Compounds > 2-methylbutanol
Page last updated: 2024-11-05

2-methylbutanol

Description Research Excerpts Clinical Trials Roles Classes Pathways Study Profile Bioassays Related Drugs Related Conditions Protein Interactions Research Growth Market Indicators

Description

2-Methylbutanol is a branched-chain alcohol with the formula CH3CH(CH3)CH2CH2OH. It is a colorless liquid with a characteristic odor and is soluble in water. 2-Methylbutanol can be synthesized through various methods, including the hydroformylation of isobutylene, followed by hydrogenation. It is also produced as a byproduct in the production of other chemicals. 2-Methylbutanol is primarily used as a solvent and intermediate in the production of various chemicals, including plasticizers, resins, and pharmaceuticals. It is also used in the synthesis of perfumes and flavors. 2-Methylbutanol is studied because of its potential use as a biofuel and its application in various industries. Research focuses on its synthesis, properties, and environmental impact. '
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2-methylbutanol: fragrance; structure in first source [Medical Subject Headings (MeSH), National Library of Medicine, extracted Dec-2023]

2-methylbutan-1-ol : A primary alcohol that is isopentane substituted by a hydroxy group at position 1. [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 CID8723
CHEMBL ID451923
CHEBI ID48945
MeSH IDM0552376

Synonyms (81)

Synonym
d-2-methyl-1-butanol
2-methylbutyl alcohol
137-32-6
2-methylbutanol
active primary amyl alcohol
wln: q1y2 & 1
nsc8431
dl-2-methyl-1-butanol
2-methyl butanol-1
primary active amyl alcohol
nsc-8431
sec-butylcarbinol
1-butanol, 2-methyl-
active amyl alcohol
2-methyl-1-butanol
2-methyl-n-butanol
2-methylbutan-1-ol
dl-sec-butyl carbinol
einecs 205-289-9
(1)-2-methylbutan-1-ol
einecs 252-163-4
hsdb 5626
nsc 8431
brn 1718810
ai3-24190
dl-2-methyl-1-butanol, pract
CHEBI:48945 ,
methyl-2-butan-1-ol
ch3ch2ch(ch3)ch2oh
2-methyl-1-butanol, >=99%, fg
2-methyl-1-butanol, natural, 99%, fg
2-methyl-1-butanol, >=99%
FT-0691797
dl-sec-butylcarbinol
M0175
CHEMBL451923
LMFA05000104
NCGC00249069-01
AKOS009159118
ec 205-289-9
ccris 8805
4-01-00-01666 (beilstein handbook reference)
7vtj239asu ,
unii-7vtj239asu
dtxcid107069
cas-137-32-6
NCGC00256976-01
tox21_303200
dtxsid5027069 ,
NCGC00259107-01
tox21_201558
2-methyl-butan-1-ol
FT-0612896
FT-0605210
( inverted exclamation marka)-2-methyl-1-butanol
(+/-)-2-methyl-1-butanol
(+)-2-methylbutanol
(-)2-methylbutanol
2-methyl-butanol
2-methyl 1-butanol
2-methyl-1-butanol,(+/-)-
2-methyl-1-butanol [hsdb]
(+/-)-2-methyl-1-butanol [fhfi]
fema no. 3998
2-methyl-1-butanol [mi]
3-methyl iso-butanol
butanol, 2-methyl-
34713-94-5
J-510045
sec-butyl carbinol
F0001-0469
mfcd00004743
(+/-)-2-methyl-1-butanol, >=98.0% (gc)
2-methyl-1-butanol, analytical standard
2-methyl-(2s)-1-butanol
2-methyl-(s)-1-butanol
2-methyl-(.+/-.)-1-butanol
Q209425
(rs)-2-methyl-1-butanol
EN300-126214
STL185573
[information is derived through text-mining from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Roles (1)

RoleDescription
Saccharomyces cerevisiae metaboliteAny fungal metabolite produced during a metabolic reaction in Baker's yeast (Saccharomyces cerevisiae).
[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 (2)

ClassDescription
alkyl alcoholAn aliphatic alcohol in which the aliphatic alkane chain is substituted by a hydroxy group at unspecified position.
primary alcoholA primary alcohol is a compound in which a hydroxy group, -OH, is attached to a saturated carbon atom which has either three hydrogen atoms attached to it or only one other carbon atom and two hydrogen 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 (3)

PathwayProteinsCompounds
Isoleucine Degradation79
L-isoleucine degradation II1212
isoleucine degradation II1312

Protein Targets (8)

Potency Measurements

ProteinTaxonomyMeasurementAverage (µ)Min (ref.)Avg (ref.)Max (ref.)Bioassay(s)
LuciferasePhotinus pyralis (common eastern firefly)Potency70.13260.007215.758889.3584AID1224835
RAR-related orphan receptor gammaMus musculus (house mouse)Potency0.01720.006038.004119,952.5996AID1159521
GLI family zinc finger 3Homo sapiens (human)Potency75.97730.000714.592883.7951AID1259369
retinoic acid nuclear receptor alpha variant 1Homo sapiens (human)Potency34.96360.003041.611522,387.1992AID1159552; AID1159555
estrogen-related nuclear receptor alphaHomo sapiens (human)Potency53.78780.001530.607315,848.9004AID1224841
thyroid stimulating hormone receptorHomo sapiens (human)Potency0.19080.001628.015177.1139AID1259385
thyroid hormone receptor beta isoform 2Rattus norvegicus (Norway rat)Potency9.68850.000323.4451159.6830AID743065
nuclear factor erythroid 2-related factor 2 isoform 1Homo sapiens (human)Potency65.35740.000627.21521,122.0200AID743202; AID743219
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023]

Bioassays (1)

Assay IDTitleYearJournalArticle
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.
[information is prepared from bioassay data collected from National Library of Medicine (NLM), extracted Dec-2023]

Research

Studies (12)

TimeframeStudies, This Drug (%)All Drugs %
pre-19900 (0.00)18.7374
1990's0 (0.00)18.2507
2000's1 (8.33)29.6817
2010's11 (91.67)24.3611
2020's0 (0.00)2.80
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Market Indicators

Research Demand Index: 53.22

According to the monthly volume, diversity, and competition of internet searches for this compound, as well the volume and growth of publications, there is estimated to be very strong demand-to-supply ratio for research on this compound.

MetricThis Compound (vs All)
Research Demand Index53.22 (24.57)
Research Supply Index2.56 (2.92)
Research Growth Index5.21 (4.65)
Search Engine Demand Index78.86 (26.88)
Search Engine Supply Index2.00 (0.95)

This Compound (53.22)

All Compounds (24.57)

