Compounds > pentachloroethane
Page last updated: 2024-12-05

pentachloroethane

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

Cross-References

ID SourceID
PubMed CID6419
CHEMBL ID350040
CHEBI ID76287
SCHEMBL ID4728
MeSH IDM0065773

Synonyms (62)

Synonym
AKOS015848786
ethane, pentachloro-
76-01-7
inchi=1/c2hcl5/c3-1(4)2(5,6)7/h1
ethane, 1,1,1,2,2-pentachloro-
pentachloroethane ,
1,1,1,2,2-pentachloroethane
pentachloraethan [german]
rcra waste no. u184
pentachloorethaan [dutch]
pentacloroetano [italian]
pentalin
ccris 494
epa pesticide chemical code 598300
nci-c53894
rcra waste number u184
caswell no. 639b
einecs 200-925-1
hsdb 2034
un1669
brn 1736845
ethane pentachloride
pentachlorethane [french]
pentachloroethane, analytical standard
pentachloroethane, 95%
FT-0654200
chebi:76287 ,
1,1,1,2,2-pentachloro-ethane
CHEMBL350040
P0031
1,1,1,2,2-pentakis(chloranyl)ethane
A838584
NCGC00248935-01
C19496
NCGC00258693-01
cas-76-01-7
tox21_201141
dtxcid901104
dtxsid7021104 ,
STL280308
unii-qoj9th7ldl
pentacloroetano
pentachloorethaan
pentachlorethane
4-01-00-00147 (beilstein handbook reference)
pentachloroethane [un1669] [poison]
qoj9th7ldl ,
pentachloraethan
pentachloroethane [iarc]
pentachloroethane [mi]
SCHEMBL4728
cl3cchcl2
ccl3chcl2
chcl2ccl3
pentaline
1,1,1,2,2-pentachloroethane #
BNIXVQGCZULYKV-UHFFFAOYSA-N
un 1669
mfcd00000846
pentachloroethane, pestanal(r), analytical standard
pentachloroethane 2000 microg/ml in methanol
Q4348652
[information is derived through text-mining from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Roles (1)

RoleDescription
non-polar solventnull
[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
chloroethanesA chloroalkane that is ethane in which one or more of the hydrogens is replaced by chlorine.
[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]

Protein Targets (1)

Potency Measurements

ProteinTaxonomyMeasurementAverage (µ)Min (ref.)Avg (ref.)Max (ref.)Bioassay(s)
RAR-related orphan receptor gammaMus musculus (house mouse)Potency21.24950.006038.004119,952.5996AID1159523
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023]

Bioassays (4)

Assay IDTitleYearJournalArticle
AID19825Partition coefficient (logP)1995Journal of medicinal chemistry, Feb-17, Volume: 38, Issue:4
Molecular similarity matrices and quantitative structure-activity relationships: a case study with methodological implications.
AID603957Octanol-water partition coefficient, log P of the compound2008European journal of medicinal chemistry, Apr, Volume: 43, Issue:4
QSPR modeling of octanol/water partition coefficient for vitamins by optimal descriptors calculated with SMILES.
AID37563Aneuploidy activity was determined; - indicates negative induction of aneuploidy in Aspergillus nidulans1995Journal of medicinal chemistry, Feb-17, Volume: 38, Issue:4
Molecular similarity matrices and quantitative structure-activity relationships: a case study with methodological implications.
AID433903Hepatotoxicity in mouse assessed as carcinogenic potency2009European journal of medicinal chemistry, Sep, Volume: 44, Issue:9
Development of QSAR models for predicting hepatocarcinogenic toxicity of chemicals.
[information is prepared from bioassay data collected from National Library of Medicine (NLM), extracted Dec-2023]

Research

Studies (25)

TimeframeStudies, This Drug (%)All Drugs %
pre-19906 (24.00)18.7374
1990's11 (44.00)18.2507
2000's7 (28.00)29.6817
2010's1 (4.00)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: 30.73

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 moderate demand-to-supply ratio for research on this compound.

MetricThis Compound (vs All)
Research Demand Index30.73 (24.57)
Research Supply Index3.30 (2.92)
Research Growth Index4.36 (4.65)
Search Engine Demand Index39.34 (26.88)
Search Engine Supply Index2.00 (0.95)

This Compound (30.73)

All Compounds (24.57)

