metabolite
bicalutamide[no description available]low00(trifluoromethyl)benzenes;
monocarboxylic acid amide;
monofluorobenzenes;
nitrile;
sulfone;
tertiary alcohol
biperiden[no description available]low00piperidines;
tertiary alcohol;
tertiary amino compound		antidote to sarin poisoning;
antidyskinesia agent;
antiparkinson drug;
muscarinic antagonist;
parasympatholytic
cyclopentolate[no description available]low00carboxylic ester;
tertiary alcohol;
tertiary amino compound		diagnostic agent;
muscarinic antagonist;
mydriatic agent;
parasympatholytic
cycrimine[no description available]low00piperidines;
tertiary alcohol;
tertiary amino compound		antidyskinesia agent;
antiparkinson drug;
muscarinic antagonist
diphenidol[no description available]low00benzenes;
piperidines;
tertiary alcohol		antiemetic
heptaminol[no description available]low00tertiary alcohol
loperamide[no description available]low00monocarboxylic acid amide;
monochlorobenzenes;
piperidines;
tertiary alcohol		anticoronaviral agent;
antidiarrhoeal drug;
mu-opioid receptor agonist
oxybutynin[no description available]low00acetylenic compound;
carboxylic ester;
racemate;
tertiary alcohol;
tertiary amino compound		antispasmodic drug;
calcium channel blocker;
local anaesthetic;
muscarinic antagonist;
muscle relaxant;
parasympatholytic
pridinol[no description available]low00piperidines;
tertiary alcohol		antiparkinson drug;
muscle relaxant
procyclidine[no description available]low00pyrrolidines;
tertiary alcohol		antidyskinesia agent;
antiparkinson drug;
muscarinic antagonist
chlorobutanol[no description available]low00tertiary alcohol
vincristine[no description available]low00acetate ester;
formamides;
methyl ester;
organic heteropentacyclic compound;
organic heterotetracyclic compound;
tertiary alcohol;
tertiary amino compound;
vinca alkaloid		antineoplastic agent;
drug;
microtubule-destabilising agent;
plant metabolite;
tubulin modulator
norethindrone[no description available]low0017beta-hydroxy steroid;
3-oxo-Delta(4) steroid;
terminal acetylenic compound;
tertiary alcohol		progestin;
synthetic oral contraceptive
dicofol[no description available]low00monochlorobenzenes;
organochlorine acaricide;
tertiary alcohol
hematoxylin[no description available]low00organic heterotetracyclic compound;
oxacycle;
polyphenol;
tertiary alcohol		histological dye;
plant metabolite
4-methyl-1-(1-methylethyl)-3-cyclohexen-1-ol[no description available]low00terpineol;
tertiary alcohol		anti-inflammatory agent;
antibacterial agent;
antineoplastic agent;
antioxidant;
antiparasitic agent;
apoptosis inducer;
plant metabolite;
volatile oil component
ethylestrenol[no description available]low0017beta-hydroxy steroid;
tertiary alcohol		anabolic agent
tridihexethyl[no description available]low00quaternary ammonium ion;
tertiary alcohol		anti-ulcer drug;
antispasmodic drug;
muscarinic antagonist
camptothecin[no description available]low00delta-lactone;
pyranoindolizinoquinoline;
quinoline alkaloid;
tertiary alcohol		antineoplastic agent;
EC 5.99.1.2 (DNA topoisomerase) inhibitor;
genotoxin;
plant metabolite
stanozolol[no description available]low0017beta-hydroxy steroid;
anabolic androgenic steroid;
organic heteropentacyclic compound;
tertiary alcohol		anabolic agent;
androgen
ancymidol[no description available]low00pyrimidines;
tertiary alcohol		cellulose synthesis inhibitor;
gibberellin biosynthesis inhibitor;
plant growth retardant
butaclamol[no description available]low00amino alcohol;
organic heteropentacyclic compound;
tertiary alcohol;
tertiary amino compound		dopaminergic antagonist
vindesine[no description available]low00methyl ester;
organic heteropentacyclic compound;
organic heterotetracyclic compound;
primary carboxamide;
tertiary alcohol;
tertiary amino compound;
vinca alkaloid		antineoplastic agent
fenarimol[no description available]low00monochlorobenzenes;
pyrimidines;
tertiary alcohol
irinotecan[no description available]low00carbamate ester;
delta-lactone;
N-acylpiperidine;
pyranoindolizinoquinoline;
ring assembly;
tertiary alcohol;
tertiary amino compound		antineoplastic agent;
apoptosis inducer;
EC 5.99.1.2 (DNA topoisomerase) inhibitor;
prodrug
cedrol[no description available]low00cedrane sesquiterpenoid;
tertiary alcohol
hexaconazole[no description available]low00dichlorobenzene;
tertiary alcohol;
triazoles		chelator
voriconazole[no description available]low00conazole antifungal drug;
difluorobenzene;
pyrimidines;
tertiary alcohol;
triazole antifungal drug		P450 inhibitor
warburganal[no description available]low00tertiary alcohol
brazilin[no description available]low00catechols;
organic heterotetracyclic compound;
tertiary alcohol		anti-inflammatory agent;
antibacterial agent;
antineoplastic agent;
antioxidant;
apoptosis inducer;
biological pigment;
hepatoprotective agent;
histological dye;
NF-kappaB inhibitor;
plant metabolite
tebuconazole[no description available]low00monochlorobenzenes;
tertiary alcohol;
triazoles
cyproconazole[no description available]low00cyclopropanes;
