| Substance | Relationship Strength | Studies | Trials | Classes | Roles |
|---|
monoisopropanolamine
monoisopropanolamine: possible industrial pollutant; structure. 1-aminopropan-2-ol : Any amino alcohol that is propan-2-ol substituted by an amino group at position 1. | 1.96 | 1 | 0 | amino alcohol;
secondary alcohol | Escherichia coli metabolite |
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. | 4.17 | 5 | 0 | chloroethanes | hepatotoxic agent;
mutagen;
non-polar solvent |
1,2,4-trichlorobenzene
1,2,4-trichlorobenzene : A trichlorobenzene with chloro substituents at positions 1, 2 and 4. | 3.07 | 1 | 0 | trichlorobenzene | |
acetic acid
Acetic Acid: Product of the oxidation of ethanol and of the destructive distillation of wood. It is used locally, occasionally internally, as a counterirritant and also as a reagent. (Stedman, 26th ed). acetic acid : A simple monocarboxylic acid containing two carbons. | 1.96 | 1 | 0 | monocarboxylic acid | antimicrobial food preservative;
Daphnia magna metabolite;
food acidity regulator;
protic solvent |
acetone
methyl ketone : A ketone of formula RC(=O)CH3 (R =/= H). | 3.47 | 2 | 0 | ketone body;
methyl ketone;
propanones;
volatile organic compound | EC 3.5.1.4 (amidase) inhibitor;
human metabolite;
polar aprotic solvent |
benzene
[no description available] | 3.5 | 2 | 0 | aromatic annulene;
benzenes;
volatile organic compound | carcinogenic agent;
environmental contaminant;
non-polar solvent |
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. | 3.07 | 1 | 0 | benzyl alcohols | antioxidant;
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. | 3.07 | 1 | 0 | alkyl alcohol;
primary alcohol;
short-chain primary fatty alcohol | human metabolite;
mouse metabolite;
protic solvent |
formic acid
formic acid: RN given refers to parent cpd. formic acid : The simplest carboxylic acid, containing a single carbon. Occurs naturally in various sources including the venom of bee and ant stings, and is a useful organic synthetic reagent. Principally used as a preservative and antibacterial agent in livestock feed. Induces severe metabolic acidosis and ocular injury in human subjects. | 1.96 | 1 | 0 | monocarboxylic acid | antibacterial agent;
astringent;
metabolite;
protic solvent;
solvent |
methane
Methane: The simplest saturated hydrocarbon. It is a colorless, flammable gas, slightly soluble in water. It is one of the chief constituents of natural gas and is formed in the decomposition of organic matter. (Grant & Hackh's Chemical Dictionary, 5th ed). methane : A one-carbon compound in which the carbon is attached by single bonds to four hydrogen atoms. It is a colourless, odourless, non-toxic but flammable gas (b.p. -161degreeC). | 1.96 | 1 | 0 | alkane;
gas molecular entity;
mononuclear parent hydride;
one-carbon compound | bacterial metabolite;
fossil fuel;
greenhouse gas |
2-cresol
2-cresol: RN given refers to parent cpd. o-cresol : A cresol that is phenol substituted by a methyl group at position 2. It is a minor urinary metabolite of toluene. | 3.07 | 1 | 0 | cresol | human xenobiotic metabolite |
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. | 3.47 | 2 | 0 | cresol | human xenobiotic metabolite |
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. | 3.47 | 2 | 0 | alkyl alcohol;
one-carbon compound;
primary alcohol;
volatile organic compound | amphiprotic solvent;
Escherichia coli metabolite;
fuel;
human metabolite;
mouse metabolite;
Mycoplasma genitalium metabolite |
naphthalene
[no description available] | 3.07 | 1 | 0 | naphthalenes;
ortho-fused bicyclic arene | apoptosis inhibitor;
carcinogenic agent;
environmental contaminant;
mouse metabolite;
plant metabolite;
volatile oil component |
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. | 3.07 | 1 | 0 | octanol;