Study Types

Publication TypeThis drug (%)All Drugs (%)
Trials0 (0.00%)5.53%
Reviews0 (0.00%)6.00%
Case Studies0 (0.00%)4.05%
Observational0 (0.00%)0.25%
Other26 (100.00%)84.16%
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023]
SubstanceRelationship StrengthStudiesTrialsClassesRoles
ethylene dichloride
ethylene dichloride: RN given refers to 1,2-isomer; structure given in first source. 1,2-dichloroethane : A member of the class of chloroethanes substituted by two chloro groups at positions 1 and 2.		2.4120chloroethaneshepatotoxic agent;
mutagen;
non-polar solvent
1,2,4-trichlorobenzene
1,2,4-trichlorobenzene : A trichlorobenzene with chloro substituents at positions 1, 2 and 4.		2.4820trichlorobenzene
benzene
[no description available]		2.0410aromatic annulene;
benzenes;
volatile organic compound		carcinogenic agent;
environmental contaminant;
non-polar solvent
chlordecone
[no description available]		2.0510cyclic ketone;
organochlorine compound		insecticide;
persistent organic pollutant
octane
Octanes: Eight-carbon saturated hydrocarbon group of the methane series. Include isomers and derivatives.. octane : A straight chain alkane composed of 8 carbon atoms.		2.0410alkanexenobiotic
naphthalene
[no description available]		2.4820naphthalenes;
ortho-fused bicyclic arene		apoptosis inhibitor;
carcinogenic agent;
environmental contaminant;
mouse metabolite;
plant metabolite;
volatile oil component
niacinamide
nicotinamide : A pyridinecarboxamide that is pyridine in which the hydrogen at position 3 is replaced by a carboxamide group.		2.0410pyridine alkaloid;
pyridinecarboxamide;
vitamin B3		anti-inflammatory agent;
antioxidant;
cofactor;
EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor;
EC 3.5.1.98 (histone deacetylase) inhibitor;
Escherichia coli metabolite;
geroprotector;
human urinary metabolite;
metabolite;
mouse metabolite;
neuroprotective agent;
Saccharomyces cerevisiae metabolite;
Sir2 inhibitor
orotic acid
Orotic Acid: An intermediate product in PYRIMIDINE synthesis which plays a role in chemical conversions between DIHYDROFOLATE and TETRAHYDROFOLATE.. orotic acid : A pyrimidinemonocarboxylic acid that is uracil bearing a carboxy substituent at position C-6.		2.0410pyrimidinemonocarboxylic acidEscherichia coli metabolite;
metabolite;
mouse metabolite
4-aminobenzoic acid
4-Aminobenzoic Acid: An aminobenzoic acid isomer that combines with pteridine and GLUTAMIC ACID to form FOLIC ACID. The fact that 4-aminobenzoic acid absorbs light throughout the UVB range has also resulted in its use as an ingredient in SUNSCREENS.. 4-ammoniobenzoate : A zwitterion obtained by transfer of a proton from the carboxy to the amino group of 4-aminobenzoic acid.. 4-aminobenzoic acid : An aminobenzoic acid in which the amino group is para to the carboxy group.		2.0410aminobenzoic acid;
aromatic amino-acid zwitterion		allergen;
Escherichia coli metabolite;
plant metabolite
phenanthrene
phenanthrene : A polycyclic aromatic hydrocarbon composed of three fused benzene rings which takes its name from the two terms 'phenyl' and 'anthracene.'		2.0410ortho-fused polycyclic arene;
ortho-fused tricyclic hydrocarbon;
phenanthrenes		environmental contaminant;
mouse metabolite
dimethyl sulfide
dimethyl sulfide: structure. dimethyl sulfide : A methyl sulfide in which the sulfur atom is substituted by two methyl groups. It is produced naturally by some marine algae.. methyl sulfide : Any aliphatic sulfide in which at least one of the organyl groups attached to the sulfur is a methyl group.		2.0410aliphatic sulfidealgal metabolite;
bacterial xenobiotic metabolite;
EC 3.5.1.4 (amidase) inhibitor;
Escherichia coli metabolite;
marine metabolite
thiamine
thiamine(1+) : A primary alcohol that is 1,3-thiazol-3-ium substituted by (4-amino-2-methylpyrimidin-5-yl)methyl, methyl and 2-hydroxyethyl groups at positions 3, 4 and 5, respectively.		2.0410primary alcohol;
vitamin B1		Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite
toluene
methylbenzene : Any alkylbenzene that is benzene substituted with one or more methyl groups.		2.3920methylbenzene;
toluenes;
volatile organic compound		cholinergic antagonist;
fuel additive;
neurotoxin;
non-polar solvent
phenytoin
[no description available]		2.0510imidazolidine-2,4-dioneanticonvulsant;
drug allergen;
sodium channel blocker;
teratogenic agent
benzo(a)pyrene
Benzo(a)pyrene: A potent mutagen and carcinogen. It is a public health concern because of its possible effects on industrial workers, as an environmental pollutant, an as a component of tobacco smoke.. benzo[a]pyrene : An ortho- and peri-fused polycyclic arene consisting of five fused benzene rings.		2.0410ortho- and peri-fused polycyclic arenecarcinogenic agent;
mouse metabolite
dichlorodiphenyl dichloroethylene
Dichlorodiphenyl Dichloroethylene: An organochlorine pesticide, it is the ethylene metabolite of DDT.		2.0510chlorophenylethylene;
monochlorobenzenes		human xenobiotic metabolite;
persistent organic pollutant
ddt
1,1-bis(p-chlorophenyl)-2,2,2-trichloroethane: structure in first source		1.9610benzenoid aromatic compound;
chlorophenylethane;
monochlorobenzenes;
organochlorine insecticide		bridged diphenyl acaricide;
carcinogenic agent;
endocrine disruptor;
persistent organic pollutant
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.		2.04101,4-naphthoquinones;
vitamin K		angiogenesis inhibitor;
antineoplastic agent;
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor;
human urinary metabolite;
nutraceutical
4-dichlorobenzene
dichlorobenzene : Any member of the class of chlorobenzenes carrying two chloro groups at unspecified positions.. 1,4-dichlorobenzene : A dichlorobenzene carrying chloro groups at positions 1 and 4.		2.4520dichlorobenzeneinsecticide
procaine
Procaine: A local anesthetic of the ester type that has a slow onset and a short duration of action. It is mainly used for infiltration anesthesia, peripheral nerve block, and spinal block. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1016).. procaine : A benzoate ester, formally the result of esterification of 4-aminobenzoic acid with 2-diethylaminoethanol but formed experimentally by reaction of ethyl 4-aminobenzoate with 2-diethylaminoethanol.		2.0410benzoate ester;
substituted aniline;
tertiary amino compound		central nervous system depressant;
drug allergen;
local anaesthetic;
peripheral nervous system drug
sulfasalazine