Study Types

Publication TypeThis drug (%)All Drugs (%)
Trials0 (0.00%)5.53%
Reviews1 (8.33%)6.00%
Case Studies0 (0.00%)4.05%
Observational0 (0.00%)0.25%
Other11 (91.67%)84.16%
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023]
SubstanceRelationship StrengthStudiesTrialsClassesRoles
4-hydroxybenzyl alcohol
4-hydroxybenzyl alcohol: the aglycone of gastrodin. p-hydroxybenzyl alcohol : A member of the class of benzyl alcohols that is benzyl alcohol substituted by a hydroxy group at position 4. It has been isolated from Arcangelisia gusanlung.		2.0510benzyl alcohols;
phenols		plant metabolite
4-hydroxybenzaldehyde
[no description available]		2.0510hydroxybenzaldehydeEC 1.14.17.1 (dopamine beta-monooxygenase) inhibitor;
mouse metabolite;
plant metabolite
4-hydroxyphenylacetic acid
4-hydroxyphenylacetic acid : A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group.		2.0710monocarboxylic acid;
phenols		fungal metabolite;
human metabolite;
mouse metabolite;
plant metabolite
4-hydroxybenzoic acid
4-hydroxybenzoic acid : A monohydroxybenzoic acid that is benzoic acid carrying a hydroxy substituent at C-4 of the benzene ring.		2.0510monohydroxybenzoic acidalgal metabolite;
plant metabolite
ethylene glycol
Ethylene Glycol: A colorless, odorless, viscous dihydroxy alcohol. It has a sweet taste, but is poisonous if ingested. Ethylene glycol is the most important glycol commercially available and is manufactured on a large scale in the United States. It is used as an antifreeze and coolant, in hydraulic fluids, and in the manufacture of low-freezing dynamites and resins.. ethanediol : Any diol that is ethane or substituted ethane carrying two hydroxy groups.. ethylene glycol : A 1,2-glycol compound produced via reaction of ethylene oxide with water.		2.0510ethanediol;
glycol		metabolite;
mouse metabolite;
solvent;
toxin
acetaldehyde
Acetaldehyde: A colorless, flammable liquid used in the manufacture of acetic acid, perfumes, and flavors. It is also an intermediate in the metabolism of alcohol. It has a general narcotic action and also causes irritation of mucous membranes. Large doses may cause death from respiratory paralysis.. acetaldehyde : The aldehyde formed from acetic acid by reduction of the carboxy group. It is the most abundant carcinogen in tobacco smoke.. aldehyde : A compound RC(=O)H, in which a carbonyl group is bonded to one hydrogen atom and to one R group.. acetyl group : A group, formally derived from acetic acid by dehydroxylation, which is fundamental to the biochemistry of all forms of life. When bound to coenzyme A, it is central to the metabolism of carbohydrates and fats.		2.0510aldehydecarcinogenic 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
acetoin
[no description available]		2.0710methyl ketone;
secondary alpha-hydroxy ketone		metabolite
acetone
methyl ketone : A ketone of formula RC(=O)CH3 (R =/= H).		2.0510ketone body;
methyl ketone;
propanones;
volatile organic compound		EC 3.5.1.4 (amidase) inhibitor;
human metabolite;
polar aprotic solvent
benzaldehyde
[no description available]		2.0510benzaldehydesEC 3.1.1.3 (triacylglycerol lipase) inhibitor;
EC 3.5.5.1 (nitrilase) inhibitor;
flavouring agent;
fragrance;
odorant receptor agonist;
plant metabolite
benzene
[no description available]		2.0510aromatic annulene;
benzenes;
volatile organic compound		carcinogenic agent;
environmental contaminant;
non-polar solvent
benzoic acid
Benzoic Acid: A fungistatic compound that is widely used as a food preservative. It is conjugated to GLYCINE in the liver and excreted as hippuric acid.. benzoic acid : A compound comprising a benzene ring core carrying a carboxylic acid substituent.. aromatic carboxylic acid : Any carboxylic acid in which the carboxy group is directly bonded to an aromatic ring.		2.0510benzoic 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
benzyl alcohol
Benzyl Alcohol: A colorless liquid with a sharp burning taste and slight odor. It is used as a local anesthetic and to reduce pain associated with LIDOCAINE injection. Also, it is used in the manufacture of other benzyl compounds, as a pharmaceutic aid, and in perfumery and flavoring.. hydroxytoluene : Any member of the class of toluenes carrying one or more hydroxy substituents.. benzyl alcohol : An aromatic alcohol that consists of benzene bearing a single hydroxymethyl substituent.. aromatic alcohol : Any alcohol in which the alcoholic hydroxy group is attached to a carbon which is itself bonded to an aromatic ring.. aromatic primary alcohol : Any primary alcohol in which the alcoholic hydroxy group is attached to a carbon which is itself bonded to an aromatic ring.		2.0510benzyl alcoholsantioxidant;
fragrance;
metabolite;
solvent
1-butanol
1-Butanol: A four carbon linear hydrocarbon that has a hydroxy group at position 1.. butan-1-ol : A primary alcohol that is butane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It it produced in small amounts in humans by the gut microbes.		3.0240alkyl alcohol;
primary alcohol;
short-chain primary fatty alcohol		human metabolite;
mouse metabolite;
protic solvent
3-cresol
3-cresol: RN given refers to parent cpd. m-cresol : A cresol with the methyl substituent at position 3. It is a minor urinary metabolite of toluene.		2.0510cresolhuman xenobiotic metabolite
dibenzofuran
Dibenzofurans: Compounds that include the structure of dibenzofuran.. dibenzofurans : Any organic heterotricyclic compound based on a dibenzofuran skeleton and its substituted derivatives thereof.. dibenzofuran : A mancude organic heterotricyclic parent that consists of a furan ring flanked by two benzene rings ortho-fused across the 2,3- and 4,5-positions.		2.0510dibenzofurans;
mancude organic heterotricyclic parent;
polycyclic heteroarene		xenobiotic
diacetyl
butane-2,3-dione : An alpha-diketone that is butane substituted by oxo groups at positions 2 and 3. It is a metabolite produced during the malolactic fermentation.		2.0710alpha-diketoneEscherichia coli metabolite;
Saccharomyces cerevisiae metabolite
hydroquinone
[no description available]		2.0510benzenediol;
hydroquinones		antioxidant;
carcinogenic agent;
cofactor;
Escherichia coli metabolite;
human xenobiotic metabolite;
mouse metabolite;
skin lightening agent
methanol
Methanol: A colorless, flammable liquid used in the manufacture of FORMALDEHYDE and ACETIC ACID, in chemical synthesis, antifreeze, and as a solvent. Ingestion of methanol is toxic and may cause blindness.. primary alcohol : A primary alcohol is a compound in which a hydroxy group, -OH, is attached to a saturated carbon atom which has either three hydrogen atoms attached to it or only one other carbon atom and two hydrogen atoms attached to it.. methanol : The primary alcohol that is the simplest aliphatic alcohol, comprising a methyl and an alcohol group.		2.0510alkyl alcohol;
one-carbon compound;
primary alcohol;
volatile organic compound		amphiprotic solvent;
Escherichia coli metabolite;
fuel;
human metabolite;
mouse metabolite;
Mycoplasma genitalium metabolite
acetanilide
acetanilide: a phenylacetamide; use ACETANILIDES for the plural group meaning of the singular term. N-phenylacetamide : A member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen is substituted by a phenyl group.		2.0510acetamides;
anilide		analgesic
n,n-dimethylaniline
N,N-dimethylaniline: RN given refers to parent cpd; structure. dimethylaniline : A methylaniline carrying at least two methyl groups.. N,N-dimethylaniline : A tertiary amine that is aniline in which the amino hydrogens are replaced by two methyl groups.		2.0510dimethylaniline;
tertiary amine
1-octanol
1-Octanol: A colorless, slightly viscous liquid used as a defoaming or wetting agent. It is also used as a solvent for protective coatings, waxes, and oils, and as a raw material for plasticizers. (From McGraw-Hill Dictionary of Scientific and Technical Terms, 5th ed). octan-1-ol : An octanol carrying the hydroxy group at position 1.		2.0510octanol;