monochlorobenzenes;
tertiary alcohol;
triazoles
metconazole[no description available]low00conazole fungicide;
cyclopentanols;
monochlorobenzenes;
tertiary alcohol;
triazole fungicide;
triazoles		antifungal agrochemical;
EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor
(1-hydroxycyclopentyl)phenylacetic acid[no description available]low00monocarboxylic acid;
tertiary alcohol
beta-eudesmol[no description available]low00carbobicyclic compound;
eudesmane sesquiterpenoid;
tertiary alcohol		volatile oil component
flutriafol[no description available]low00monofluorobenzenes;
tertiary alcohol;
triazoles
elemol[no description available]low00olefinic compound;
sesquiterpenoid;
tertiary alcohol		fragrance;
plant metabolite
biperiden hydrochloride[no description available]low00hydrochloride;
piperidines;
tertiary alcohol		antiparkinson drug;
muscarinic antagonist;
parasympatholytic
spathulenol[no description available]low00carbotricyclic compound;
olefinic compound;
sesquiterpenoid;
tertiary alcohol		anaesthetic;
plant metabolite;
vasodilator agent;
volatile oil component
alpha-eudesmol[no description available]low00eudesmane sesquiterpenoid;
octahydronaphthalenes;
tertiary alcohol		volatile oil component
sporidesmin[no description available]low00aromatic ether;
cyclic ketone;
diketone;
organic disulfide;
organic heteropentacyclic compound;
organochlorine compound;
secondary alcohol;
tertiary alcohol;
tertiary amino compound		mycotoxin;
Wnt signalling activator
aeroplysinin i[no description available]low00tertiary alcohol
sn 38[no description available]low00delta-lactone;
phenols;
pyranoindolizinoquinoline;
tertiary alcohol		antineoplastic agent;
apoptosis inducer;
drug metabolite;
EC 5.99.1.2 (DNA topoisomerase) inhibitor
paxilline[no description available]low00diterpene alkaloid;
enone;
organic heterohexacyclic compound;
terpenoid indole alkaloid;
tertiary alcohol		anticonvulsant;
Aspergillus metabolite;
EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor;
genotoxin;
geroprotector;
mycotoxin;
Penicillium metabolite;
potassium channel blocker
cafestol[no description available]low00diterpenoid;
furans;
organic heteropentacyclic compound;
primary alcohol;
tertiary alcohol		angiogenesis inhibitor;
anti-inflammatory agent;
antineoplastic agent;
antioxidant;
apoptosis inducer;
hypoglycemic agent;
plant metabolite
kahweol[no description available]low00diterpenoid;
furans;
organic heteropentacyclic compound;
primary alcohol;
tertiary alcohol		angiogenesis inhibitor;
anti-inflammatory agent;
antineoplastic agent;
antioxidant;
apoptosis inducer;
plant metabolite
megestrol acetate[no description available]low00bridged compound;
organic heterotetracyclic compound;
secondary alcohol;
sesquiterpene lactone;
spiro compound;
tertiary alcohol;
tetrol		GABA antagonist;
neurotoxin;
phytogenic insecticide;
plant metabolite
aclacinomycin[no description available]low00aminoglycoside;
anthracycline;
deoxy hexoside;
methyl ester;
monosaccharide derivative;
phenols;
polyketide;
tertiary alcohol;
tetracenequinones;
zwitterion		antimicrobial agent;
antineoplastic agent;
metabolite
columbianetin[no description available]low00furanocoumarin;
tertiary alcohol
aklavinone[no description available]low00anthracycline;
methyl ester;
tertiary alcohol;
tetracenequinones		antineoplastic agent
t-cadinol[no description available]low00cadinane sesquiterpenoid;
carbobicyclic compound;
octahydronaphthalenes;
tertiary alcohol		plant metabolite;
volatile oil component
withanolide d[no description available]low0020-hydroxy steroid;
4-hydroxy steroid;
delta-lactone;
enone;
epoxy steroid;
ergostanoid;
secondary alcohol;
tertiary alcohol;
withanolide		antineoplastic agent
diplopterol[no description available]low00hopanoid;
pentacyclic triterpenoid;
tertiary alcohol		plant metabolite
inuviscolide[no description available]low00gamma-lactone;
organic heterotricyclic compound;
sesquiterpene lactone;
tertiary alcohol		anti-inflammatory agent;
plant metabolite
diflomotecan[no description available]low00epsilon-lactone;
organic heteropentacyclic compound;
organofluorine compound;
organonitrogen heterocyclic compound;
tertiary alcohol		antineoplastic agent;
EC 5.99.1.2 (DNA topoisomerase) inhibitor
vincaleukoblastine[no description available]low00acetate ester;
indole alkaloid fundamental parent;
methyl ester;
organic heteropentacyclic compound;
organic heterotetracyclic compound;
tertiary alcohol;
tertiary amino compound;
vinca alkaloid		antineoplastic agent;
immunosuppressive agent;
microtubule-destabilising agent;
plant metabolite
Ovalicine subst.[no description available]low00tertiary alcohol
homoharringtonine[no description available]low00alkaloid ester;
enol ether;
organic heteropentacyclic compound;
tertiary alcohol		anticoronaviral agent;
antineoplastic agent;
apoptosis inducer;
protein synthesis inhibitor
deltaline[no description available]low00acetate ester;
cyclic acetal;
diterpene alkaloid;
organic polycyclic compound;
tertiary alcohol;
tertiary amino compound