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. | 3.07 | 1 | 0 | 4-nitrophenols | human xenobiotic metabolite;
mouse metabolite |
phenanthrene
phenanthrene : A polycyclic aromatic hydrocarbon composed of three fused benzene rings which takes its name from the two terms 'phenyl' and 'anthracene.' | 3.07 | 1 | 0 | ortho-fused polycyclic arene;
ortho-fused tricyclic hydrocarbon;
phenanthrenes | environmental contaminant;
mouse metabolite |
phenol
[no description available] | 3.07 | 1 | 0 | phenols | antiseptic drug;
disinfectant;
human xenobiotic metabolite;
mouse metabolite |
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. | 3.07 | 1 | 0 | propan-1-ols;
short-chain primary fatty alcohol | metabolite;
protic solvent |
pyridine
azine : An organonitrogen compound of general structure RCH=N-N=CHR or RR'C=N-N=CRR'. | 3.47 | 2 | 0 | azaarene;
mancude organic heteromonocyclic parent;
monocyclic heteroarene;
pyridines | environmental contaminant;
NMR chemical shift reference compound |
2-mercaptoacetate
[no description available] | 1.96 | 1 | 0 | sulfur-containing carboxylic acid | |
toluene
methylbenzene : Any alkylbenzene that is benzene substituted with one or more methyl groups. | 3.07 | 1 | 0 | methylbenzene;
toluenes;
volatile organic compound | cholinergic antagonist;
fuel additive;
neurotoxin;
non-polar solvent |
urea
pseudourea: clinical use; structure. isourea : A carboximidic acid that is the imidic acid tautomer of urea, H2NC(=NH)OH, and its hydrocarbyl derivatives. | 1.96 | 1 | 0 | isourea;
monocarboxylic acid amide;
one-carbon compound | Daphnia magna metabolite;
Escherichia coli metabolite;
fertilizer;
flour treatment agent;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite |
ddt
1,1-bis(p-chlorophenyl)-2,2,2-trichloroethane: structure in first source | 3.54 | 9 | 0 | benzenoid aromatic compound;
chlorophenylethane;
monochlorobenzenes;
organochlorine insecticide | bridged diphenyl acaricide;
carcinogenic agent;
endocrine disruptor;
persistent organic pollutant |
ether
Ether: A mobile, very volatile, highly flammable liquid used as an inhalation anesthetic and as a solvent for waxes, fats, oils, perfumes, alkaloids, and gums. It is mildly irritating to skin and mucous membranes.. ether : An organooxygen compound with formula ROR, where R is not hydrogen.. diethyl ether : An ether in which the oxygen atom is linked to two ethyl groups. | 3.47 | 2 | 0 | ether;
volatile organic compound | inhalation anaesthetic;
non-polar solvent;
refrigerant |
halothane
[no description available] | 1.96 | 1 | 0 | haloalkane;
organobromine compound;
organochlorine compound;
organofluorine compound | inhalation anaesthetic |
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. | 3.07 | 1 | 0 | secondary alcohol;
secondary fatty alcohol | protic solvent |
bromoform
bromoform: structure | 2.43 | 2 | 0 | bromohydrocarbon;
bromomethanes | |
trimethoprim
Trimethoprim: A pyrimidine inhibitor of dihydrofolate reductase, it is an antibacterial related to PYRIMETHAMINE. It is potentiated by SULFONAMIDES and the TRIMETHOPRIM, SULFAMETHOXAZOLE DRUG COMBINATION is the form most often used. It is sometimes used alone as an antimalarial. TRIMETHOPRIM RESISTANCE has been reported.. trimethoprim : An aminopyrimidine antibiotic whose structure consists of pyrimidine 2,4-diamine and 1,2,3-trimethoxybenzene moieties linked by a methylene bridge. | 1.96 | 1 | 0 | aminopyrimidine;
methoxybenzenes | antibacterial drug;
diuretic;
drug allergen;
EC 1.5.1.3 (dihydrofolate reductase) inhibitor;
environmental contaminant;
xenobiotic |
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. | 4.02 | 4 | 0 | chlorocarbon;
chloromethanes | hepatotoxic agent;
refrigerant |
aniline
[no description available] | 3.47 | 2 | 0 | anilines;
primary arylamine | |
dimethylnitrosamine