primary alcohol		antifungal agent;
bacterial metabolite;
fuel additive;
kairomone;
plant metabolite
4-nitrophenol
4-nitrophenol: RN given refers to parent cpd. mononitrophenol : A nitrophenol that is phenol carrying a single nitro substituent at unspecified position.. 4-nitrophenol : A member of the class of 4-nitrophenols that is phenol in which the hydrogen that is para to the hydroxy group has been replaced by a nitro group.		2.05104-nitrophenolshuman xenobiotic metabolite;
mouse metabolite
phenol
[no description available]		2.0510phenolsantiseptic drug;
disinfectant;
human xenobiotic metabolite;
mouse metabolite
phenylacetic acid
phenylacetic acid : A monocarboxylic acid that is toluene in which one of the hydrogens of the methyl group has been replaced by a carboxy group.		2.0510benzenes;
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
1-propanol
1-Propanol: A colorless liquid made by oxidation of aliphatic hydrocarbons that is used as a solvent and chemical intermediate.. propan-1-ol : The parent member of the class of propan-1-ols that is propane in which a hydrogen of one of the methyl groups is replaced by a hydroxy group.		2.4920propan-1-ols;
short-chain primary fatty alcohol		metabolite;
protic solvent
toluene
methylbenzene : Any alkylbenzene that is benzene substituted with one or more methyl groups.		2.0510methylbenzene;
toluenes;
volatile organic compound		cholinergic antagonist;
fuel additive;
neurotoxin;
non-polar solvent
acetohexamide
Acetohexamide: A sulfonylurea hypoglycemic agent that is metabolized in the liver to 1-hydrohexamide.. acetohexamide : An N-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens is replaced by a p-acetylphenylsulfonyl group, while a hydrogen attached to the other nitrogen is replaced by a cyclohexyl group.		2.0510acetophenones;
N-sulfonylurea		hypoglycemic agent;
insulin secretagogue
amobarbital
Amobarbital: A barbiturate with hypnotic and sedative properties (but not antianxiety). Adverse effects are mainly a consequence of dose-related CNS depression and the risk of dependence with continued use is high. (From Martindale, The Extra Pharmacopoeia, 30th ed, p565). amobarbital : A member of the class of barbiturates that is pyrimidine-2,4,6(1H,3H,5H)-trione substituted by a 3-methylbutyl and an ethyl group at position 5. Amobarbital has been shown to exhibit sedative and hypnotic properties.		2.0510barbiturates
barbital
5,5-diethylbarbituric acid : A member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by two ethyl groups. Formerly used as a hypnotic (sleeping aid).		2.0510barbituratesdrug allergen
bendroflumethiazide
Bendroflumethiazide: A thiazide diuretic with actions and uses similar to those of HYDROCHLOROTHIAZIDE. It has been used in the treatment of familial hyperkalemia, hypertension, edema, and urinary tract disorders. (From Martindale, The Extra Pharmacopoeia, 30th ed, p810). bendroflumethiazide : A sulfonamide consisting of 7-sulfamoyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position 6 is substituted by a trifluoromethyl group and that at position 3 is substituted by a benzyl group.		2.0510benzothiadiazine;
sulfonamide		antihypertensive agent;
diuretic
benzocaine
Benzocaine: A surface anesthetic that acts by preventing transmission of impulses along NERVE FIBERS and at NERVE ENDINGS.. dextran sulfate sodium : An organic sodium salt of dextran sulfate. It induces colitis in mice.. benzocaine : A benzoate ester having 4-aminobenzoic acid as the acid component and ethanol as the alcohol component. A surface anaesthetic, it is used to suppress the gag reflex, and as a lubricant and topical anaesthetic on the larynx, mouth, nasal cavity, respiratory tract, oesophagus, rectum, urinary tract, and vagina.		2.0510benzoate ester;
substituted aniline		allergen;
antipruritic drug;
sensitiser;
topical anaesthetic
butamben
butamben: structure. butamben : An amino acid ester resulting from the formal condensation of the carboxy group of 4-aminobenzoic acid with the hydroxy group of butan-1-ol. Its local anaesthetic properties have been used for surface anaesthesia of the skin and mucous membranes, and for relief of pain and itching associated with some anorectal disorders.		2.0510amino acid ester;
benzoate ester;
primary amino compound;
substituted aniline		local anaesthetic
4-cresol
4-cresol: RN given refers to parent cpd. p-cresol : A cresol that consists of toluene substituted by a hydroxy group at position 4. It is a metabolite of aromatic amino acid metabolism produced by intestinal microflora in humans and animals.		2.0510cresolEscherichia coli metabolite;
human metabolite;
uremic toxin
diazepam
Diazepam: A benzodiazepine with anticonvulsant, anxiolytic, sedative, muscle relaxant, and amnesic properties and a long duration of action. Its actions are mediated by enhancement of GAMMA-AMINOBUTYRIC ACID activity.. diazepam : A 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a chloro group at position 7, a methyl group at position 1 and a phenyl group at position 5.		2.05101,4-benzodiazepinone;
organochlorine compound		anticonvulsant;
anxiolytic drug;
environmental contaminant;
sedative;
xenobiotic
dibenzothiophene
dibenzothiophene : A mancude organic heterotricyclic parent that consists of a thiophene ring flanked by two benzene rings ortho-fused across the 2,3- and 4,5-positions.		2.0510dibenzothiophenes;
mancude organic heterotricyclic parent		keratolytic drug
fenbufen
fenbufen: structure; RN given refers to parent cpd		2.05104-oxo monocarboxylic acid;
biphenyls		non-steroidal anti-inflammatory drug
fludiazepam
fludiazepam: RN given refers to parent cpd; structure		2.05101,4-benzodiazepinone;
organochlorine compound;
organofluorine compound		anxiolytic drug
flufenamic acid
Flufenamic Acid: An anthranilic acid derivative with analgesic, anti-inflammatory, and antipyretic properties. It is used in musculoskeletal and joint disorders and administered by mouth and topically. (From Martindale, The Extra Pharmacopoeia, 30th ed, p16). flufenamic acid : An aromatic amino acid consisting of anthranilic acid carrying an N-(trifluoromethyl)phenyl substituent. An analgesic and anti-inflammatory, it is used in rheumatic disorders.		2.0510aromatic amino acid;
organofluorine compound		antipyretic;
EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug
flurbiprofen
Flurbiprofen: An anti-inflammatory analgesic and antipyretic of the phenylalkynoic acid series. It has been shown to reduce bone resorption in periodontal disease by inhibiting CARBONIC ANHYDRASE.. flurbiprofen : A monocarboxylic acid that is a 2-fluoro-[1,1'-biphenyl-4-yl] moiety linked to C-2 of propionic acid. A non-steroidal anti-inflammatory, analgesic and antipyretic, it is used as a pre-operative anti-miotic as well as orally for arthritis or dental pain.		2.0510fluorobiphenyl;
monocarboxylic acid		antipyretic;
EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug
furosemide
Furosemide: A benzoic-sulfonamide-furan. It is a diuretic with fast onset and short duration that is used for EDEMA and chronic RENAL INSUFFICIENCY.. furosemide : A chlorobenzoic acid that is 4-chlorobenzoic acid substituted by a (furan-2-ylmethyl)amino and a sulfamoyl group at position 2 and 5 respectively. It is a diuretic used in the treatment of congestive heart failure.		2.0510chlorobenzoic acid;
furans;
sulfonamide		environmental contaminant;
loop diuretic;
xenobiotic
hexobarbital
Hexobarbital: A barbiturate that is effective as a hypnotic and sedative.. hexobarbital : A member of the class of barbiturates taht is barbituric acid substituted at N-1 by methyl and at C-5 by methyl and cyclohex-1-enyl groups.		2.0510barbiturates