Sulfasalazine: A drug that is used in the management of inflammatory bowel diseases. Its activity is generally considered to lie in its metabolic breakdown product, 5-aminosalicylic acid (see MESALAMINE) released in the colon. (From Martindale, The Extra Pharmacopoeia, 30th ed, p907). sulfasalazine : An azobenzene consisting of diphenyldiazene having a carboxy substituent at the 4-position, a hydroxy substituent at the 3-position and a 2-pyridylaminosulphonyl substituent at the 4'-position.		2.0510
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
bromoform
bromoform: structure		1.9810bromohydrocarbon;
bromomethanes
trifluralin
Trifluralin: A microtubule-disrupting pre-emergence herbicide.. trifluralin : A substituted aniline that is N,N-dipropylaniline substituted by a nitro groups at positions 2 and 6 and a trifluoromethyl group at position 4. It is an agrochemical used as a pre-emergence herbicide.		2.0510(trifluoromethyl)benzenes;
C-nitro compound;
substituted aniline		agrochemical;
environmental contaminant;
herbicide;
xenobiotic
1,2,5,6-dibenzanthracene
1,2,5,6-dibenzanthracene: RN given refers to parent cpd		2.0410ortho-fused polycyclic arenemutagen
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.		2.4120chlorocarbon;
chloromethanes		hepatotoxic agent;
refrigerant
benz(a)anthracene
benz(a)anthracene: 4 fused rings of which one is angular in contrast to the linear NAPHTHACENES. tetraphene : An angular ortho-fused polycyclic arene consisting of four fused benzene rings.		2.0410ortho-fused polycyclic arene;
tetraphenes
adenosine monophosphate
Adenosine Monophosphate: Adenine nucleotide containing one phosphate group esterified to the sugar moiety in the 2'-, 3'-, or 5'-position.		2.0410adenosine 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
phenylalanine
Phenylalanine: An essential aromatic amino acid that is a precursor of MELANIN; DOPAMINE; noradrenalin (NOREPINEPHRINE), and THYROXINE.. L-phenylalanine : The L-enantiomer of phenylalanine.. phenylalanine : An aromatic amino acid that is alanine in which one of the methyl hydrogens is substituted by a phenyl group.		1.9810amino 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
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.		2.4120chloromethanes;
one-carbon compound		carcinogenic agent;
central nervous system drug;
inhalation anaesthetic;
non-polar solvent;
refrigerant
hexachloroethane
[no description available]		8.69100chlorocarbon;
chloroethanes		carcinogenic agent;
refrigerant
1,1,1-trichloroethane
Trichloroethanes: Chlorinated ethanes which are used extensively as industrial solvents. They have been utilized in numerous home-use products including spot remover preparations and inhalant decongestant sprays. These compounds cause central nervous system and cardiovascular depression and are hepatotoxic. Include 1,1,1- and 1,1,2-isomers.. 1,1,1-trichloroethane : A member of the class of chloroethanes carrying three chloro substituents at position 1.		7.730chloroethanespolar solvent
perthane
perthane: structure		2.0510
ethane
Ethane: A two carbon alkane with the formula H3C-CH3.. ethane : An alkane comprising of two carbon atoms.		4.42220alkane;
gas molecular entity		plant metabolite;
refrigerant
bromoethane
bromoethane : A bromoalkane that is ethane carrying a bromo substituent. It is an alkylating agent used as a chemical intermediate in various organic syntheses.		1.9810bromoalkane;
bromohydrocarbon;
volatile organic compound		alkylating agent;
carcinogenic agent;
local anaesthetic;
refrigerant;
solvent
bromochloromethane
bromochloromethane: inhibitor of ruminal methane production. bromochloromethane : A halomethane that is chloromethane in which one of the hydrogens has been replaced by a bromine atom.		1.9810halomethane
ethyl chloride
Ethyl Chloride: A gas that condenses under slight pressure. Because of its low boiling point ethyl chloride sprayed on skin produces an intense cold by evaporation. Cold blocks nerve conduction. Ethyl chloride has been used in surgery but is primarily used to relieve local pain in sports medicine.. chloroethane : The simplest and least toxic member of the class of chloroethanes, that is ethane in which a single hydrogen is substituted by a chlorine. A colourless gas at room temperature and pressure (boiling point 12degreeC), it is used as a mild topical anaesthetic to numb the skin prior to ear piercing, skin biopsies, etc., and is also used in the treatment of sports injuries. It was formerly used in the production of tetraethyllead.		2.4520chloroethanesantipruritic drug;
inhalation anaesthetic;
local anaesthetic
methylene chloride
Methylene Chloride: A chlorinated hydrocarbon that has been used as an inhalation anesthetic and acts as a narcotic in high concentrations. Its primary use is as a solvent in manufacturing and food technology.. dichloromethane : A member of the class of chloromethanes that is methane in which two of the hydrogens have been replaced by chlorine. A dense, non-flammible colourless liquid at room temperature (b.p. 40degreeC, d = 1.33) which is immiscible with water, it is widely used as a solvent, a paint stripper, and for the removal of caffeine from coffee and tea.		2.4120chloromethanes;
volatile organic compound		carcinogenic agent;
polar aprotic solvent;
refrigerant
bromodichloromethane
bromodichloromethane: RN given refers to parent cpd. bromodichloromethane : A halomethane that is dichloromethane in which oneof the hydrogens has been replaced by a bromine atom. It occurs as a contaminant in drinking water.		2.4120halomethaneenvironmental contaminant;
reagent
1,1-dichloroethane
[no description available]		1.9810organochlorine compound
vinylidene chloride
vinylidene chloride: potent hepatotoxin. 1,1-dichloroethene : A member of the class of chloroethenes that is ethene in which both of the hydrogens attached to one of the carbons are replaced by chlorines.		1.9810chloroethenescarcinogenic agent;
mouse metabolite;
mutagen
bromotrichloromethane
Bromotrichloromethane: A potent liver poison. In rats, bromotrichloromethane produces about three times the degree of liver microsomal lipid peroxidation as does carbon tetrachloride.		1.9810
trichlorofluoromethane
trichlorofluoromethane: refrigerant, aerosol propellant; RN given refers to parent cpd; structure. trichlorofluoromethane : A one-carbon compound that is methane in which the hydrogens have been replaced by three chlorine and one fluorine atom.		2.4120chlorofluorocarbon;
halomethane		environmental contaminant;
NMR chemical shift reference compound;
NMR solvent;
refrigerant
isopentane
[no description available]		2.0410alkanerefrigerant
propylene dichloride