phorbol[no description available]low00cyclic ketone;
enone;
tertiary alcohol;
tertiary alpha-hydroxy ketone;
tetracyclic diterpenoid
picrotin[no description available]low00diol;
epoxide;
gamma-lactone;
organic heteropentacyclic compound;
picrotoxane sesquiterpenoid;
tertiary alcohol		plant metabolite
picrotoxinin[no description available]low00epoxide;
gamma-lactone;
organic heteropentacyclic compound;
picrotoxane sesquiterpenoid;
tertiary alcohol		GABA antagonist;
plant metabolite;
serotonergic antagonist
cinnamodial[no description available]low00tertiary alcohol
theogallin[no description available]low00gallate ester;
monocarboxylic acid;
tertiary alcohol
kt 5720[no description available]low00carboxylic ester;
gamma-lactam;
hemiaminal;
indolocarbazole;
organic heterooctacyclic compound;
semisynthetic derivative;
tertiary alcohol		EC 2.7.11.11 (cAMP-dependent protein kinase) inhibitor
ravuconazole[no description available]low001,3-thiazoles;
fluorobenzenes;
nitrile;
tertiary alcohol;
triazoles		antifungal drug;
antileishmanial agent;
EC 1.14.14.154 (sterol 14alpha-demethylase) inhibitor;
ergosterol biosynthesis inhibitor
16beta,17-dihydroxy-ent-kaurane-19-oic acid[no description available]low00bridged compound;
diol;
ent-kaurane diterpenoid;
hydroxy monocarboxylic acid;
primary alcohol;
tertiary alcohol		anti-HIV agent;
metabolite
rubitecan[no description available]low00C-nitro compound;
delta-lactone;
pyranoindolizinoquinoline;
semisynthetic derivative;
tertiary alcohol		antineoplastic agent;
EC 5.99.1.2 (DNA topoisomerase) inhibitor;
prodrug
efinaconazole[no description available]low00conazole antifungal drug;
olefinic compound;
organofluorine compound;
piperidines;
tertiary alcohol;
tertiary amino compound;
triazole antifungal drug		EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor
manool[no description available]low00labdane diterpenoid;
tertiary alcohol		antibacterial agent;
antineoplastic agent;
plant metabolite
t-muurolol[no description available]low00cadinane sesquiterpenoid;
carbobicyclic compound;
octahydronaphthalenes;
tertiary alcohol		bacterial metabolite;
fungicide;
marine metabolite;
plant metabolite;
volatile oil component
blister[no description available]low00cyclic ketone;
pyrroloquinoline;
tertiary alcohol;
tertiary alpha-hydroxy ketone		inhibitor
senecionine[no description available]low00lactone;
pyrrolizidine alkaloid;
tertiary alcohol		plant metabolite
azadirachtin[no description available]low00acetate ester;
azadirachtin;
cyclic hemiketal;
enoate ester;
epoxide;
methyl ester;
organic heterotetracyclic compound;
secondary alcohol;
tertiary alcohol		hepatoprotective agent
ophiobolin a[no description available]low00cyclic ketone;
enal;
oxaspiro compound;
sesterterpenoid;
tertiary alcohol
josamycin[no description available]low00acetate ester;
aldehyde;
disaccharide derivative;
glycoside;
macrolide antibiotic;
tertiary alcohol;
tertiary amino compound		antibacterial drug;
metabolite
ethisterone[no description available]low0017beta-hydroxy steroid;
3-oxo-Delta(4) steroid;
terminal acetylenic compound;
tertiary alcohol		drug metabolite;
progestin
lasalocid[no description available]low00beta-hydroxy ketone;
monocarboxylic acid;
monohydroxybenzoic acid;
oxanes;
oxolanes;
polyether antibiotic;
secondary alcohol;
tertiary alcohol		bacterial metabolite;
coccidiostat;
ionophore
rhodopin[no description available]low00carotenol;
tertiary alcohol		bacterial metabolite
bedaquiline[no description available]low00aromatic ether;
naphthalenes;
organobromine compound;
quinolines;
tertiary alcohol;
tertiary amino compound		antitubercular agent;
ATP synthase inhibitor
manumycin[no description available]low00enamide;
epoxide;
organic heterobicyclic compound;
polyketide;
secondary carboxamide;
tertiary alcohol		antiatherosclerotic agent;
antimicrobial agent;
antineoplastic agent;
apoptosis inducer;
bacterial metabolite;
EC 1.8.1.9 (thioredoxin reductase) inhibitor;
EC 2.5.1.58 (protein farnesyltransferase) inhibitor;
marine metabolite
squalestatin 1[no description available]low00acetate ester;
cyclic ketal;
oxabicycloalkane;
polyketide;
tertiary alcohol;
tricarboxylic acid		EC 2.5.1.21 (squalene synthase) inhibitor;
fungal metabolite
asukamycin[no description available]low00enamide;
epoxide;
organic heterobicyclic compound;
polyketide;
secondary carboxamide;
tertiary alcohol		antibacterial agent;
antifungal agent;
antimicrobial agent;
antineoplastic agent;
bacterial metabolite
bacterioruberin[no description available]low00C50 carotenoid;
tertiary alcohol;
tetrol		bacterial metabolite;
biological pigment
prothioconazole[no description available]low00cyclopropanes;
monochlorobenzenes;
tertiary alcohol;
thiocarbonyl compound;
triazoles
yunaconitine[no description available]low00acetate ester;
aromatic ether;
benzoate ester;
bridged compound;
diterpene alkaloid;
organic heteropolycyclic compound;
polyether;
secondary alcohol;
tertiary alcohol;
tertiary amino compound		antifeedant;
human urinary metabolite;