hydrochlorothiazide
Hydrochlorothiazide: A thiazide diuretic often considered the prototypical member of this class. It reduces the reabsorption of electrolytes from the renal tubules. This results in increased excretion of water and electrolytes, including sodium, potassium, chloride, and magnesium. It is used in the treatment of several disorders including edema, hypertension, diabetes insipidus, and hypoparathyroidism.. hydrochlorothiazide : A benzothiadiazine that is 3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide substituted by a chloro group at position 6 and a sulfonamide at 7. It is diuretic used for the treatment of hypertension and congestive heart failure.		2.0510benzothiadiazine;
organochlorine compound;
sulfonamide		antihypertensive agent;
diuretic;
environmental contaminant;
xenobiotic
2-propanol
2-Propanol: An isomer of 1-PROPANOL. It is a colorless liquid having disinfectant properties. It is used in the manufacture of acetone and its derivatives and as a solvent. Topically, it is used as an antiseptic.. propan-2-ol : A secondary alcohol that is propane in which one of the hydrogens attached to the central carbon is substituted by a hydroxy group.		2.0510secondary alcohol;
secondary fatty alcohol		protic solvent
ketoprofen
Ketoprofen: An IBUPROFEN-type anti-inflammatory analgesic and antipyretic. It is used in the treatment of rheumatoid arthritis and osteoarthritis.. ketoprofen : An oxo monocarboxylic acid that consists of propionic acid substituted by a 3-benzoylphenyl group at position 2.		2.0510benzophenones;
oxo monocarboxylic acid		antipyretic;
drug allergen;
EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor;
environmental contaminant;
non-steroidal anti-inflammatory drug;
xenobiotic
meclofenamic acid
Meclofenamic Acid: A non-steroidal anti-inflammatory agent with antipyretic and antigranulation activities. It also inhibits prostaglandin biosynthesis.. meclofenamic acid : An aminobenzoic acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is replaced by a 2,6-dichloro-3-methylphenyl group. A non-steroidal anti-inflammatory drug, it is used as the sodium salt for the treatment of dysmenorrhoea (painful periods), osteoarthritis and rheumatoid arthritis.		2.0510aminobenzoic 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
Medazepam: A benzodiazepine derivative used in the treatment of anxiety. It has sedative, muscle relaxant, and anticonvulsant properties. One of its metabolites is DIAZEPAM and one of its excretion products is OXAZEPAM.		2.0510organic molecular entity
mefenamic acid
Mefenamic Acid: A non-steroidal anti-inflammatory agent with analgesic, anti-inflammatory, and antipyretic properties. It is an inhibitor of cyclooxygenase.. mefenamic acid : An aminobenzoic acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is replaced by a 2,3-dimethylphenyl group. Although classed as a non-steroidal anti-inflammatory drug, its anti-inflammatory properties are considered to be minor. It is used to relieve mild to moderate pain, including headaches, dental pain, osteoarthritis and rheumatoid arthritis.		2.0510aminobenzoic 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
Vitamin K 3: A synthetic naphthoquinone without the isoprenoid side chain and biological activity, but can be converted to active vitamin K2, menaquinone, after alkylation in vivo.		2.05101,4-naphthoquinones;
vitamin K		angiogenesis inhibitor;
antineoplastic agent;
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor;
human urinary metabolite;
nutraceutical
fenamic acid
fenamic acid: has chloride and potassium channel-blocking activity; RN given refers to parent cpd. fenamic acid : An aminobenzoic acid that is the N-phenyl derivative of anthranilic acid. It acts as a parent skeleton for the synthesis of several non-steroidal anti-inflammatory drugs.		2.0510aminobenzoic acid;
secondary amino compound		membrane transport modulator
nimetazepam
nimetazepam : A nitrazepam which is substituted at positions 1 by a methyl group. It is used as an anticonvulsant and as a hypnotic for the short-term management of insomnia.		2.05101,4-benzodiazepinone;
C-nitro compound		anticonvulsant;
antispasmodic drug;
GABA modulator;
sedative
nitrazepam
Nitrazepam: A benzodiazepine derivative used as an anticonvulsant and hypnotic.. nitrazepam : A 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one which is substituted at positions 5 and 7 by phenyl and nitro groups, respectively. It is used as a hypnotic for the short-term management of insomnia and for the treatment of epileptic spasms in infants (West's syndrome).		2.05101,4-benzodiazepinone;
C-nitro compound		anticonvulsant;
antispasmodic drug;
drug metabolite;
GABA modulator;
sedative
4-chlorophenol
4-chlorophenol: used as a root canal irrigant. 4-chlorophenol : A monochlorophenol substituted at the pare position by a chlorine atom.		2.0510monochlorophenol
pentobarbital
Pentobarbital: A short-acting barbiturate that is effective as a sedative and hypnotic (but not as an anti-anxiety) agent and is usually given orally. It is prescribed more frequently for sleep induction than for sedation but, like similar agents, may lose its effectiveness by the second week of continued administration. (From AMA Drug Evaluations Annual, 1994, p236). pentobarbital : A member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by ethyl and sec-pentyl groups.		2.0510barbituratesGABAA receptor agonist
phenazine
[no description available]		2.0510azaarene;
heteranthrene;
mancude organic heterotricyclic parent;
phenazines;
polycyclic heteroarene
phenobarbital
Phenobarbital: A barbituric acid derivative that acts as a nonselective central nervous system depressant. It potentiates GAMMA-AMINOBUTYRIC ACID action on GABA-A RECEPTORS, and modulates chloride currents through receptor channels. It also inhibits glutamate induced depolarizations.. phenobarbital : A member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by ethyl and phenyl groups.		2.0510barbituratesanticonvulsant;
drug allergen;
excitatory amino acid antagonist;
sedative
sulfadiazine
Sulfadiazine: One of the short-acting SULFONAMIDES used in combination with PYRIMETHAMINE to treat toxoplasmosis in patients with acquired immunodeficiency syndrome and in newborns with congenital infections.. sulfadiazine : A sulfonamide consisting of pyrimidine with a 4-aminobenzenesulfonamido group at the 2-position.. diazine : The parent structure of the diazines.		2.0510pyrimidines;
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
Sulfadimethoxine: A sulfanilamide that is used as an anti-infective agent.. sulfadimethoxine : A sulfonamide consisting of pyrimidine having methoxy substituents at the 2- and 6-positions and a 4-aminobenzenesulfonamido group at the 4-position.		2.0510aromatic ether;
pyrimidines;
substituted aniline;
sulfonamide antibiotic;
sulfonamide		antiinfective agent;
antimicrobial agent;
drug allergen;
environmental contaminant;
xenobiotic
sulfamerazine
[no description available]		2.0510pyrimidines;
sulfonamide antibiotic;
sulfonamide		antiinfective agent;
drug allergen
sulfamonomethoxine
Sulfamonomethoxine: Long acting sulfonamide antibacterial agent.		2.0510benzenes;
sulfonamide
sulfanilamide
[no description available]		2.0510substituted aniline;
sulfonamide antibiotic;
sulfonamide		antibacterial agent;
drug allergen;
EC 4.2.1.1 (carbonic anhydrase) inhibitor
sulfaphenazole
Sulfaphenazole: A sulfonilamide anti-infective agent.. sulfaphenazole : A sulfonamide that is sulfanilamide in which the sulfonamide nitrogen is substituted by a 1-phenyl-1H-pyrazol-5-yl group. It is a selective inhibitor of cytochrome P450 (CYP) 2C9 isozyme, and antibacterial agent.		2.0510primary 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