Dimethylnitrosamine: A nitrosamine derivative with alkylating, carcinogenic, and mutagenic properties. It causes serious liver damage and is a hepatocarcinogen in rodents. | 1.96 | 1 | 0 | nitrosamine | geroprotector;
mutagen |
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. | 9.19 | 5 | 0 | chloromethanes;
one-carbon compound | carcinogenic agent;
central nervous system drug;
inhalation anaesthetic;
non-polar solvent;
refrigerant |
hexachloroethane
[no description available] | 1.98 | 1 | 0 | chlorocarbon;
chloroethanes | carcinogenic agent;
refrigerant |
bromoacetate
[no description available] | 1.96 | 1 | 0 | | |
dimethylformamide
Dimethylformamide: A formamide in which the amino hydrogens are replaced by methyl groups.. N,N-dimethylformamide : A member of the class of formamides that is formamide in which the amino hydrogens are replaced by methyl groups. | 3.5 | 2 | 0 | formamides;
volatile organic compound | geroprotector;
hepatotoxic agent;
polar aprotic solvent |
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. | 3.07 | 1 | 0 | pentanol;
short-chain primary fatty alcohol | human metabolite;
plant metabolite |
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. | 4.73 | 9 | 0 | chloroethanes | polar solvent |
dichlorodiphenyldichloroethane
Dichlorodiphenyldichloroethane: An organochlorine insecticide that is slightly irritating to the skin. (From Merck Index, 11th ed, p482) | 3.54 | 9 | 0 | chlorophenylethane;
monochlorobenzenes;
organochlorine insecticide | xenobiotic metabolite |
perthane
perthane: structure | 2.33 | 2 | 0 | | |
methyl bromide
methyl bromide: used in ionization chambers, degreasing wool, extracting oils; insect fumigant; high concentrations can produce pulmonary edema,narcosis; chronic exposure can cause CNS depression,kidney injury; RN given refers to parent cpd; structure. bromomethane : A one-carbon compound in which the carbon is attached by single bonds to three hydrogen atoms and one bromine atom. It is produced naturally by marine algae. | 3.47 | 2 | 0 | bromohydrocarbon;
bromomethanes;
methyl halides | algal metabolite;
fumigant insecticide;
marine metabolite |
ethylene
Plastipore: high density polyethylene sponge biocompatible material; used as posts in dental bridges | 2.4 | 2 | 0 | alkene;
gas molecular entity | plant hormone;
refrigerant |
acetylene
[no description available] | 1.96 | 1 | 0 | alkyne;
gas molecular entity;
terminal acetylenic compound | |
methyl chloride
Methyl Chloride: A hydrocarbon used as an industrial solvent. It has been used as an aerosal propellent, as a refrigerant and as a local anesthetic. (From Martindale, The Extra Pharmacopoeia, 31st ed, p1403). chlorocarbon : Compounds consisting wholly of chlorine and carbon.. chloromethane : A one-carbon compound that is methane in which one of the hydrogens is replaced by a chloro group. | 1.96 | 1 | 0 | chloromethanes;
methyl halides | marine metabolite;
mutagen;
refrigerant |
methyl iodide
methyl iodide: RN given refers to unlabeled cpd with MF of CH3-I. iodomethane : A member of the class of iodomethanes that is methane in which one of the hydrogens is replaced by iodine. | 1.96 | 1 | 0 | iodomethanes;
methyl halides | fumigant insecticide |
methylamine
methyl group : An alkyl group that is the univalent group derived from methane by removal of a hydrogen atom. | 1.96 | 1 | 0 | methylamines;
one-carbon compound;
primary aliphatic amine | mouse metabolite |
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. | 1.98 | 1 | 0 | bromoalkane;
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. | 1.98 | 1 | 0 | halomethane | |
methylacetylene
methylacetylene: structure | 1.96 | 1 | 0 | alkyne;
gas molecular entity;
terminal acetylenic compound | |
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. | 5.74 | 28 | 0 | chloroethanes | antipruritic drug;
inhalation anaesthetic;