phytotoxin;
plant metabolite;
xenobiotic
isavuconazole[no description available]low001,3-thiazoles;
conazole antifungal drug;
difluorobenzene;
nitrile;
tertiary alcohol;
triazole antifungal drug		EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor;
ergosterol biosynthesis inhibitor;
orphan drug
grayanotoxin i[no description available]low00acetate ester;
pentol;
secondary alcohol;
tertiary alcohol;
tetracyclic diterpenoid		antihypertensive agent;
metabolite;
neuromuscular agent;
phytotoxin
n-demethylloperamide[no description available]low00monocarboxylic acid amide;
monochlorobenzenes;
piperidines;
tertiary alcohol		drug metabolite
tmc-95a[no description available]low00indoles;
lactam;
macrocycle;
phenols;
secondary alcohol;
tertiary alcohol		antimicrobial agent;
antineoplastic agent;
bacterial metabolite;
fungal metabolite;
proteasome inhibitor
yw 3548[no description available]low00olefinic compound;
terpene lactone;
tertiary alcohol		fungal metabolite;
glycerophosphoinositol synthesis inhibitor
arisugacin[no description available]low00aromatic ether;
delta-lactone;
enone;
organic heterotetracyclic compound;
tertiary alcohol		antimicrobial agent;
EC 3.1.1.7 (acetylcholinesterase) inhibitor;
metabolite;
Penicillium metabolite
alpha-cadinol[no description available]low00cadinane sesquiterpenoid;
carbobicyclic compound;
octahydronaphthalenes;
tertiary alcohol		fungicide;
plant metabolite;
volatile oil component
hydroxyibuprofen[no description available]low00hydroxy monocarboxylic acid;
tertiary alcohol		drug metabolite
tmc-95b[no description available]low00indoles;
lactam;
macrocycle;
phenols;
secondary alcohol;
tertiary alcohol		antimicrobial agent;
antineoplastic agent;
fungal metabolite;
proteasome inhibitor
homocamptothecin[no description available]low00epsilon-lactone;
organic heteropentacyclic compound;
organonitrogen heterocyclic compound;
tertiary alcohol		antineoplastic agent;
EC 5.99.1.2 (DNA topoisomerase) inhibitor
ossamycin[no description available]low00cyclic hemiketal;
macrolide antibiotic;
organic heterotetracyclic compound;
secondary alcohol;
spiroketal;
tertiary alcohol		antineoplastic agent;
bacterial metabolite
vibrioferrin[no description available]low00carboxylic ester;
N-acyl hemiaminal;
pyrrolidin-2-ones;
tertiary alcohol;
tricarboxylic acid		marine metabolite;
siderophore
bms 477118[no description available]low00adamantanes;
azabicycloalkane;
monocarboxylic acid amide;
nitrile;
tertiary alcohol		EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor;
hypoglycemic agent
cubebol[no description available]low00carbotricyclic compound;
sesquiterpenoid;
tertiary alcohol
myrocin a[no description available]low00tertiary alcoholmetabolite
diversonol[no description available]low00phenols;
tertiary alcohol		antibacterial agent;
metabolite
zaragozic acid c[no description available]low00acetate ester;
cyclic ketal;
oxabicycloalkane;
polyketide;
tertiary alcohol;
tricarboxylic acid		EC 2.5.1.21 (squalene synthase) inhibitor;
fungal metabolite
viridiflorol[no description available]low00carbotricyclic compound;
sesquiterpenoid;
tertiary alcohol		anti-inflammatory agent;
antifeedant;
antimycobacterial drug;
plant metabolite;
volatile oil component
oplodiol[no description available]low00carbobicyclic compound;
octahydronaphthalenes;
secondary alcohol;
sesquiterpenoid;
tertiary alcohol		plant metabolite
kt 5926[no description available]low00gamma-lactam;
hemiaminal;
indolocarbazole;
methyl ester;
organic heterooctacyclic compound;
tertiary alcohol		EC 2.7.11.18 (myosin-light-chain kinase) inhibitor
methampicillin[no description available]low00monochlorobenzenes;
tertiary alcohol;
triazoles		brassinosteroid biosynthesis inhibitor
vibsanin b[no description available]low00cyclic terpene ketone;
enone;
tertiary alcohol;
vibsane diterpenoid		plant growth retardant;
plant metabolite
gdc-0973[no description available]low00aromatic amine;
difluorobenzene;
N-acylazetidine;
organoiodine compound;
piperidines;
secondary amino compound;
tertiary alcohol		antineoplastic agent;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor
germacradienol[no description available]low00germacrane sesquiterpenoid;
tertiary alcohol
gsk690693[no description available]low001,2,5-oxadiazole;
acetylenic compound;
aromatic amine;
aromatic ether;
imidazopyridine;
piperidines;
primary amino compound;
tertiary alcohol		antineoplastic agent;
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor
azd 7545[no description available]low00benzamides;
monochlorobenzenes;
organofluorine compound;
secondary carboxamide;
sulfone;
tertiary alcohol;
tertiary carboxamide		EC 2.7.11.2 - [pyruvate dehydrogenase (acetyl-transferring)] kinase inhibitor;
hypoglycemic agent
benzoylaconine[no description available]low00benzoate ester;
bridged compound;
diterpene alkaloid;
organic heteropolycyclic compound;
polyether;
secondary alcohol;
tertiary alcohol;
tertiary amino compound;
tetrol		phytotoxin;
plant metabolite
berkeleydione[no description available]low00beta-diketone;