Sulfapyridine: Antibacterial, potentially toxic, used to treat certain skin diseases.. sulfapyridine : A sulfonamide consisting of pyridine with a 4-aminobenzenesulfonamido group at the 2-position.		2.0510pyridines;
substituted aniline;
sulfonamide antibiotic;
sulfonamide		antiinfective agent;
dermatologic drug;
drug allergen;
environmental contaminant;
xenobiotic
sulfisomidine
Sulfisomidine: A sulfanilamide antibacterial agent.. sulfisomidine : A sulfonamide consisting of pyrimidine having methyl substituents at the 2- and 6-positions and a 4-aminobenzenesulfonamido group at the 4-position.		2.0510pyrimidines;
sulfonamide antibiotic;
sulfonamide		antiinfective agent
sulfisoxazole
Sulfisoxazole: A short-acting sulfonamide antibacterial with activity against a wide range of gram- negative and gram-positive organisms.. sulfisoxazole : A sulfonamide antibacterial with an oxazole substituent. It has antibiotic activity against a wide range of gram-negative and gram-positive organisms.		2.0510isoxazoles;
sulfonamide antibiotic;
sulfonamide		antibacterial drug;
drug allergen
tolnaftate
[no description available]		2.0510monothiocarbamic esterantifungal drug
hydrocortisone acetate
hydrocortisone acetate: RN given refers to cpd without isomeric designation		2.0510cortisol ester;
tertiary alpha-hydroxy ketone
cortisone acetate
Cortisone Acetate: The acetate ester of cortisone that is used mainly for replacement therapy in adrenocortical insufficiency and in the treatment of many allergic and inflammatory disorders.		2.0510corticosteroid hormone
corticosterone
[no description available]		2.051011beta-hydroxy steroid;
20-oxo steroid;
21-hydroxy steroid;
3-oxo-Delta(4) steroid;
C21-steroid;
glucocorticoid;
primary alpha-hydroxy ketone		human metabolite;
mouse metabolite
prednisolone
Prednisolone: A glucocorticoid with the general properties of the corticosteroids. It is the drug of choice for all conditions in which routine systemic corticosteroid therapy is indicated, except adrenal deficiency states.. prednisolone : A glucocorticoid that is prednisone in which the oxo group at position 11 has been reduced to the corresponding beta-hydroxy group. It is a drug metabolite of prednisone.		2.051011beta-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
Spironolactone: A potassium sparing diuretic that acts by antagonism of aldosterone in the distal renal tubules. It is used mainly in the treatment of refractory edema in patients with congestive heart failure, nephrotic syndrome, or hepatic cirrhosis. Its effects on the endocrine system are utilized in the treatments of hirsutism and acne but they can lead to adverse effects. (From Martindale, The Extra Pharmacopoeia, 30th ed, p827). spironolactone : A steroid lactone that is 17alpha-pregn-4-ene-21,17-carbolactone substituted by an oxo group at position 3 and an alpha-acetylsulfanyl group at position 7.		2.05103-oxo-Delta(4) steroid;
oxaspiro compound;
steroid lactone;
thioester		aldosterone antagonist;
antihypertensive agent;
diuretic;
environmental contaminant;
xenobiotic
prednisolone acetate
prednisolone acetate: RN given refers to cpd with locant for acetate group in position 21 & (11 beta)-isomer		2.0510corticosteroid hormone
cyclobarbital
cyclobarbital: was heading 1977-94 (see under BARBITURATES 1977-90); CYCLOBARBITONE, HEXEMAL, & TETRAHYDROPHENOBARBITAL were see CYCLOBARBITAL 1977-94; use BARBITURATES to search CYCLOBARBITAL 1977-94; short to intermediate duration barbiturate used as hypnotic and sedative		2.0510barbiturates
allobarbital
allobarbital: was heading 1976-94 (see under BARBITURATES 1976-90); ALLOBARBITONE, DIALLYLBARBITAL, DIALLYLBARBITURIC ACID, & DIALLYLMAL were see ALLOBARBITAL 1976-94; use BARBITURATES to search ALLOBARBITAL 1976-94; a barbiturate derivative with effects of intermediate duration; at lower doses, it is used as a sedative; at higher doses, it displays hypnotic effects		2.0510barbiturates
paramethasone
Paramethasone: A glucocorticoid with the general properties of corticosteroids. It has been used by mouth in the treatment of all conditions in which corticosteroid therapy is indicated except adrenal-deficiency states for which its lack of sodium-retaining properties makes it less suitable than HYDROCORTISONE with supplementary FLUDROCORTISONE. (From Martindale, The Extra Pharmacopoeia, 30th ed, p737)		2.0510fluorinated steroid
carbon tetrachloride
Carbon Tetrachloride: A solvent for oils, fats, lacquers, varnishes, rubber waxes, and resins, and a starting material in the manufacturing of organic compounds. Poisoning by inhalation, ingestion or skin absorption is possible and may be fatal. (Merck Index, 11th ed). tetrachloromethane : A chlorocarbon that is methane in which all the hydrogens have been replaced by chloro groups.		2.0510chlorocarbon;
chloromethanes		hepatotoxic agent;
refrigerant
phenylethyl alcohol
Phenylethyl Alcohol: An antimicrobial, antiseptic, and disinfectant that is used also as an aromatic essence and preservative in pharmaceutics and perfumery.. 2-phenylethanol : A primary alcohol that is ethanol substituted by a phenyl group at position 2.		2.4620benzenes;
primary alcohol		Aspergillus metabolite;
fragrance;
plant growth retardant;
plant metabolite;
Saccharomyces cerevisiae metabolite
4-nitrobenzoic acid
4-nitrobenzoic acid: RN given refers to parent cpd. 4-nitrobenzoic acid : A nitrobenzoic acid having the nitro group at the 4-position.		2.0510nitrobenzoic acid
aniline
[no description available]		2.0510anilines;
primary arylamine
chloroform
Chloroform: A commonly used laboratory solvent. It was previously used as an anesthetic, but was banned from use in the U.S. due to its suspected carcinogenicity.. chloroform : A one-carbon compound that is methane in which three of the hydrogens are replaced by chlorines.		2.0510chloromethanes;
one-carbon compound		carcinogenic agent;
central nervous system drug;
inhalation anaesthetic;
non-polar solvent;
refrigerant
fluocinolone acetonide
Fluocinolone Acetonide: A glucocorticoid derivative used topically in the treatment of various skin disorders. It is usually employed as a cream, gel, lotion, or ointment. It has also been used topically in the treatment of inflammatory eye, ear, and nose disorders. (From Martindale, The Extra Pharmacopoeia, 30th ed, p732). fluocinolone acetonide : A fluorinated steroid that is flunisolide in which the hydrogen at position 9 is replaced by fluorine. A corticosteroid with glucocorticoid activity, it is used (both as the anhydrous form and as the dihydrate) in creams, gels and ointments for the treatment of various skin disorders.		2.051011beta-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]		2.0510acetophenones
n-pentanol
n-pentanol: RN given refers to parent cpd. pentan-1-ol : A short-chain primary fatty alcohol that is pentane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It has been isolated from Melicope ptelefolia.		5.08120pentanol;
short-chain primary fatty alcohol		human metabolite;
plant metabolite
acetonitrile
acetonitrile: RN given refers to unlabeled cpd. acetonitrile : A nitrile that is hydrogen cyanide in which the hydrogen has been replaced by a methyl group.		2.0510aliphatic nitrile;
volatile organic compound		EC 3.5.1.4 (amidase) inhibitor;
NMR chemical shift reference compound;
polar aprotic solvent
tert-butyl alcohol
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.. tert-butanol : A tertiary alcohol alcohol that is isobutane substituted by a hydroxy group at position 2.		2.0510tertiary alcoholhuman xenobiotic metabolite
tert-amyl alcohol
2-methylbutan-2-ol : A tertiary alcohol that is propan-1-ol in which both of the hydrogens at position 1 have been replaced by methyl groups.		2.0510aliphatic alcohol;
tertiary alcohol		protic solvent
triamcinolone acetonide