local anaesthetic |
vinyl chloride
Vinyl Chloride: A gas that has been used as an aerosol propellant and is the starting material for polyvinyl resins. Toxicity studies have shown various adverse effects, particularly the occurrence of liver neoplasms.. chloroethene : A monohaloethene that is ethene in which one of the hydrogens has been replaced by a chloro group. | 2.05 | 1 | 0 | chloroethenes;
gas molecular entity;
monohaloethene | carcinogenic agent |
ethylamine
ethylamine : A two-carbon primary aliphatic amine. | 1.96 | 1 | 0 | primary aliphatic amine | human 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. | 3.47 | 2 | 0 | aliphatic nitrile;
volatile organic compound | EC 3.5.1.4 (amidase) inhibitor;
NMR chemical shift reference compound;
polar aprotic solvent |
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. | 4 | 4 | 0 | chloromethanes;
volatile organic compound | carcinogenic agent;
polar aprotic solvent;
refrigerant |
difluoromethane
difluoromethane: structure given in first source | 1.96 | 1 | 0 | fluoromethanes | 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. | 1.98 | 1 | 0 | halomethane | environmental contaminant;
reagent |
2-propylamine
2-propylamine: RN given refers to parent cpd | 1.96 | 1 | 0 | alkylamines;
primary aliphatic amine | |
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. | 2.4 | 2 | 0 | chloroethenes | carcinogenic agent;
mouse metabolite;
mutagen |
1,1-difluoroethane
[no description available] | 1.96 | 1 | 0 | | |
1,1-difluoroethylene
1,1-difluoroethylene: structure | 1.96 | 1 | 0 | olefinic compound;
organofluorine compound | |
dichlorofluoromethane
[no description available] | 1.96 | 1 | 0 | | |
fluorocarbon 22
[no description available] | 1.96 | 1 | 0 | hydrochlorofluorocarbon | |
nitromethane
nitromethane: structure. nitromethane : A primary nitroalkane that is methane in which one of the hydrogens is replace by a nitro group. A polar solvent (b.p. 101 degreeC), it is an important starting material in organic synthesis. It is also used as a fuel for rockets and radio-controlled models. | 3.47 | 2 | 0 | primary nitroalkane;
volatile organic compound | EC 4.3.1.3 (histidine ammonia-lyase) inhibitor;
explosive;
NMR chemical shift reference compound;
polar aprotic solvent |
bromotrichloromethane
Bromotrichloromethane: A potent liver poison. In rats, bromotrichloromethane produces about three times the degree of liver microsomal lipid peroxidation as does carbon tetrachloride. | 1.98 | 1 | 0 | | |
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. | 3.07 | 1 | 0 | tertiary alcohol | human xenobiotic metabolite |
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. | 1.98 | 1 | 0 | chlorofluorocarbon;
halomethane | environmental contaminant;
NMR chemical shift reference compound;
NMR solvent;
refrigerant |
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. | 3.07 | 1 | 0 | aliphatic alcohol;
tertiary alcohol | protic solvent |
trifluoroethanol
Trifluoroethanol: A non-aqueous co-solvent that serves as tool to study protein folding. It is also used in various pharmaceutical, chemical and engineering applications. | 1.96 | 1 | 0 | fluoroalcohol | |
pentachloroethane
[no description available] | 1.98 | 1 | 0 | chloroethanes | non-polar solvent |
freon 114
Freon 114: InChIKey: DDMOUSALMHHKOS-UHFFFAOYSA-N | 1.96 | 1 | 0 | | |
perfluoroethane
[no description available] | 1.96 | 1 | 0 | fluoroalkane;
fluorocarbon | refrigerant |
isobutyl alcohol
isobutyl alcohol: RN given refers to parent cpd | 3.07 | 1 | 0 | alkyl alcohol;
primary alcohol | Saccharomyces cerevisiae metabolite |
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. | 3.48 | 2 | 0 | chloroalkane;
volatile organic compound | |
2,3-dichloro-1-propene
2,3-dichloro-1-propene: soil fumigant | 1.98 | 1 | 0 | | |