cyclic terpene ketone;
meroterpenoid;
methyl ester;
organic heterotetracyclic compound;
terpene lactone;
tertiary alcohol;
tertiary alpha-hydroxy ketone		antineoplastic agent;
cysteine protease inhibitor;
Penicillium metabolite
berkeleytrione[no description available]low00beta-diketone;
carbopolycyclic compound;
cyclic terpene ketone;
meroterpenoid;
methyl ester;
tertiary alcohol;
tertiary alpha-hydroxy ketone		cysteine protease inhibitor;
Penicillium metabolite
bromophycolide a[no description available]low00diterpenoid;
macrolide;
organobromine compound;
phenols;
tertiary alcohol		anti-HIV agent;
antibacterial agent;
antifungal agent;
antimalarial;
antineoplastic agent;
metabolite
caribenol a[no description available]low00organic heterotetracyclic compound;
terpene lactone;
tertiary alcohol		antimalarial;
antitubercular agent;
metabolite
benzoylmesaconine[no description available]low00benzoate ester;
bridged compound;
diterpene alkaloid;
organic heteropolycyclic compound;
polyether;
secondary alcohol;
tertiary alcohol;
tertiary amino compound;
tetrol		analgesic;
antiinfective agent;
plant metabolite
papuamide b[no description available]low00cyclodepsipeptide;
olefinic compound;
secondary alcohol;
tertiary alcohol		anti-HIV-1 agent;
antineoplastic agent;
marine metabolite
staphyloferrin b[no description available]low00oxo carboxylic acid;
tertiary alcohol;
tricarboxylic acid amide;
tricarboxylic acid		bacterial metabolite;
siderophore
staphyloferrin a[no description available]low00D-ornithine derivative;
pentacarboxylic acid;
tertiary alcohol;
tricarboxylic acid amide		bacterial metabolite;
siderophore
eurycomanone[no description available]low00cyclic ether;
delta-lactone;
enone;
organic heteropentacyclic compound;
pentol;
quassinoid;
secondary alcohol;
secondary alpha-hydroxy ketone;
tertiary alcohol		antimalarial;
antineoplastic agent;
metabolite
gardenoside[no description available]low00beta-D-glucoside;
cyclopentapyran;
enoate ester;
methyl ester;
monosaccharide derivative;
tertiary alcohol		metabolite
asperfuranone[no description available]low002-benzofurans;
cyclic ketone;
diol;
polyketide;
secondary alcohol;
tertiary alcohol;
tertiary alpha-hydroxy ketone		antineoplastic agent;
fungal metabolite
naloxegol[no description available]low00aromatic ether;
organic heteropentacyclic compound;
phenols;
polyether;
tertiary alcohol		cathartic;
mu-opioid receptor antagonist
2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1H-1,2,4-triazol-1-yl)propan-2-ol[no description available]low00(trifluoromethyl)benzenes;
aromatic ether;
monochlorobenzenes;
tertiary alcohol;
triazoles
praliciguat[no description available]low00aminopyrimidine;
isoxazoles;
monofluorobenzenes;
organofluorine compound;
pyrazoles;
secondary amino compound;
tertiary alcohol		anti-inflammatory agent;
antihypertensive agent;
soluble guanylate cyclase activator;
vasodilator agent
ambrein[no description available]low00tertiary alcohol;
triterpenoid		hypoglycemic agent;
mammalian metabolite
enasidenib[no description available]low001,3,5-triazines;
aminopyridine;
aromatic amine;
organofluorine compound;
secondary amino compound;
tertiary alcohol		antineoplastic agent;
EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor
aurachin a[no description available]low00A-type aurachin;
furoquinoline;
quinoline N-oxide;
tertiary alcohol		antibacterial agent;
bacterial metabolite
cyclooctatin[no description available]low00carbotricyclic compound;
diterpenoid;
primary alcohol;
secondary alcohol;
tertiary alcohol		bacterial metabolite;
EC 3.1.1.5 (lysophospholipase) inhibitor
grayanotoxin ii[no description available]low00tertiary alcohol
ConditionIndicatedRelationship StrengthStudiesTrials
2019 Novel Coronavirus Disease0low10
2019 Novel Coronavirus Infection0low10
2019-nCoV Disease0low10
2019-nCoV Infection0low10
Abnormalities, Drug-Induced0low20
Absence Seizure0low10
Absence Seizures0low10
Acute Liver Injury, Drug-Induced0low10
Adenocarcinoma Of Kidney0low10
Adenocarcinoma, Renal0low10
Adenocarcinoma, Renal Cell0low10
Adenoma, Hepatocellular0low10
Adenoma, Liver Cell0low10
Adipocere0low10
Alcohol Drinking0low30
Alcohol Related Neurodevelopmental Disorder0low10
Alcohol-Related Birth Defects0low10
Alcoholic Intoxication0low20
Algor Mortis0low10
Alloxan Diabetes0low10
Anaplastic Astrocytoma0low10
Astrocytoma0low10
Astrocytoma, Grade I0low10
Astrocytoma, Grade II0low10
Astrocytoma, Grade III0low10
Astrocytoma, Protoplasmic0low10
Astrocytoma, Subependymal Giant Cell0low10
Astroglioma0low10
Atonic Absence Seizure0low10
Atonic Absence Seizures0low10
Atonic Seizure0low10
Atonic Seizures0low10
Benign Neoplasms0low20
Bladder Diseases0low10
Body Weight0low70
Cancer0low20
Cancer of Kidney0low40
Cancer of Ovary0low10
Cancer of Testis0low10
Cancer of the Kidney0low40
Cancer of the Ovary0low10
Cancer of the Testes0low10
Cancer of the Testis0low10
Cancer of the Thyroid0low10
Cancer of Thyroid0low10
Carcinoma, Hypernephroid0low10
Carcinoma, Renal Cell0low10