propylene dichloride: Russian drug; structure. 1,2-dichloropropane : A chloroalkane that is propane in which a hydrogen from each of two adjacent carbons has been replaced by chlorines.		1.9810chloroalkane;
volatile organic compound
2,3-dichloro-1-propene
2,3-dichloro-1-propene: soil fumigant		1.9810
1,1,2-trichloroethane
1,1,2-trichloroethane: RN given refers to cpd with locants as specified. 1,1,2-trichloroethane : A member of the class of chloroethanes that is ethane substituted by chloro groups at positions 1, 1 and 2.		2.4120chloroethanes
trichloroethylene
Trichloroethylene: A highly volatile inhalation anesthetic used mainly in short surgical procedures where light anesthesia with good analgesia is required. It is also used as an industrial solvent. Prolonged exposure to high concentrations of the vapor can lead to cardiotoxicity and neurological impairment.. triol : A chemical compound containing three hydroxy groups.		8.2560chloroethenesinhalation anaesthetic;
mouse metabolite
1,1,2,2-tetrachloroethane
1,1,2,2-tetrachloroethane: see also record for tetrachloroethane. 1,1,2,2-tetrachloroethane : A member of the class of chloroethanes that is ethane substituted by chloro groups at positions 1, 1, 2 and 2.		3.1150chloroethanes
pantothenic acid
Pantothenic Acid: A butyryl-beta-alanine that can also be viewed as pantoic acid complexed with BETA ALANINE. It is incorporated into COENZYME A and protects cells against peroxidative damage by increasing the level of GLUTATHIONE.. pantothenic acid : A member of the class of pantothenic acids that is an amide formed from pantoic acid and beta-alanine.. vitamin B5 : Any member of a group of vitamers that belong to the chemical structural class called pantothenic acids that exhibit biological activity against vitamin B5 deficiency. Deficiency of vitamin B5 is rare due to its widespread distribution in whole grain cereals, legumes and meat. Symptoms associated with vitamin B5 deficiency are difficult to asses since they are subtle and resemble those of other B vitamin deficiencies. The vitamers include (R)-pantothenic acid and its ionized and salt forms.. (R)-pantothenate : A pantothenate that is the conjugate base of (R)-pantothenic acid, obtained by deprotonation of the carboxy group.. (R)-pantothenic acid : A pantothenic acid having R-configuration.		2.0410pantothenic acid;
vitamin B5		antidote to curare poisoning;
geroprotector;
human blood serum metabolite
1-amino-2,4-dibromoanthraquinone
1-amino-2,4-dibromoanthraquinone: intermediate in the production of dyes		2.0510anthraquinone
acenaphthene
[no description available]		2.0410acenaphthenes
7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione
[no description available]		2.0410flavin
fluorene
[no description available]		2.0410ortho-fused polycyclic arene;
ortho-fused tricyclic hydrocarbon
1,2,3-trichlorobenzene
trichlorobenzene: commercial grade of trichlorobenzene containing 70% 1,2,4-trichlorobenzene & 30% 1,2,3-trichlorobenzene; see also record for 1,2,4-trichlorobenzene. trichlorobenzene : Any member of the class of chlorobenzenes carrying three chloro substituents at unspecified positions.. 1,2,3-trichlorobenzene : A trichlorobenzene carrying chloro substituents at positions 1, 2 and 3.		2.0410trichlorobenzene
hexamethylbenzene
hexamethylbenzene : A methylbenzene that is benzene in which all six hydrogens have been replaced by methyl groups.		2.0410methylbenzene
1-methylnaphthalene
1-methylnaphthalene : A methylnaphthalene carrying a methyl substituent at position 1.		2.0410methylnaphthalenecarcinogenic agent;
plant metabolite
1-chloronaphthalene
1-chloronaphthalene: word preservative; in xylamon the active ingredient is 60% 1-chloronaphthalene; structure in Merck Index, 9th ed, #2126		2.0410
michler's ketone
[no description available]		2.0510benzophenones
2-methylnaphthalene
2-methylnaphthalene: RN given refers to parent cpd. 2-methylnaphthalene : A methylnaphthalene carrying a methyl substituent at position 2.		2.0410methylnaphthalene
2-chloronaphthalene
2-chloronaphthalene: structure in first source		2.0410
naphthacene
tetracene : An acene that consists of four ortho-fused benzene rings in a rectilinear arrangement.		2.0410acene;
tetracenes
diphenyl
diphenyl: RN given refers to unlabeled cpd; structure		2.0410aromatic fungicide;
benzenes;
biphenyls		antifungal agrochemical;
antimicrobial food preservative
cdec
CDEC: structure		2.0510thiocarbonyl compound
2-xylene
2-xylene: RN given refers to parent cpd. o-xylene : A xylene substituted by methyl groups at positions 1 and 2.		2.0410xylene
2-chlorotoluene
2-chlorotoluene: RN given refers to parent cpd		2.0410
2-dichlorobenzene
2-dichlorobenzene: structure. 1,2-dichlorobenzene : A dichlorobenzene carrying chloro substituents at positions 1 and 2.		2.0410dichlorobenzenehepatotoxic agent;
metabolite
pseudocumene
1,2,4-trimethylbenzene : A trimethylbenzene carrying methyl groups at positions 1, 2 and 4.		2.0410trimethylbenzeneneurotoxin
2,4-diaminotoluene
2,4-diaminotoluene: RN given refers to unlabeled parent cpd; structure. 2,4-diaminotoluene : An aminotoluene that is para-toluidine with an additional amino group at position 2.		2.0510aminotoluenemetabolite
4-chloro-1,2-diaminobenzene
4-chloro-1,2-diaminobenzene: RN given refers to parent cpd		2.0510monochlorobenzenes
durene
durene: structure. durene : A tetramethylbenzene carrying methyl groups at positions 1, 2, 4 and 5.		2.0410tetramethylbenzene
1,2,4,5-tetrachlorobenzene
1,2,4,5-tetrachlorobenzene : A tetrachlorobenzene carrying chloro groups at positions 1, 2, 4 and 5.		2.0410tetrachlorobenzene
1,2,3-trichloropropane
[no description available]		2.4120organochlorine compound
tert-butylbenzene
[no description available]		2.0410
cumene
cumene : An alkylbenzene that is benzene carrying an isopropyl group.		2.0410alkylbenzene
5-nitro-2-toluidine
5-nitro-2-toluidine: structure given in first source; RN given refers to parent cpd. 5-nitro-o-toluidine : A C-nitro compound in which the nitro compound is meta to the amino group and para to the methyl group of o-toluidine.		2.0510C-nitro compound
5-nitro-2-methoxyaniline
5-nitro-2-methoxyaniline: RN given refers to parent cpd		2.05104-nitroanisoles;
substituted aniline
4-cymene
4-cymene: structure. p-cymene : A monoterpene that is toluene substituted by an isopropyl group at position 4.		2.0410monoterpene;
toluenes		human urinary metabolite;
plant metabolite;
volatile oil component
4-nitrobenzyl chloride
4-nitrobenzyl chloride: structure given in first source. p-nitrobenzyl chloride : A C-nitro compound that is nitrobenzene in which the hydrogen at position 4 is replaced by a chloromethyl group.		1.9610benzyl chlorides;