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. | 3.07 | 1 | 0 | secondary alcohol | |
methylethyl ketone
methylethyl ketone: solvent; colorless synthetic resins, smokeless powders; may be irritating to eyes, mucous membranes; may be toxic in high concentrations; structure. butanone : Any ketone that is butane substituted by an oxo group at unspecified position.. butan-2-one : A dialkyl ketone that is a four-carbon ketone carrying a single keto- group at position C-2. | 3.47 | 2 | 0 | butanone;
dialkyl ketone;
methyl ketone;
volatile organic compound | bacterial metabolite;
polar aprotic solvent |
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. | 3.48 | 2 | 0 | chloroethanes | |
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. | 4 | 4 | 0 | chloroethenes | inhalation anaesthetic;
mouse metabolite |
n-methylacetamide
N-methylacetamide: RN given refers to parent cpd. N-methylacetamide : A monocarboxylic acid amide that is the N-methyl derivative of acetamide. | 1.96 | 1 | 0 | acetamides;
monocarboxylic acid amide | metabolite |
methyl acetate
methyl acetate : An acetate ester resulting from the formal condensation of acetic acid with methanol. A low-boiling (57 degreeC) colourless, flammable liquid, it is used as a solvent for many resins and oils. | 1.96 | 1 | 0 | acetate ester;
methyl ester;
volatile organic compound | EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor;
fragrance;
polar aprotic solvent |
nitroethane
nitroethane : A nitroalkane that is ethane substituted by a nitro group. | 1.96 | 1 | 0 | primary nitroalkane | |
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. | 3.48 | 2 | 0 | chloroethanes | |
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. | 3.07 | 1 | 0 | trichlorobenzene | |
2-nitrotoluene
nitrotoluene : Any member of the class of toluenes bearing one or more nitro substituents on the benzene ring. | 3.07 | 1 | 0 | mononitrotoluene | carcinogenic agent;
environmental contaminant |
thymol
Thymol: A phenol obtained from thyme oil or other volatile oils used as a stabilizer in pharmaceutical preparations, and as an antiseptic (antibacterial or antifungal) agent.. thymol : A phenol that is a natural monoterpene derivative of cymene. | 3.07 | 1 | 0 | monoterpenoid;
phenols | volatile oil component |
quinoline
[no description available] | 3.07 | 1 | 0 | azaarene;
mancude organic heterobicyclic parent;
ortho-fused heteroarene;
quinolines | |
2-xylene
2-xylene: RN given refers to parent cpd. o-xylene : A xylene substituted by methyl groups at positions 1 and 2. | 3.07 | 1 | 0 | xylene | |
2-dichlorobenzene
2-dichlorobenzene: structure. 1,2-dichlorobenzene : A dichlorobenzene carrying chloro substituents at positions 1 and 2. | 3.07 | 1 | 0 | dichlorobenzene | hepatotoxic agent;
metabolite |
1,2,4,5-tetrachlorobenzene
1,2,4,5-tetrachlorobenzene : A tetrachlorobenzene carrying chloro groups at positions 1, 2, 4 and 5. | 3.07 | 1 | 0 | tetrachlorobenzene | |
1,2,3-trichloropropane
[no description available] | 1.98 | 1 | 0 | organochlorine compound | |
diethyl ketone
diethyl ketone: RN given refers to unlabeled parent cpd. pentan-3-one : A pentanone that is pentane carrying an oxo group at position 3. It has been isolated from Triatoma brasiliensis and Triatoma infestans. | 3.07 | 1 | 0 | pentanone | animal metabolite |
cyclopentanol
[no description available] | 3.07 | 1 | 0 | cyclopentanols | |
ethyl 2-methylpropanoate
ethyl isobutyrate : A fatty acid ethyl ester obtained by the formal condensation of isobutyric acid with ethanol. | 3.07 | 1 | 0 | fatty acid ethyl ester | plant metabolite |
benzenesulfonamide
[no description available] | 1.96 | 1 | 0 | sulfonamide | |
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. | 3.07 | 1 | 0 | phenols | allergen |
acetophenone