Cerebral Astrocytoma0low10
Chemical and Drug Induced Liver Injury0low10
Chemical Dependence0low10
Chemically-Induced Liver Toxicity0low10
Childhood Cerebral Astrocytoma0low10
Chromophil Renal Cell Carcinoma0low10
Chromophobe Renal Cell Carcinoma0low10
Clear Cell Renal Carcinoma0low10
Clear Cell Renal Cell Carcinoma0low10
Clonic Seizure0low10
Clonic Seizures0low10
Collecting Duct Carcinoma0low10
Collecting Duct Carcinoma (Kidney)0low10
Collecting Duct Carcinoma of the Kidney0low10
Communicable Diseases0low10
Complex Partial Seizure0low10
Complex Partial Seizures0low10
Contact Dermatitis0low10
Convulsion0low10
Convulsion, Non-Epileptic0low10
Convulsions0low10
Convulsive Seizure0low10
Convulsive Seizures0low10
Coronavirus Disease 20190low10
Coronavirus Disease-190low10
COVID-190low10
COVID-19 Pandemic0low10
COVID-19 Pandemics0low10
COVID-19 Virus Disease0low10
COVID-19 Virus Infection0low10
COVID190low10
Cruor0low10
Cytomegalovirus0low10
Deficiency Diseases0low10
Delayed Effects, Prenatal Exposure0low20
Dental Leakage0low10
Dental Leakages0low10
Dermatitis Venenata0low10
Dermatitis, Contact0low10
Diabetes Mellitus, Experimental0low10
Disease Models, Animal0low10
Drug Abuse0low10
Drug Addiction0low10
Drug Dependence0low10
Drug Habituation0low10
Drug Use Disorders0low10
Drug Withdrawal Symptoms0low20
Drug-Induced Abnormalities0low20
Drug-Induced Acute Liver Injury0low10
Drug-Induced Liver Disease0low10
Drug-Induced Liver Injury0low10
Drunkenness0low20
Dyskinesia, Drug-Induced0low10
Dyskinesia, Medication-Induced0low10
Eczema, Contact0low10
Epileptic Seizure0low10
Epileptic Seizures0low10
Experimental Diabetes Mellitus0low10
Experimental Hepatoma0low20
Experimental Hepatomas0low20
Experimental Leukemia0low10
Experimental Leukemias0low10
Experimental Liver Neoplasms0low20
Extravascular Hemolysis0low10
FAE (Fetal Alcohol Effects)0low10
FASD0low10
Fetal Alcohol Spectrum Disorder0low10
Fetal Alcohol Spectrum Disorders0low10
Fetal Alcohol Syndrome0low10
Fetal Resorption0low10
Fibrillary Astrocytoma0low10
Gemistocytic Astrocytoma0low10
Generalized Absence Seizure0low10
Generalized Absence Seizures0low10
Generalized Tonic-Clonic Seizures0low10
Germinoblastoma0low10
Glioma, Astrocytic0low10
Grawitz Tumor0low10
Growth Retardation, Facial Abnormalities, and Central Nervous System Dysfunction0low10
Haemolysis0low10
Hemolysis0low10
Hepatitis, Drug-Induced0low10
Hepatitis, Toxic0low10
Hepatoma, Benign0low10
Hepatoma, Experimental0low20
Hepatoma, Morris0low20
Hepatoma, Novikoff0low20
Hepatomas, Experimental0low20
Hypernephroma0low10
Hyperplasia0low20
Hypersensitivity, Contact0low10
Hypertrophy0low10
Infectious Diseases0low10
Interstitial Cell Tumor0low10
Intoxication, Alcoholic0low20
Intracranial Astrocytoma0low10
Intravascular Hemolysis0low10
Jacksonian Seizure0low10
Juvenile Pilocytic Astrocytoma0low10
Kidney Cancer0low40
Kidney Diseases0low50
Kidney Neoplasms0low40
Late Effects, Prenatal Exposure0low20
Leakage, Dental0low10
Leakages, Dental0low10
Leukemia Model, Animal0low10
Leukemia, Experimental0low10
Leukemias, Experimental0low10
Leydig Cell Tumor0low10
Liver Injury, Drug-Induced0low10
Liver Injury, Drug-Induced, Acute0low10
Liver Neoplasms, Experimental0low20
Livor Mortis0low10
Lymphoma0low10
Lymphoma, Malignant0low10
Malignancy0low20
Malignant Neoplasms0low20
Medication-Induced Dyskinesia0low10
Myoclonic Seizure0low10
Myoclonic Seizures0low10
Neoplasia0low20
Neoplasm0low20
Neoplasms0low20
Neoplasms, Benign0low20
Neoplasms, Experimental Liver0low20
Neoplasms, Kidney0low40
Neoplasms, Ovarian0low10
Neoplasms, Testicular0low10
Neoplasms, Testis0low10
Neoplasms, Thyroid0low10
Nephroid Carcinoma0low10
Non-Epileptic Seizure0low10
Non-Epileptic Seizures0low10
Nonepileptic Seizure0low10
Nonepileptic Seizures0low10
Oligoastrocytoma, Mixed0low10
Organic Mental Disorders, Substance-Induced0low10
Ovarian Cancer0low10
Ovarian Neoplasms0low10
Ovary Cancer0low10
Ovary Neoplasms0low10
Papillary Renal Cell Carcinoma0low10
Partial Fetal Alcohol Syndrome0low10
Partial Seizure0low10
Partial Seizures0low10
Petit Mal Convulsion0low10
Pheochromocytoma0low10
Pheochromocytoma, Extra-Adrenal0low10
Pilocytic Astrocytoma0low10
Postmortem Changes0low10
Pregnancy0low60
Prenatal Exposure Delayed Effects0low20
Prescription Drug Abuse0low10
Renal Cancer0low40
Renal Carcinoma0low10
Renal Cell Cancer0low10
Renal Cell Carcinoma0low10
Renal Cell Carcinoma, Papillary0low10
Renal Collecting Duct Carcinoma0low10
Renal Neoplasms0low40
Reticulolymphosarcoma0low10
Sarcoma, Germinoblastic0low10
Sarcomatoid Renal Cell Carcinoma0low10
SARS Coronavirus 2 Infection0low10
SARS-CoV-2 Infection0low10
Seizure0low10
Seizures0low10
Seizures, Auditory0low10
Seizures, Clonic0low10
Seizures, Convulsive0low10
Seizures, Epileptic0low10
Seizures, Focal0low10
Seizures, Generalized0low10
Seizures, Gustatory0low10
Seizures, Motor0low10
Seizures, Olfactory0low10
Seizures, Sensory0low10
Seizures, Somatosensory0low10
Seizures, Tonic0low10
Seizures, Tonic-Clonic0low10
Seizures, Vertiginous0low10