C-nitro compound		mutagen
ethylbenzene
[no description available]		2.0410alkylbenzene
di-(4-aminophenyl)ether
di-(4-aminophenyl)ether: structure		2.0510aromatic ether
1,2-dihydrostilbene
1,2-dihydrostilbene: intermdiate in biosynthesis of dihydrophenanthrenes from phenylalanine. 1,2-dihydrostilbene : A diphenylethane that is the 1,2-dihydro derivative of stilbene.		2.0410diphenylethane
n-propylbenzene
n-propylbenzene: RN given refers to parent cpd. propylbenzene : An alkylbenzene that is benzene having one of its aromatic hydrogens substituted by a propyl group.		2.0410alkylbenzene
n-butylbenzene
butylbenzene : An alkylbenzene that is benzene substituted by a butyl group at position 1.		2.0410alkylbenzene
1,4-dibromobenzene
[no description available]		2.0410dibromobenzene
4-xylene
p-xylene : A xylene with methyl groups at positions 1 and 4.		2.0410xylene
4-chlorotoluene
4-chlorotoluene: RN given refers to unlabeled cpd		2.0410monochlorobenzenes
ethylene dibromide
Ethylene Dibromide: An effective soil fumigant, insecticide, and nematocide. In humans, it causes severe burning of skin and irritation of the eyes and respiratory tract. Prolonged inhalation may cause liver necrosis. It is also used in gasoline. Members of this group have caused liver and lung cancers in rodents. According to the Fourth Annual Report on Carcinogens (NTP 85-002, 1985), 1,2-dibromoethane may reasonably be anticipated to be a carcinogen.. 1,2-dibromoethane : A bromoalkane that is ethane carrying bromo substituents at positions 1 and 2. It is produced by marine algae.		2.0410bromoalkane;
bromohydrocarbon		algal metabolite;
carcinogenic agent;
fumigant;
marine metabolite;
mouse metabolite;
mutagen
butane
butane : A straight chain alkane composed of 4 carbon atoms.		2.0410alkane;
gas molecular entity		food propellant;
refrigerant
1-butene
but-1-ene : A butene with unsaturation at position 1.		2.0410butene
1,3-butadiene
buta-1,3-diene : A butadiene with unsaturation at positions 1 and 3.		2.0510butadienecarcinogenic agent;
mutagen
1-bromo-2-chloroethane
1-bromo-2-chloroethane : A haloalkane that is bromoethane substituted by chlorine at position 2.		1.9810haloalkane;
organobromine compound;
organochlorine compound		mutagen
2-methylpentane
Hexanes: Six-carbon saturated hydrocarbon group of the methane series. Include isomers and derivatives. Various polyneuropathies are caused by hexane poisoning.		2.0410alkane
3-xylene
m-xylene : A xylene carrying methyl groups at positions 1 and 3.		2.0410xylene
mesitylene
mesitylene: structure. 1,3,5-trimethylbenzene : A trimethylbenzene carrying methyl substituents at positions 1, 3 and 5.		2.0410trimethylbenzene
1,3,5-trichlorobenzene
1,3,5-trichlorobenzene: structure in first source. 1,3,5-trichlorobenzene : A trichlorobenzene carrying chloro substituents at positions 1, 3 and 5.		2.0410trichlorobenzene
bromobenzene
[no description available]		2.0410bromoarene;
bromobenzenes;
volatile organic compound		hepatotoxic agent;
mouse metabolite;
non-polar solvent
chlorobenzene
[no description available]		2.0410monochlorobenzenessolvent
butyl bromide
[no description available]		1.9810
pentane
Pentanes: Five-carbon saturated hydrocarbon group of the methane series. Include isomers and derivatives.. pentane : A straight chain alkane consisting of 5 carbon atoms.		2.0410alkane;
volatile organic compound		non-polar solvent;
refrigerant
1-pentene
1-pentene: structure in first source		2.0410
butyl chloride
butyl chloride: structure		2.4120
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
n-hexane
hexane : An unbranched alkane containing six carbon atoms.		2.0410alkane;
volatile organic compound		neurotoxin;
non-polar solvent
cyclohexane
Cyclohexane: C6H12. cyclohexane : An alicyclic hydrocarbon comprising a ring of six carbon atoms; the cyclic form of hexane, used as a raw material in the manufacture of nylon.		2.0410cycloalkane;
volatile organic compound		non-polar solvent
cyclohexene
cyclohexene : A cycloalkene that is cylohexane with a single double bond.		2.0410cycloalkene
nonane
iotrochotin: toxin from the Caribbean sponge Iotrochota birotulata, which selectively permeabilizes synaptosomes. nonane : A straight chain alkane composed of 9 carbon atoms.		2.0410alkaneplant metabolite;
volatile oil component
tetrafluoroethylene
tetrafluoroethylene: RN given refers to parent cpd; structure		2.0510fluorocarbon
2-aminoanthraquinone
[no description available]		2.0510anthraquinone
hexachlorobenzene
Hexachlorobenzene: An agricultural fungicide and seed treatment agent.. hexachlorobenzene : A member of the class of chlorobenzenes that is benzene in which all of the hydrogens are replaced by chlorines. An agricultural fungicide introduced in the mid-1940s and formerly used as a seed treatment, its use has been banned since 1984 under the Stockholm Convention on Persistent Organic Pollutants.		2.0410aromatic fungicide;
chlorobenzenes		antifungal agrochemical;
carcinogenic agent;
persistent organic pollutant
anthracene
acene : A polycyclic aromatic hydrocarbon consisting of fused benzene rings in a rectilinear arrangement.. acenes : Polycyclic aromatic hydrocarbons consisting of fused benzene rings in a rectilinear arrangement and their substitution derivatives.		2.0410acene;
anthracenes;
ortho-fused tricyclic hydrocarbon
cresidine
cresidine: structure		2.0510methoxybenzenes
amiben
Amiben: RN given refers to parent cpd		2.0510chlorobenzoic acid
2,4,5-trimethylaniline
2,4,5-trimethylaniline: RN given refers to parent cpd		2.0510substituted aniline
4,4'-thiodianiline
4,4'-thiodianiline: structure		2.0510substituted aniline
1,3-dichloropropane
1,3-dichloropropane : A chloroalkane that is propane in which a hydrogen from each of the terminal methyl groups has been replaced by a chlorine.		1.9810chloroalkane;
chlorohydrocarbon		environmental contaminant;
nematicide
n-heptane
Heptanes: Seven-carbon alkanes with the formula C7H16.. heptane : A straight-chain alkane with seven carbon atoms. It has been found in Jeffrey pine (Pinus jeffreyi).		2.0410alkane;
volatile organic compound		non-polar solvent;
plant metabolite
1,12-benzoperylene
1,12-benzoperylene: structure; see also record for benzoperylene		2.0410ortho- and peri-fused polycyclic arene
benzo(e)pyrene
benzo(e)pyrene: RN given refers to parent cpd. benzo[e]pyrene : An ortho- and peri-fused polycyclic arene consisting of five fused benzene rings. It is listed as a Group 3 carcinogen by the IARC.		2.0410ortho- and peri-fused polycyclic arenecarcinogenic agent;