Triamcinolone Acetonide: An esterified form of TRIAMCINOLONE. It is an anti-inflammatory glucocorticoid used topically in the treatment of various skin disorders. Intralesional, intramuscular, and intra-articular injections are also administered under certain conditions.. triamcinolone acetonide : A synthetic glucocorticoid that is the 16,17-acetonide of triamcinolone. Used to treat various skin infections.		2.051011beta-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
isobutyl alcohol
isobutyl alcohol: RN given refers to parent cpd		3.0240alkyl alcohol;
primary alcohol		Saccharomyces cerevisiae metabolite
2-butanol
2-butanol: RN given is for parent cpd without isomeric designation. butan-2-ol : A secondary alcohol that is butane substituted by a hydroxy group at position 2.		2.0510secondary alcohol
p-tert-amylphenol
p-tert-amylphenol: RN given refers to parent cpd		2.0510alkylbenzene
dehydrocholic acid
Dehydrocholic Acid: A semisynthetic bile acid made from cholic acid. It is used as a cholagogue, hydrocholeretic, diuretic, and as a diagnostic aid.. 3,7,12-trioxo-5beta-cholanic acid : An oxo-5beta-cholanic acid in which three oxo substituents are located at positions 3, 7 and 12 on the cholanic acid skeleton.		2.051012-oxo steroid;
3-oxo-5beta-steroid;
7-oxo steroid;
oxo-5beta-cholanic acid		gastrointestinal drug
carbazole
carbazole: structure in first source		2.0510carbazole
quinoline
[no description available]		2.0510azaarene;
mancude organic heterobicyclic parent;
ortho-fused heteroarene;
quinolines
xanthenes
Xanthenes: Compounds with three aromatic rings in linear arrangement with an OXYGEN in the center ring.		2.0510xanthene
phenothiazine
10H-phenothiazine : The 10H-tautomer of phenothiazine.		2.0510phenothiazineferroptosis inhibitor;
plant metabolite;
radical scavenger
thianthrene
thianthrene: in its electron deficient state, effects formation of high-energy phosphate bonds in process of oxidative phosphorylation; structure. thianthrene : The organosulfur heterocyclic compound that is the parent compound of the thianthrenes, a tricyclic structure comprising two benzene rings fused to the b and e sides of 1,4-dithin.		2.0510mancude organic heterotricyclic parent;
organosulfur heterocyclic compound;
thianthrenes
benzidine
benzidine: RN given refers to parent cpd. benzidine : A member of the class of biphenyls that is 1,1'-biphenyl in which the hydrogen at the para-position of each phenyl group has been replaced by an amino group.		2.0510biphenyls;
substituted aniline		carcinogenic agent
methyl benzoate
methyl benzoate : A benzoate ester obtained by condensation of benzoic acid and methanol.		2.0510benzoate ester;
methyl ester		insect attractant;
metabolite
ethyl benzoate
ethyl benzoate : A benzoate ester obtained by condensation of benzoic acid and ethanol. It is a volatile oil component found in ripe kiwifruit, cranberry juice, and palm kernel oil.		2.0510benzoate ester;
ethyl ester		flavouring agent;
fragrance;
volatile oil component
butylparaben
[no description available]		2.0510organic molecular entity
benzothiophene
[no description available]		2.05101-benzothiophenes;
benzothiophene
benzothiazole
benzothiazole: structure. benzothiazole : An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.		2.0510benzothiazolesenvironmental contaminant;
plant metabolite;
xenobiotic
2-methylbutanal
2-methylbutanal: structure in first source. 2-methylbutanal : A methylbutanal in which the methyl substituent is at position 2.		2.07102-methyl-branched fatty aldehyde;
methylbutanal		plant metabolite;
Saccharomyces cerevisiae metabolite;
volatile oil component
cyclopentanol
[no description available]		2.0510cyclopentanols
butylphen
butylphen: irritant; structure. 4-tert-butylphenol : A member of the class of phenols that is phenol substituted with a tert-butyl group at position 4.		2.0510phenolsallergen
acetophenone
acetophenone : A methyl ketone that is acetone in which one of the methyl groups has been replaced by a phenyl group.		2.0510acetophenonesanimal metabolite;
photosensitizing agent;
xenobiotic
nitrobenzene
nitrobenzene : A nitroarene consisting of benzene carrying a single nitro substituent. An industrial chemical used widely in the production of aniline.		2.0510nitroarene;
nitrobenzenes
4-isopropylphenol
[no description available]		2.0510phenolsflavouring agent
4-hydroxyacetophenone
4-hydroxyacetophenone: promotes secretion of bile & bile salts, which promotes griseofulvin absorption in the duodenum. 4'-hydroxyacetophenone : A monohydroxyacetophenone carrying a hydroxy substituent at position 4'.		2.0510monohydroxyacetophenonefungal metabolite;
mouse metabolite;
plant metabolite
4-chloronitrobenzene
[no description available]		2.0510C-nitro compound
4-nitroaniline
[no description available]		2.0510nitroanilinebacterial xenobiotic metabolite
ethylbenzene
[no description available]		2.0510alkylbenzene
benzyl chloride
benzyl chloride: RN given refers to unlabeled cpd. chlorophenylmethane : A chlorohydrocarbon that is phenylmethane substituted by a chloro group at unspecified position.. benzyl chloride : A member of the class of benzyl chlorides that is toluene substituted on the alpha-carbon with chlorine.		2.0510benzyl chlorides
benzonitrile
benzonitrile : A nitrile that is hydrogen cyanide in which the hydrogen has been replaced by a phenyl group.		2.0510benzenes;
nitrile
methylaniline
methylaniline: RN given refers to parent cpd. methylaniline : A substituted aniline carrying one or more methyl groups at unspecified positions.		2.0510methylaniline;
phenylalkylamine;
secondary amine
anisole
anisole : A monomethoxybenzene that is benzene substituted by a methoxy group.		2.0510monomethoxybenzeneplant metabolite
phenetole
phenetole : An aromatic ether in which the ether oxygen is bonded to an ethyl and a phenyl group.		2.0510aromatic ether
1,4-dibromobenzene
[no description available]		2.0510dibromobenzene
4-bromophenol
4-bromophenol : A bromophenol containing only hydroxy and bromo substituents that are para to one another.		2.0510bromophenolhuman urinary metabolite;
human xenobiotic metabolite;
marine metabolite;
mouse metabolite;
persistent organic pollutant;
rat metabolite
4-xylene
p-xylene : A xylene with methyl groups at positions 1 and 4.		2.0510xylene
isobutylmethylcarbinol
isobutylmethylcarbinol: RN given refers to cpd without isomeric designation		2.0510
3-chlorophenol
3-chlorophenol : A monochlorophenol carrying the chloro substituent at position 3.		2.0510monochlorophenol
bromobenzene
[no description available]		2.0510bromoarene;
bromobenzenes;
volatile organic compound		hepatotoxic agent;
mouse metabolite;
non-polar solvent
cyclohexanol
Cyclohexanols: Monohydroxy derivatives of cyclohexanes that contain the general formula R-C6H11O. They have a camphorlike odor and are used in making soaps, insecticides, germicides, dry cleaning, and plasticizers.. cyclohexanols : An alcohol in which one or more hydroxy groups are attached to a cyclohexane skeleton.		2.0510cyclohexanols;
secondary alcohol		solvent
methyl cellosolve
methyl cellosolve: widely used industrial solvent for resins, lacquers, dyes & inks; may cause anemia macrocytosis, appearance of young granulocytes in blood; RN given refers to parent cpd		2.0510glycol etherprotic solvent;
solvent
diethylamine
[no description available]		2.0510secondary aliphatic amine
tetrahydrofuran
oxolane : A cyclic ether that is butane in which one hydrogen from each methyl group is substituted by an oxygen.		2.0510cyclic ether;
oxolanes;
saturated organic heteromonocyclic parent;
volatile organic compound		polar aprotic solvent
1,4-butanediol
butane-1,4-diol : A butanediol that is butane in which one hydrogen of each of the methyl groups is substituted by a hydroxy group. A colourless, water-miscible, viscous liquid at room temperature (m.p. 16degreeC) with a high boiling point (230degreeC), it is mainly used for the production of other organic chemicals, particularly the solvent oxolane (also known as tetrahydrofuran or THF).		2.0510butanediol;