Seizures, Vestibular0low10
Seizures, Visual0low10
Sensitivity and Specificity0low80
Sensitivity, Contact0low10
Single Seizure0low10
Smear Layer0low10
Streptozocin Diabetes0low10
Streptozotocin Diabetes0low10
Subependymal Giant Cell Astrocytoma0low10
Substance Abuse0low10
Substance Addiction0low10
Substance Dependence0low10
Substance Use0low10
Substance Use Disorders0low10
Substance Withdrawal Syndrome0low20
Substance-Related Disorders0low10
Testicular Cancer0low10
Testicular Neoplasm0low10
Testicular Neoplasms0low10
Testicular Tumor0low10
Testicular Tumors0low10
Testis Cancer0low10
Testis Neoplasms0low10
Thyroid Adenoma0low10
Thyroid Cancer0low10
Thyroid Carcinoma0low10
Thyroid Neoplasms0low10
Tonic Clonic Seizure0low10
Tonic Seizure0low10
Tonic Seizures0low10
Tonic-Clonic Seizure0low10
Tonic-Clonic Seizures0low10
Toxic Hepatitis0low10
Tumor of Rete Testis0low10
Tumors0low20
Urinary Bladder Diseases0low10
Withdrawal Symptoms0low20

Research Highlights

Safety/Toxicity (17)

ArticleYear
Aldehyde dehydrogenase 2 deficiency significantly exacerbates tert-butyl alcohol-induced toxicity in mice.
Journal of applied toxicology : JAT, Volume: 40, Issue: 7		2020
Histopathology re-examination of the NTP toxicity/carcinogenicity studies of tert-butyl alcohol to identify renal tumor and toxicity modes of action.
Regulatory toxicology and pharmacology : RTP, Volume: 102		2019
Microbial toxicity of methyl tert-butyl ether (MTBE) determined with fluorescent and luminescent bioassays.
Chemosphere, Volume: 120		2015
Improved dispersion method of multi-wall carbon nanotube for inhalation toxicity studies of experimental animals.
The Journal of toxicological sciences, Volume: 38, Issue: 4		2013
Renal histopathology in toxicity and carcinogenicity studies with tert-butyl alcohol administered in drinking water to F344 rats: a pathology working group review and re-evaluation.
Regulatory toxicology and pharmacology : RTP, Volume: 59, Issue: 3		2011
Ethyl t-butyl ether: review of reproductive and developmental toxicity.
Birth defects research. Part B, Developmental and reproductive toxicology, Volume: 89, Issue: 3		2010
Differential toxic effects of methyl tertiary butyl ether and tert-butanol on rat fibroblasts in vitro.
Toxicology and industrial health, Volume: 25, Issue: 2		2009
Amended final report of the safety assessment of t-Butyl Alcohol as used in cosmetics.
International journal of toxicology, Volume: 24 Suppl 2		2005
Acute toxicity and cancer risk assessment values for tert-butyl acetate.
Regulatory toxicology and pharmacology : RTP, Volume: 40, Issue: 2		2004
Squaraine dyes for photodynamic therapy: mechanism of cytotoxicity and DNA damage induced by halogenated squaraine dyes plus light (>600 nm).
Photochemistry and photobiology, Volume: 79, Issue: 1		2004
Quantitative structure-fungitoxicity relationships of some monohydric alcohols.
Journal of agricultural and food chemistry, Aug-27, Volume: 51, Issue: 18		2003
NTP technical report on toxicity studies of t-butyl alcohol (CAS No. 75-65-0). Administered by inhalation to F344/N rats and B6C3F1 mice.
Toxicity report series, Issue: 53		1997
[Cytotoxicity and genotoxicity of methyl tert-butyl ether and its metabolite to human leukemia cells].
Zhonghua yu fang yi xue za zhi [Chinese journal of preventive medicine], Volume: 31, Issue: 6		1997
Methyl tert butyl ether systemic toxicity.
Risk analysis : an official publication of the Society for Risk Analysis, Volume: 17, Issue: 6		1997
Administration of subtoxic doses of t-butyl alcohol and trichloroacetic acid to male Wistar rats to study the interactive toxicity.
Toxicology letters, Volume: 80, Issue: 1-3		1995
Subchronic toxicity studies of t-butyl alcohol in rats and mice.
Fundamental and applied toxicology : official journal of the Society of Toxicology, Volume: 19, Issue: 1		1992
[information is derived through text-mining from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Long-term Use (1)

ArticleYear
alpha 2u-Globulin nephropathy, renal cell proliferation, and dosimetry of inhaled tert-butyl alcohol in male and female F-344 rats.
Toxicological sciences : an official journal of the Society of Toxicology, Volume: 61, Issue: 1		2001
[information is derived through text-mining from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Pharmacokinetics (8)

ArticleYear
Physiologically based pharmacokinetic model for ethyl tertiary-butyl ether and tertiary-butyl alcohol in rats: Contribution of binding to α2u-globulin in male rats and high-exposure nonlinear kinetics to toxicity and cancer outcomes.
Journal of applied toxicology : JAT, Volume: 37, Issue: 5		2017
Physiologically based pharmacokinetic model of methyl tertiary butyl ether and tertiary butyl alcohol dosimetry in male rats based on binding to alpha2u-globulin.
Toxicological sciences : an official journal of the Society of Toxicology, Volume: 109, Issue: 2		2009
Preparation of CLA ascorbyl ester with improved volumetric productivity by an ionic liquid-based reaction system.