mutagen
perylene
Perylene: A 20-carbon dibenz(de,kl)anthracene that can be viewed as a naphthalene fused to a phenalene or as dinaphthalene. It is used as fluorescent lipid probe in the cytochemistry of membranes and is a polycyclic hydrocarbon pollutant in soil and water. Derivatives may be carcinogenic.. perylene : An ortho- and peri-fused polycyclic arene comprising of five benzene rings that is anthracene in which the d,e and k,l sides are fused to benzene rings.		2.0410ortho- and peri-fused polycyclic arene;
perylenes
benzo(j)fluoranthene
benzo(j)fluoranthene: dihydrodiol metabolites identified as mutagens; structure given in first source		2.0410naphthalenes
benzo(b)fluoranthene
benzo[b]fluoranthene : An ortho- and peri-fused polycyclic arene that consists of a benzene ring fused with a acephenanthrylene ring.		2.0410ortho- and peri-fused polycyclic arenemutagen
fluoranthene
fluoranthene: structure. fluoranthene : An ortho- and peri-fused polycyclic arene consisting of a naphthalene and benzene unit connected by a five-membered ring.		2.0410ortho- and peri-fused polycyclic arene
benzo(k)fluoranthene
[no description available]		2.0410naphthalenes
triphenylene
triphenylene: structure. triphenylene : An ortho-fused polycyclic arene consisting of four fused benzene rings.		2.0410ortho-fused polycyclic arene
chrysene
chrysene: structure in Merck Index, 9th ed, #2252. chrysene : An ortho-fused polycyclic arene found commonly in the coal tar.		2.0410ortho-fused polycyclic areneplant metabolite
dibenzo(aj)anthracene
dibenzo(aj)anthracene: structure in first source		2.0410phenanthrenes
benzo(a)fluorene
benzo(a)fluorene: structure in first source		2.0410carbotetracyclic compound
benzo(b)fluorene
benzo(b)fluorene: structure in first source		2.0410carbotetracyclic compound
adamantane
Adamantane: A tricyclo bridged hydrocarbon.		2.0410adamantanes;
polycyclic alkane
cyclopentane
Cyclopentanes: A group of alicyclic hydrocarbons with the general formula R-C5H9.. cyclopentanes : Cyclopentane and its derivatives formed by substitution.		2.0410cycloalkane;
cyclopentanes;
volatile organic compound		non-polar solvent
cyclooctane
[no description available]		2.0410
ephedrine
Ephedrine: A phenethylamine found in EPHEDRA SINICA. PSEUDOEPHEDRINE is an isomer. It is an alpha- and beta-adrenergic agonist that may also enhance release of norepinephrine. It has been used for asthma, heart failure, rhinitis, and urinary incontinence, and for its central nervous system stimulatory effects in the treatment of narcolepsy and depression. It has become less extensively used with the advent of more selective agonists.. (-)-ephedrine : A phenethylamine alkaloid that is 2-phenylethanamine substituted by a methyl group at the amino nitrogen and a methyl and a hydroxy group at position 2 and 1 respectively.		6.9210phenethylamine alkaloid;
phenylethanolamines		bacterial metabolite;
environmental contaminant;
nasal decongestant;
plant metabolite;
sympathomimetic agent;
vasoconstrictor agent;
xenobiotic
diethyl sulfide
ethyl sulfide : An aliphatic sulfide in which the sulfur atom is bonded to at least one ethyl group.. diethyl sulfide : An ethyl sulfide compound having two ethyl groups attached to a sulfur atom.		2.0410ethyl sulfide
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.		2.0410monofluorobenzenesNMR chemical shift reference compound
cholanthrene
cholanthrene: structure given in first source		2.0410
menadiol
[no description available]		2.0410methylnaphthalenes;
naphthalenediols;
naphthohydroquinone
chlorobenzilate
chlorobenzilate: structure		2.0510diarylmethane
1-chloro-2-methylpropene
[no description available]		1.9810organochlorine compound
hemimellitene
hemimellitene: structure. 1,2,3-trimethylbenzene : A trimethylbenzene carrying methyl groups at positions 1, 2 and 3. It has been found in Centaurium erythraea.		2.0410trimethylbenzeneneurotoxin;
plant metabolite
1-chloropropane
1-chloropropane: structure in first source		2.0410
2,2,4-trimethylpentane
2,2,4-trimethylpentane: nephrotoxic. isooctane : An alkane that consists of pentane bearing two methyl substituents at position 2 and a single methyl substituent at position 4.		2.0410alkane;
volatile organic compound		fuel additive;
nephrotoxin;
non-polar solvent
1,3-dichlorobenzene
1,3-dichlorobenzene : A dichlorobenzene carrying chloro substituents at positions 1 and 3.		2.0410dichlorobenzene
1-chlorohexane
[no description available]		2.4120
3-chloro-2-methylprop-1-ene
[no description available]		1.9810organochlorine compound
1,4-dimethylnaphthalene
1,4-dimethylnaphthalene : A dimethylnaphthalene carrying methyl groups at positions 1 and 4.		2.0410dimethylnaphthalene
2,6-dimethylnaphthalene
2,6-dimethylnaphthalene: RN given refers to parent cpd. 2,6-dimethylnaphthalene : A dimethylnaphthalene carrying methyl groups at positions 2 and 6.		2.0410dimethylnaphthaleneenvironmental contaminant
1,2-dibromobenzene
dibromobenzene : Any member of the class of bromobenzenes that consists of a benzene or a substituted benzene ring carrying two bromo groups at unspecified positions.		2.0410dibromobenzene
iodobenzene
iodobenzene: RN given refers to unlabeled parent cpd		2.0410
1-hexene
1-hexene: structure in first source. 1-hexene : An alkene that is hexane carrying a double bond at position 1.		2.0410alkene
2,2-dichloropropane
2,2-dichloropropane: a water pollutant		1.9810
5-nitroacenaphthene
[no description available]		2.0510nitronaphthalene
pentachlorobenzene
pentachlorobenzene: structure. pentachlorobenzene : A member of the class of pentachlorobenzenes that is benzene in which five of the hydrogens are replaced by chlorines. Now classed as a persistent organic pollutant under the Stockholm Convention.		2.0410pentachlorobenzenespersistent organic pollutant
2-methylanthracene
2-methylanthracene: structure given in first source		2.0410
1,1,1,2-tetrachloroethane
1,1,1,2-tetrachloroethane: see also record for tetrachloroethane		2.4120chloroethanes
1,2,3,4-tetrachlorobenzene
1,2,3,4-tetrachlorobenzene : A tetrachlorobenzene carrying chloro groups at positions 1, 2 , 3 and 4.. tetrachlorobenzene : Any member of the class of chlorobenzenes carrying four chloro groups at unspecified positions.		2.0410tetrachlorobenzene
1,2,3,5-tetrachlorobenzene
1,2,3,5-tetrachlorobenzene : A tetrachlorobenzene carrying chloro groups at positions 1, 2, 3 and 5.		2.0410tetrachlorobenzene
9-methylanthracene
[no description available]		2.0410
9,10-dimethylanthracene
9,10-dimethylanthracene: RN given refers to parent ion		2.0410
undecane