glycol		neurotoxin;
prodrug;
protic solvent
1-hexanol
1-hexanol: RN given refers to parent cpd. hexanol : A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of six carbon atoms.. hexan-1-ol : A primary alcohol that is hexane substituted by a hydroxy group at position 1.		2.0510hexanol;
primary alcohol		alarm pheromone;
antibacterial agent;
fragrance;
plant metabolite
1,5-pentanediol
[no description available]		2.0510primary alcohol
heptanol
Heptanol: A colorless liquid with a fragrant odor. It is used as an intermediate, solvent and in cosmetics.. heptanol : A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of seven carbon atoms.. heptan-1-ol : A primary alcohol that is heptane substituted by a hydroxy group at position 1. It has been isolated from Capillipedium parviflorum.		2.0510heptanol;
primary alcohol		flavouring agent;
fragrance;
gap junctional intercellular communication inhibitor;
plant metabolite
mephobarbital
Mephobarbital: A barbiturate that is metabolized to PHENOBARBITAL. It has been used for similar purposes, especially in EPILEPSY, but there is no evidence mephobarbital offers any advantage over PHENOBARBITAL.. mephobarbital : A member of the class of barbiturates, the structure of which is that of barbituric acid substituted at N-1 by a methyl group and at C-5 by ethyl and phenyl groups.		2.0510barbituratesanticonvulsant
ethyl-p-hydroxybenzoate
ethyl-p-hydroxybenzoate: structure		2.0510ethyl ester;
paraben		antifungal agent;
antimicrobial food preservative;
phytoestrogen;
plant metabolite
p-cresyl acetate
[no description available]		2.0510benzoate ester;
phenols
3-hydroxyanisole
3-hydroxyanisole: structure in first source. 3-methoxyphenol : A member of the class of phenols that is phenol having a methoxy-substituent at the 3-position.		2.0510monomethoxybenzene;
phenols
mequinol
mequinol: depigmenting agent; RN given refers to parent cpd		2.0510methoxybenzenes;
phenols		metabolite
phenanthridine
phenanthridine : An azaarene that is the 9-aza derivative of phenanthrene. The parent of the class of phenanthridines.		2.0510azaarene;
mancude organic heterotricyclic parent;
phenanthridines;
polycyclic heteroarene
acridines
Acridines: Compounds that include the structure of acridine.. acridine : A polycyclic heteroarene that is anthracene in which one of the central CH groups is replaced by a nitrogen atom.		2.0510acridines;
mancude organic heterotricyclic parent;
polycyclic heteroarene		genotoxin
carbutamide
Carbutamide: A sulfonylurea antidiabetic agent with similar actions and uses to CHLORPROPAMIDE. (From Martindale, The Extra Pharmacopoeia, 30th ed, p277)		2.0510benzenes;
sulfonamide
4-fluorophenol
4-fluorophenol: structure given in first source. 4-fluorophenol : A fluorophenol that is phenol in which the hydrogen para- to the hydroxy group has been replaced by a fluorine.		2.0510fluorophenol;
monofluorobenzenes
3-fluorophenol
3-fluorophenol: structure in first source		2.0510
betamethasone
Betamethasone: A glucocorticoid given orally, parenterally, by local injection, by inhalation, or applied topically in the management of various disorders in which corticosteroids are indicated. Its lack of mineralocorticoid properties makes betamethasone particularly suitable for treating cerebral edema and congenital adrenal hyperplasia. (From Martindale, The Extra Pharmacopoeia, 30th ed, p724)		2.051011beta-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
fluorobenzenes
Fluorobenzenes: Derivatives of BENZENE that contain FLUORINE.. monofluorobenzene : The simplest member of the class of monofluorobenzenes that is benzene carrying a single fluoro substituent.. fluorobenzenes : Any fluoroarene that is a benzene or a substituted benzene carrying at least one fluoro group.		2.0510monofluorobenzenesNMR chemical shift reference compound
3,3-dimethyl-2-butanol
[no description available]		2.0510
chenodeoxycholic acid
Chenodeoxycholic Acid: A bile acid, usually conjugated with either glycine or taurine. It acts as a detergent to solubilize fats for intestinal absorption and is reabsorbed by the small intestine. It is used as cholagogue, a choleretic laxative, and to prevent or dissolve gallstones.. chenodeoxycholic acid : A dihydroxy-5beta-cholanic acid that is (5beta)-cholan-24-oic acid substituted by hydroxy groups at positions 3 and 7 respectively.. chenodeoxycholate : Conjugate base of chenodeoxycholic acid; major species at pH 7.3.		2.0510bile acid;
C24-steroid;
dihydroxy-5beta-cholanic acid		human metabolite;
mouse metabolite
phloroglucinol dimethyl ether
phloroglucinol dimethyl ether: structure		2.0510methoxybenzenes;
phenols
1,3-propanediol
propane-1,3-diol : The simplest member of the class of propane-1,3-diols, consisting of propane in which one hydrogen from each methyl group is substituted by a hydroxy group. A colourless, viscous, water-miscible liquid with a high (210degreeC) boiling point, it is used in the synthesis of certain polymers and as a solvent and antifreeze.		2.0510propane-1,3-diolsmetabolite;
protic solvent
phenylacetylene
phenylacetylene: can polymerize into DENDRIMERS		2.0510benzenes
4-iodophenol
[no description available]		2.0510iodophenol
isovalerylaldehyde
isovalerylaldehyde: structure in Merck Index, 9th ed, #5093. 3-methylbutanal : A methylbutanal that is butanal substituted by a methyl group at position 3. It occurs as a volatile constituent in olives.		2.0710methylbutanalflavouring agent;
plant metabolite;
Saccharomyces cerevisiae metabolite;
volatile oil component
3-bromophenol
[no description available]		2.0510
3,5-dichlorophenol
3,5-dichlorophenol : A dichlorophenol in which the two chloro substituents are located at positions 3 and 5.		2.0510dichlorophenol
iodobenzene
iodobenzene: RN given refers to unlabeled parent cpd		2.0510
3-isopropylphenol
3-isopropylphenol: RN given refers to parent cpd		2.0510
3-ethylphenol
[no description available]		2.0510phenols
4-Ethoxyphenol
[no description available]		2.0510aromatic ether;
phenols
2-hexanol
hexan-2-ol : A hexanol in which the hydroxy group is at position 2.		2.0510hexanol;
secondary alcohol		human metabolite;
plant metabolite;
semiochemical
hexamethylene glycol
hexane-1,6-diol : A diol that is hexane substituted by hydroxy groups at positions 1 and 6.		2.0510diol;
primary alcohol
4-propylphenol
4-propylphenol: structure given in first source		2.0510alkylbenzene
4-nitrophenyl acetate
[no description available]		2.0510C-nitro compound;
phenyl acetates
4-n-Butylphenol
[no description available]		2.0510phenols
sulfamethomidine
sulfamethomidine: structure given in first source		2.0510organic molecular entity
2-octanol
2-octanol: RN given refers to cpd without isomeric designation. octan-2-ol : An octanol carrying the hydroxy group at position 2.		2.0510octanol;
secondary alcohol		plant metabolite;
volatile oil component
hydrocortisone-17-butyrate
cortisol 17-butyrate : Cortisol esterified with butyric acid at the 17-hydroxy group.		2.0510butyrate ester;
cortisol ester;
primary alpha-hydroxy ketone		dermatologic drug;
drug allergen
4-n-Pentylphenol
[no description available]		2.0510phenols
4-ethylphenol
4-ethylphenol: RN given refers to parent cpd. 4-ethylphenol : A member of the class of phenols carrying an ethyl substituent at position 4.		2.0510phenolsfungal xenobiotic metabolite
4-heptanone
4-heptanone: marker in diabetes mellitus urine. 4-heptanone : A dialkyl ketone that is heptane in which the two methylene protons at position 4 have been replaced by an oxo group.		2.1710dialkyl ketonebiomarker;
human urinary metabolite;
human xenobiotic metabolite;
rat metabolite
isopentyl alcohol