Organic & biomolecular chemistry, Sep-07, Volume: 6, Issue: 17		2008
A physiologically-based pharmacokinetic model assessment of methyl t-butyl ether in groundwater for a bathing and showering determination.
Risk analysis : an official publication of the Society for Risk Analysis, Volume: 17, Issue: 5		1997
Pharmacokinetics of tertiary butyl alcohol in male and female Fischer 344 rats.
Toxicology letters, Aug-22, Volume: 92, Issue: 3		1997
Development of physiologically based pharmacokinetic model for methyl tertiary-butyl ether and tertiary-butanol in male Fisher-344 rats.
Fundamental and applied toxicology : official journal of the Society of Toxicology, Volume: 30, Issue: 2		1996
The pharmacokinetics of tertiary butanol in C57BL/6J mice.
Research communications in chemical pathology and pharmacology, Volume: 64, Issue: 1		1989
[information is derived through text-mining from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Bioavailability (4)

ArticleYear
Nanocrystals: comparison of the size reduction effectiveness of a novel combinative method with conventional top-down approaches.
European journal of pharmaceutics and biopharmaceutics : official journal of Arbeitsgemeinschaft fur Pharmazeutische Verfahrenstechnik e.V, Volume: 81, Issue: 1		2012
Process optimization of a novel production method for nanosuspensions using design of experiments (DoE).
International journal of pharmaceutics, Nov-28, Volume: 420, Issue: 2		2011
Tertiary-Butanol: a toxicological review.
Critical reviews in toxicology, Volume: 40, Issue: 8		2010
Novel ultra-rapid freezing particle engineering process for enhancement of dissolution rates of poorly water-soluble drugs.
European journal of pharmaceutics and biopharmaceutics : official journal of Arbeitsgemeinschaft fur Pharmazeutische Verfahrenstechnik e.V, Volume: 65, Issue: 1		2007
[information is derived through text-mining from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Dosage (21)

ArticleYear
Fabrication, characterization, and purification of nutraceutical diacylglycerol components from Camellia oil.
Journal of food science, Volume: 87, Issue: 9		2022
Highly Selective Synthesis of Monolaurin via Enzymatic Transesterification under Batch and Continuous Flow Conditions.
Journal of oleo science, Nov-07, Volume: 68, Issue: 11		2019
Mineralization of aniline in aqueous solution by sono-activated peroxydisulfate enhanced with PbO semiconductor.
Chemosphere, Volume: 239		2020
Mixed industrial wastewater treatment by combined electrochemical advanced oxidation and biological processes.
Chemosphere, Volume: 237		2019
Development and application of a rat PBPK model to elucidate kidney and liver effects induced by ETBE and tert-butanol.
Toxicology and applied pharmacology, Nov-01, Volume: 288, Issue: 3		2015
Enhanced ozonation degradation of di-n-butyl phthalate by zero-valent zinc in aqueous solution: performance and mechanism.
Journal of hazardous materials, Jan-30, Volume: 265		2014
Ethyl t-butyl ether: review of reproductive and developmental toxicity.
Birth defects research. Part B, Developmental and reproductive toxicology, Volume: 89, Issue: 3		2010
Intensification of sonochemical degradation of antibiotics levofloxacin using carbon tetrachloride.
Ultrasonics sonochemistry, Volume: 17, Issue: 4		2010
A new insight into Fenton and Fenton-like processes for water treatment.
Journal of hazardous materials, Feb-15, Volume: 174, Issue: 1-3		2010
Gamma irradiation of pharmaceutical compounds, nitroimidazoles, as a new alternative for water treatment.
Water research, Volume: 43, Issue: 16		2009
Evaluating UV/H2O2 processes for methyl tert-butyl ether and tertiary butyl alcohol removal: effect of pretreatment options and light sources.
Water research, Volume: 42, Issue: 20		2008
Treatment of groundwater contaminated with gasoline components by an ozone/UV process.
Chemosphere, Volume: 73, Issue: 5		2008
Amended final report of the safety assessment of t-Butyl Alcohol as used in cosmetics.
International journal of toxicology, Volume: 24 Suppl 2		2005
Degradation of tert-butyl alcohol in dilute aqueous solution by an O3/UV process.
Environmental science & technology, Oct-01, Volume: 38, Issue: 19		2004
Use of pure t-butanol as a solvent for freeze-drying: a case study.
International journal of pharmaceutics, Sep-11, Volume: 226, Issue: 1-2		2001
Biotransformation of 12C- and 2-13C-labeled methyl tert-butyl ether, ethyl tert-butyl ether, and tert-butyl alcohol in rats: identification of metabolites in urine by 13C nuclear magnetic resonance and gas chromatography/mass spectrometry.
Chemical research in toxicology, Volume: 11, Issue: 6		1998
A histopathological study of liver and kidney in male Wistar rats treated with subtoxic doses of t-butyl alcohol and trichloroacetic acid.
Experimental and toxicologic pathology : official journal of the Gesellschaft fur Toxikologische Pathologie, Volume: 49, Issue: 5		1997
Retrospective study of possible alpha-2 mu-globulin nephropathy and associated cell proliferation in male Fischer 344 rats dosed with t-butyl alcohol.
Environmental health perspectives, Volume: 101 Suppl 5		1993
Administration of subtoxic doses of t-butyl alcohol and trichloroacetic acid to male Wistar rats to study the interactive toxicity.
Toxicology letters, Volume: 80, Issue: 1-3		1995
Subchronic toxicity studies of t-butyl alcohol in rats and mice.
Fundamental and applied toxicology : official journal of the Society of Toxicology, Volume: 19, Issue: 1		1992
[information is derived through text-mining from research data collected from National Library of Medicine (NLM), extracted Dec-2023]