acetophenone : A methyl ketone that is acetone in which one of the methyl groups has been replaced by a phenyl group. | 3.07 | 1 | 0 | acetophenones | animal 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. | 3.47 | 2 | 0 | nitroarene;
nitrobenzenes | |
3-nitrotoluene
[no description available] | 1.96 | 1 | 0 | mononitrotoluene | |
3-dinitrobenzene
dinitrobenzene : Any member of the class of nitrobenzenes that consists of a benzene ring substituted by two nitro groups. A closed class.. 1,3-dinitrobenzene : A dinitrobenzene that is benzene disubstituted at positions 1 and 3 with nitro groups. | 1.96 | 1 | 0 | dinitrobenzene | neurotoxin |
anisole
anisole : A monomethoxybenzene that is benzene substituted by a methoxy group. | 3.47 | 2 | 0 | monomethoxybenzene | plant metabolite |
methylphenylsulfide
thioanisole : An aryl sulfide that is thiophenol in which the hydrogen of the thiol group has been replaced by a methyl group. | 1.96 | 1 | 0 | aryl sulfide;
benzenes | |
ethyl propionate
ethyl propionate: cholesterol gallstone solvent. ethyl propionate : A propanoate ester of ethanol. | 3.07 | 1 | 0 | propanoate ester | metabolite |
ethyl butyrate
ethyl butyrate : A butyrate ester resulting from the formal condensation of the hydroxy group of ethanol with the carboxy group of butyric acid. | 3.07 | 1 | 0 | butyrate ester | plant metabolite |
2,4-dimethylphenol
2,4-dimethylphenol: RN given refers to parent cpd. 2,4-xylenol : A member of the class of phenols that phenol substituted by methyl groups at positions 2 and 4. | 3.07 | 1 | 0 | aromatic fungicide;
phenols | disinfectant;
volatile oil component |
butane
butane : A straight chain alkane composed of 4 carbon atoms. | 2.05 | 1 | 0 | alkane;
gas molecular entity | food propellant;
refrigerant |
1-butene
but-1-ene : A butene with unsaturation at position 1. | 1.96 | 1 | 0 | butene | |
1-bromo-2-chloroethane
1-bromo-2-chloroethane : A haloalkane that is bromoethane substituted by chlorine at position 2. | 1.98 | 1 | 0 | haloalkane;
organobromine compound;
organochlorine compound | mutagen |
propylamine
propylamine : A member of the class of alkylamines that is propane substituted by an amino group at C-1. | 1.96 | 1 | 0 | alkylamines | |
acrylonitrile
[no description available] | 1.96 | 1 | 0 | aliphatic nitrile;
volatile organic compound | antifungal agent;
carcinogenic agent;
fungal metabolite;
mutagen;
polar aprotic solvent |
methyl formate
methyl formate: RN given refers to parent cpd. methyl formate : A formate ester resulting from the formal condensation of formic acid with methanol. A low-boiling (31.5 degreeC) colourless, flammable liquid, it has been used as a fumigant and larvicide for tobacco and food crops. | 3.07 | 1 | 0 | formate ester;
methyl ester;
volatile organic compound | fumigant;
insecticide;
polar aprotic solvent;
refrigerant |
2-pentanone
pentanone : Any ketone that is pentane substituted by an oxo group at unspecified position. | 3.07 | 1 | 0 | methyl ketone;
pentanone | plant metabolite |
methyl isobutyl ketone
[no description available] | 3.07 | 1 | 0 | ketone | |
3-xylene
m-xylene : A xylene carrying methyl groups at positions 1 and 3. | 3.07 | 1 | 0 | xylene | |
3-chloroaniline
3-chloroaniline: RN given refers to parent cpd | 1.96 | 1 | 0 | | |
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. | 3.07 | 1 | 0 | trichlorobenzene | |
bromobenzene
[no description available] | 1.96 | 1 | 0 | bromoarene;
bromobenzenes;
volatile organic compound | hepatotoxic agent;
mouse metabolite;
non-polar solvent |
chlorobenzene
[no description available] | 3.47 | 2 | 0 | monochlorobenzenes | 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. | 3.07 | 1 | 0 | cyclohexanols;
secondary alcohol | solvent |
cyclohexanone
[no description available] | 3.07 | 1 | 0 | cyclohexanones | human xenobiotic metabolite |
thiophenol