isopentyl alcohol: RN given refers to unlabeled parent cpd. isoamylol : An primary alcohol that is butan-1-ol in which a hydrogen at position 3 has been replaced by a methyl group.		3.2150alkyl alcohol;
primary alcohol;
volatile organic compound		antifungal agent;
Saccharomyces cerevisiae metabolite;
xenobiotic metabolite
triamcinolone
Triamcinolone: A glucocorticoid given, as the free alcohol or in esterified form, orally, intramuscularly, by local injection, by inhalation, or applied topically in the management of various disorders in which corticosteroids are indicated. (From Martindale, The Extra Pharmacopoeia, 30th ed, p739). triamcinolone : A C21-steroid hormone that is 1,4-pregnadiene-3,20-dione carrying four hydroxy substituents at positions 11beta, 16alpha, 17alpha and 21 as well as a fluoro substituent at position 9. Used in the form of its 16,17-acetonide to treat various skin infections.		2.051011beta-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
Ursodeoxycholic Acid: An epimer of chenodeoxycholic acid. It is a mammalian bile acid found first in the bear and is apparently either a precursor or a product of chenodeoxycholate. Its administration changes the composition of bile and may dissolve gallstones. It is used as a cholagogue and choleretic.. ursodeoxycholic acid : A bile acid found in the bile of bears (Ursidae) as a conjugate with taurine. Used therapeutically, it prevents the synthesis and absorption of cholesterol and can lead to the dissolution of gallstones.. ursodeoxycholate : A bile acid anion that is the conjugate base of ursodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.		2.0510bile acid;
C24-steroid;
dihydroxy-5beta-cholanic acid		human metabolite;
mouse metabolite
progabide
progabide: GABA agonist; structure		2.0510diarylmethane
1-n-butylimidazole
[no description available]		2.0510
phenoxazine
phenoxazine: RN given refers to 10H-phenoxazine. 10H-phenoxazine : A member of the class of phenoxazines that is morpholine which is ortho-fused to two benzene rings at positions 2-3 and 5-6.		2.0510phenoxazineferroptosis inhibitor;
radical scavenger
cresatin
[no description available]		2.0510benzoate ester;
phenols
3-propylphenol
3-propylphenol: insect bait; RN from File CHEMID		2.0510
cyclobutanol
cyclobutanol: structure in first source		2.0510
1-benzylimidazole
1-benzylimidazole: inhibits human thromboxane synthetase		2.0510
triflumizol
triflumizol: structure given in first source. triflumizole : A carboxamidine resulting from the formal condensation of the amino group of 4-chloro-2-(trifluoromethyl)aniline with the oxygen of the acetyl group of N-(propoxyacetyl)imidazole. A sterol demethylation inhibitor, it is used as a fungicide for the control of powdery mildew, scab and other diseases on a variety of crops.		2.0510
1-adamantaneacetic acid
[no description available]		2.0510
cholic acid
Cholic Acid: A major primary bile acid produced in the liver and usually conjugated with glycine or taurine. It facilitates fat absorption and cholesterol excretion.. cholic acid : A bile acid that is 5beta-cholan-24-oic acid bearing three alpha-hydroxy substituents at position 3, 7 and 12.		2.051012alpha-hydroxy steroid;
3alpha-hydroxy steroid;
7alpha-hydroxy steroid;
bile acid;
C24-steroid;
trihydroxy-5beta-cholanic acid		human metabolite;
mouse metabolite
cortisone
[no description available]		2.051011-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
griseofulvin
Griseofulvin: An antifungal agent used in the treatment of TINEA infections.. griseofulvin : An oxaspiro compound produced by Penicillium griseofulvum. It is used by mouth as an antifungal drug for infections involving the scalp, hair, nails and skin that do not respond to topical treatment.		2.05101-benzofurans;
antibiotic antifungal drug;
benzofuran antifungal drug;
organochlorine compound;
oxaspiro compound		antibacterial agent;
Penicillium metabolite
farnesol
Farnesol: A colorless liquid extracted from oils of plants such as citronella, neroli, cyclamen, and tuberose. It is an intermediate step in the biological synthesis of cholesterol from mevalonic acid in vertebrates. It has a delicate odor and is used in perfumery. (From McGraw-Hill Dictionary of Scientific and Technical Terms, 5th ed). (2-trans,6-trans)-farnesol : The (2-trans,6-trans)-stereoisomer of farnesol.. farnesol : A farnesane sesquiterpenoid that is dodeca-2,6,10-triene substituted by methyl groups at positions 3, 7 and 11 and a hydroxy group at position 1.		2.0710farnesolplant metabolite
zopiclone
2,3-hexanediol: an aggregation pheromone of cerambycid beetles		2.0710
3-coumaric acid
3-coumaric acid: RN given refers to cpd without isomeric designation in Chemline. trans-3-coumaric acid : A 3-coumaric acid that is phenol substituted with trans-2-propenoic acid at position C-3.. 3-coumaric acid : A monohydroxycinnamic acid in which the hydroxy substituent is located at C-3 of the phenyl ring.		2.05103-coumaric acid
trans-4-coumaric acid
hydroxycinnamic acid : Any member of the class of cinnamic acids carrying one or more hydroxy substituents.. trans-4-coumaric acid : The trans-isomer of 4-coumaric acid.. 4-coumaric acid : A coumaric acid in which the hydroxy substituent is located at C-4 of the phenyl ring.		2.05104-coumaric acidfood component;
mouse metabolite;
plant metabolite
cinnarizine
Cinnarizine: A piperazine derivative having histamine H1-receptor and calcium-channel blocking activity with vasodilating and antiemetic properties but it induces PARKINSONIAN DISORDERS.		2.0510diarylmethane;
N-alkylpiperazine;
olefinic compound		anti-allergic agent;
antiemetic;
calcium channel blocker;
geroprotector;
H1-receptor antagonist;
histamine antagonist;
muscarinic antagonist
thiopental
Thiopental: A barbiturate that is administered intravenously for the induction of general anesthesia or for the production of complete anesthesia of short duration.. thiopental : A barbiturate, the structure of which is that of 2-thiobarbituric acid substituted at C-5 by ethyl and sec-pentyl groups.		2.0510barbituratesanticonvulsant;
drug allergen;
environmental contaminant;
intravenous anaesthetic;
sedative;
xenobiotic
dinoprostone
prostaglandin E2 : Prostaglandin F2alpha in which the hydroxy group at position 9 has been oxidised to the corresponding ketone. Prostaglandin E2 is the most common and most biologically potent of mammalian prostaglandins.		2.0510prostaglandins Ehuman metabolite;
mouse metabolite;
oxytocic
epoprostenol
[no description available]		2.0510prostaglandins Imouse metabolite
aldicarb
Aldicarb: Carbamate derivative used as an insecticide, acaricide, and nematocide.. aldicarb : The oxime carbamate resulting from the addition of 2-methyl-2-(methylsulfanyl)propanaldoxime to methyl isocyanate. A member of the class of oxime carbamate insecticides, aldicarb is a mixture of E and Z isomers; it is not known which isomer is more active.		2.1710
dextrothyroxine
[no description available]		2.1710
3-hydroxyhexan-2-one
3-hydroxyhexan-2-one: an aggregation pheromone		2.2110
ConditionIndicatedRelationship StrengthStudiesTrials
Alcoholic Intoxication
An acute brain syndrome which results from the excessive ingestion of ETHANOL or ALCOHOLIC BEVERAGES.		02.1510
Allergic Contact Dermatitis
[description not available]		02.9710
Dermatitis, Contact, Phototoxic
[description not available]		02.9710
Injuries, Eye
[description not available]		02.9710
Eye Injuries
Damage or trauma inflicted to the eye by external means. The concept includes both surface injuries and intraocular injuries.		02.9710
Dermatitis, Allergic Contact
A contact dermatitis due to allergic sensitization to various substances. These substances subsequently produce inflammatory reactions in the skin of those who have acquired hypersensitivity to them as a result of prior exposure.		02.9710