undecane : A straight-chain alkane with 11 carbon atoms.		2.0410alkane
d-alpha tocopherol
Vitamin E: A generic descriptor for all TOCOPHEROLS and TOCOTRIENOLS that exhibit ALPHA-TOCOPHEROL activity. By virtue of the phenolic hydrogen on the 2H-1-benzopyran-6-ol nucleus, these compounds exhibit varying degree of antioxidant activity, depending on the site and number of methyl groups and the type of ISOPRENOIDS.. tocopherol : A collective name for a group of closely related lipids that contain a chroman-6-ol nucleus substituted at position 2 by a methyl group and by a saturated hydrocarbon chain consisting of three isoprenoid units. They are designated as alpha-, beta-, gamma-, and delta-tocopherol depending on the number and position of additional methyl substituents on the aromatic ring. Tocopherols occur in vegetable oils and vegetable oil products, almost exclusively with R,R,R configuration. Tocotrienols differ from tocopherols only in having three double bonds in the hydrocarbon chain.. vitamin E : Any member of a group of fat-soluble chromanols that exhibit biological activity against vitamin E deficiency. The vitamers in this class consists of a chroman-6-ol core which is substituted at position 2 by a methyl group and (also at position 2) either a saturated or a triply-unsaturated hydrocarbon chain consisting of three isoprenoid units. The major function of vitamin E is to act as a natural antioxidant by scavenging free radicals and molecular oxygen.. (R,R,R)-alpha-tocopherol : An alpha-tocopherol that has R,R,R configuration. The naturally occurring stereoisomer of alpha-tocopherol, it is found particularly in sunflower and olive oils.		2.0410alpha-tocopherolalgal metabolite;
antiatherogenic agent;
anticoagulant;
antioxidant;
antiviral agent;
EC 2.7.11.13 (protein kinase C) inhibitor;
immunomodulator;
micronutrient;
nutraceutical;
plant metabolite
6-methylchrysene
6-methylchrysene: RN given refers to parent cpd; structure given in first source		2.0410carbopolycyclic compound
decane
decane : A straight-chain alkane with 10 carbon atoms.		2.0410alkane
2,3,7,8-tetrachlorodibenzodioxine
Tetrachlorodibenzodioxin: A mixture of isomers.		2.0510polychlorinated dibenzodioxine
nitrofen
nitrofen: structure		2.0510organic molecular entityEC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor;
herbicide
1,5-naphthalenediamine
1,5-diaminonaphthalene: structure in first source. naphthalene-1,5-diamine : A naphthalenediamine compound having amino substituents in the 1- and 5-positions.		2.0510naphthalenediaminecarcinogenic agent
12-methylbenzanthracene
[no description available]		2.0410
2-methylphenanthrene
[no description available]		2.0410
7-methylbenzanthracene
[no description available]		2.0410
n-methylamino-2-nitro-4-n',n'-bis(2-hydroxyethyl)aminobenzene
N-methylamino-2-nitro-4-N',N'-bis(2-hydroxyethyl)aminobenzene: structure		2.0510C-nitro compound
5-methylchrysene
5-methylchrysene: methylchrysenes in tobacco smoke are suspected to contribute to tumorigenicity of this inhalant; RN given refers to unlabeled cpd; structure		2.0410carbopolycyclic compound
5,6-dimethylchrysene
5,6-dimethylchrysene: structure given in first source		2.0410
7-ethylbenz(a)anthracene
[no description available]		2.0410
chlorine
Chlorine: An element with atomic symbol Cl, atomic number 17, and atomic weight 35, and member of the halogen family.		2.9340diatomic chlorine;
gas molecular entity		bleaching agent
1,2-diphenylhydrazine
[no description available]		2.0510
1,4-dioxane
1,4-dioxane: dehydrating agent; polar solvent miscible both with water & most organic solvents. dioxane : Any member of the class of dioxanes that is a cyclohexane in which two carbon atoms are replaced by oxygen atoms.. 1,4-dioxane : A dioxane with oxygen atoms at positions 1 and 4.		2.0510dioxane;
volatile organic compound		carcinogenic agent;
metabolite;
NMR chemical shift reference compound;
non-polar solvent
chlorodibromomethane
[no description available]		1.9810organochlorine compound
chloroprene
Chloroprene: Toxic, possibly carcinogenic, monomer of neoprene, a synthetic rubber; causes damage to skin, lungs, CNS, kidneys, liver, blood cells and fetuses. Synonym: 2-chlorobutadiene.		2.0510chloroolefin
tetrachloroethylene
Tetrachloroethylene: A chlorinated hydrocarbon used as an industrial solvent and cooling liquid in electrical transformers. It is a potential carcinogen.		2.9240chlorocarbon;
chloroethenes		nephrotoxic agent
pyrene
pyrene: structure in Merck Index, 9th ed, #7746. pyrene : An ortho- and peri-fused polycyclic arene consisting of four fused benzene rings, resulting in a flat aromatic system.		2.0410ortho- and peri-fused polycyclic arenefluorescent probe;
persistent organic pollutant
2,3,4,5-tetrachlorobiphenyl
tetrachlorobiphenyl : Any polychlorobiphenyl with molecular formula C12H6Cl4.		2.0410tetrachlorobenzene;
tetrachlorobiphenyl
2,5-dichlorobiphenyl
2,5-dichlorobiphenyl : A dichlorobiphenyl that is p-dichlorobenzene in which one of the hydrogens has been replaced by a phenyl group.		2.0410dichlorobenzene;
dichlorobiphenyl
2,4'-dichlorobiphenyl
2,4'-dichlorobiphenyl: RN given refers to unlabeled cpd. 2,4'-dichlorobiphenyl : A dichlorobiphenyl that is chlorobenzene in which the hydrogen at position 2 has been replaced by a 4-chlorophenyl group.		2.0410dichlorobiphenyl;
monochlorobenzenes
2,4,6-trichlorobiphenyl
2,4,6-trichlorobiphenyl: structure given in first source		2.0410
biotin
vitamin B7 : Any member of a group of vitamers that belong to the chemical structural class called biotins that exhibit biological activity against vitamin B7 deficiency. Vitamin B7 deficiency is very rare in individuals who take a normal balanced diet. Foods rich in biotin are egg yolk, liver, cereals, vegetables (spinach, mushrooms) and rice. Symptoms associated with vitamin B7 deficiency include thinning hair, scaly skin rashes around eyes, nose and mouth, and brittle nails. The vitamers include biotin and its ionized and salt forms.		2.0410biotins;
vitamin B7		coenzyme;
cofactor;
Escherichia coli metabolite;
fundamental metabolite;
human metabolite;
mouse metabolite;
nutraceutical;
prosthetic group;
Saccharomyces cerevisiae metabolite
2-chlorobiphenyl
2-chlorobiphenyl: RN from Toxlit. 2-chlorobiphenyl : A monochlorobiphenyl carrying a single chloro substituent at position 2.. monochlorobiphenyl : A chlorobiphenyl carrying a single chloro substituent at unspecified position.. chlorobiphenyl : A chloroarene that consists of a biphenyl skeleton substituted by one or more chloro groups.		2.0410monochlorobiphenyl
7-dehydrocholesterol
[no description available]		2.04103beta-hydroxy-Delta(5)-steroid;
3beta-sterol;
cholestanoid;
Delta(5),Delta(7)-sterol		human metabolite;
mouse metabolite
(+)-limonene
(4R)-limonene : An optically active form of limonene having (4R)-configuration.		2.0510limoneneplant metabolite
retinol
Vitamin A: Retinol and derivatives of retinol that play an essential role in metabolic functioning of the retina, the growth of and differentiation of epithelial tissue, the growth of bone, reproduction, and the immune response. Dietary vitamin A is derived from a variety of CAROTENOIDS found in plants. It is enriched in the liver, egg yolks, and the fat component of dairy products.. vitamin A : Any member of a group of fat-soluble retinoids produced via metabolism of provitamin A carotenoids that exhibit biological activity against vitamin A deficiency. Vitamin A is involved in immune function, vision, reproduction, and cellular communication.. all-trans-retinol : A retinol in which all four exocyclic double bonds have E- (trans-) geometry.. retinol : A retinoid consisting of 3,7-dimethylnona-2,4,6,8-tetraen-1-ol substituted at position 9 by a 2,6,6-trimethylcyclohex-1-en-1-yl group (geometry of the four exocyclic double bonds is not specified).		2.0410retinol;
vitamin A		human metabolite;
mouse metabolite;
plant metabolite
iron tetraphenylporphyrin
[no description available]		1.9610
ethylenethiourea
Ethylenethiourea: A degradation product of ethylenebis(dithiocarbamate) fungicides. It has been found to be carcinogenic and to cause THYROID hyperplasia.		2.0510imidazolidines
vitamin d 2
Ergocalciferols: Derivatives of ERGOSTEROL formed by ULTRAVIOLET RAYS breaking of the C9-C10 bond. They differ from CHOLECALCIFEROL in having a double bond between C22 and C23 and a methyl group at C24.. vitamin D2 : A vitamin D supplement and has been isolated from alfalfa.		2.0410hydroxy seco-steroid;
seco-ergostane;
vitamin D		bone density conservation agent;
nutraceutical;
plant metabolite;
rodenticide
cholecalciferol
Cholecalciferol: Derivative of 7-dehydroxycholesterol formed by ULTRAVIOLET RAYS breaking of the C9-C10 bond. It differs from ERGOCALCIFEROL in having a single bond between C22 and C23 and lacking a methyl group at C24.. calciol : A hydroxy seco-steroid that is (5Z,7E)-9,10-secocholesta-5,7,10(19)-triene in which the pro-S hydrogen at position 3 has been replaced by a hydroxy group. It is the inactive form of vitamin D3, being hydroxylated in the liver to calcidiol (25-hydroxyvitamin D3), which is then further hydroxylated in the kidney to give calcitriol (1,25-dihydroxyvitamin D3), the active hormone.		2.0410D3 vitamins;
hydroxy seco-steroid;
seco-cholestane;
secondary alcohol;
steroid hormone		geroprotector;
human metabolite
rutin
Hydroxyethylrutoside: Monohydroxyethyl derivative of rutin. Peripheral circulation stimulant used in treatment of venous disorders.		2.0410disaccharide derivative;
quercetin O-glucoside;
rutinoside;
tetrahydroxyflavone		antioxidant;
metabolite
cinnamyl anthranilate
[no description available]		2.0510benzoate ester
vitamin k 1
Vitamin K 1: A family of phylloquinones that contains a ring of 2-methyl-1,4-naphthoquinone and an isoprenoid side chain. Members of this group of vitamin K 1 have only one double bond on the proximal isoprene unit. Rich sources of vitamin K 1 include green plants, algae, and photosynthetic bacteria. Vitamin K1 has antihemorrhagic and prothrombogenic activity.. phylloquinone : A member of the class of phylloquinones that consists of 1,4-naphthoquinone having methyl and phytyl groups at positions 2 and 3 respectively. The parent of the class of phylloquinones.		2.0410phylloquinones;
vitamin K		cofactor;
human metabolite;
plant metabolite
vitamin a2
vitamin A2: RN given refers to cpd without isomeric designation. all-trans-3,4-didehydroretinol : A retinoid derived from 3,4-desaturation of the beta-ionone ring of all-trans-retinol.		2.0410retinoid;
vitamin A		human xenobiotic metabolite;
marine xenobiotic metabolite;
mouse metabolite
heme
Heme: The color-furnishing portion of hemoglobin. It is found free in tissues and as the prosthetic group in many hemeproteins.. ferroheme : Any iron(II)--porphyrin coordination complex.. ferroheme b : Heme b in which the iron has oxidation state +2.. heme : A heme is any tetrapyrrolic chelate of iron.		2.3720
ascorbic acid
Ascorbic Acid: A six carbon compound related to glucose. It is found naturally in citrus fruits and many vegetables. Ascorbic acid is an essential nutrient in human diets, and necessary to maintain connective tissue and bone. Its biologically active form, vitamin C, functions as a reducing agent and coenzyme in several metabolic pathways. Vitamin C is considered an antioxidant.. L-ascorbic acid : The L-enantiomer of ascorbic acid and conjugate acid of L-ascorbate.. L-ascorbate : The L-enantiomer of ascorbate and conjugate base of L-ascorbic acid, arising from selective deprotonation of the 3-hydroxy group. Required for a range of essential metabolic reactions in all animals and plants.. vitamin C : Any member of a group of vitamers that belong to the chemical structural class called butenolides that exhibit biological activity against vitamin C deficiency in animals. The vitamers include L-ascorbic acid and its salt, ionized and oxidized forms.		2.3920ascorbic acid;
vitamin C		coenzyme;
cofactor;
flour treatment agent;
food antioxidant;
food colour retention agent;
geroprotector;
plant metabolite;
skin lightening agent
folic acid
folcysteine: used to promote fertility in chickens. vitamin B9 : Any B-vitamin that exhibits biological activity against vitamin B9 deficiency. Vitamin B9 refers to the many forms of folic acid and its derivatives, including tetrahydrofolic acid (the active form), methyltetrahydrofolate (the primary form found in blood), methenyltetrahydrofolate, folinic acid amongst others. They are present in abundance in green leafy vegetables, citrus fruits, and animal products. Lack of vitamin B9 leads to anemia, a condition in which the body cannot produce sufficient number of red blood cells. Symptoms of vitamin B9 deficiency include fatigue, muscle weakness, and pale skin.		2.0410folic acids;
N-acyl-amino acid		human metabolite;
mouse metabolite;
nutrient
ConditionIndicatedRelationship StrengthStudiesTrials
Aneuploid
[description not available]		01.9810
Experimental Neoplasms
[description not available]		0210
Cancer of Kidney
[description not available]		01.9710
Kidney Neoplasms
Tumors or cancers of the KIDNEY.		01.9710