thiophenol : A thiol in which the sulfanyl group is attached to a phenyl group. | 1.96 | 1 | 0 | aryl thiol | |
propyl acetate
propyl acetate: affects aggression without affecting motor activity; RN given refers to parent cpd. propyl acetate : An acetate ester obtained by the formal condensation of acetic acid with propanol. | 3.07 | 1 | 0 | acetate ester | fragrance;
plant metabolite |
butyl bromide
[no description available] | 1.98 | 1 | 0 | | |
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. | 3.07 | 1 | 0 | alkane;
volatile organic compound | non-polar solvent;
refrigerant |
1-pentene
1-pentene: structure in first source | 3.07 | 1 | 0 | | |
butyl chloride
butyl chloride: structure | 3.48 | 2 | 0 | | |
ethyl vinyl ether
ethyl vinyl ether: structure | 1.96 | 1 | 0 | | |
ethyl formate
ethyl formate : A formate ester resulting from the formal condensation of formic acid with ethanol.. ethoxycarbonyl group : An organyl group of formula -COOEt. | 3.07 | 1 | 0 | ethyl ester;
formate ester | fumigant;
plant metabolite |
pyrroles
1H-pyrrole : A tautomer of pyrrole that has the double bonds at positions 2 and 4.. pyrrole : A five-membered monocyclic heteroarene comprising one NH and four CH units which forms the parent compound of the pyrrole group of compounds. Its five-membered ring structure has three tautomers. A 'closed class'.. azole : Any monocyclic heteroarene consisting of a five-membered ring containing nitrogen. Azoles can also contain one or more other non-carbon atoms, such as nitrogen, sulfur or oxygen. | 1.96 | 1 | 0 | pyrrole;
secondary amine | |
tetrahydrofuran
oxolane : A cyclic ether that is butane in which one hydrogen from each methyl group is substituted by an oxygen. | 3.07 | 1 | 0 | cyclic ether;
oxolanes;
saturated organic heteromonocyclic parent;
volatile organic compound | polar aprotic solvent |
isobutyl acetate
isobutyl acetate : The acetate ester of isobutanol. | 3.07 | 1 | 0 | acetate ester | Saccharomyces cerevisiae metabolite |
2-ethoxyethanol
2-ethoxyethanol : A hydroxyether that is the ethyl ether derivative of ethylene glycol. | 1.96 | 1 | 0 | glycol ether;
primary alcohol | protic solvent;
teratogenic agent |
2-octanone
2-octanone : A methyl ketone that is octane substituted by an oxo group at position 2. | 3.07 | 1 | 0 | methyl ketone | metabolite |
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. | 3.07 | 1 | 0 | hexanol;
primary alcohol | alarm pheromone;
antibacterial agent;
fragrance;
plant metabolite |
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. | 3.07 | 1 | 0 | heptanol;
primary alcohol | flavouring agent;
fragrance;
gap junctional intercellular communication inhibitor;
plant metabolite |
propylene
propylene: structure | 1.96 | 1 | 0 | alkene;
gas molecular entity | refrigerant;
xenobiotic |
dimethyl ether
dimethyl ether : An ether in which the oxygen atom is connected to two methyl groups. | 1.96 | 1 | 0 | ether | |
2,2,2-trichloroethanol
[no description available] | 1.96 | 1 | 0 | chloroethanol | mouse metabolite |
cyclopentanone
[no description available] | 3.07 | 1 | 0 | cyclopentanones | Maillard reaction product |
2-naphthol
2-naphthol: RN given refers to parent cpd. 2-naphthol : A naphthol carrying a hydroxy group at position 2.. naphthols : Any hydroxynaphthalene derivative that has a single hydroxy substituent. | 3.07 | 1 | 0 | naphthol | antinematodal drug;
genotoxin;
human urinary metabolite;
human xenobiotic metabolite;
mouse metabolite;
radical scavenger |
ethyl acetate
ethyl acetate : The acetate ester formed between acetic acid and ethanol. | 3.47 | 2 | 0 | acetate ester;
ethyl ester;
volatile organic compound | EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor;
metabolite;
polar aprotic solvent;
Saccharomyces cerevisiae metabolite |
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. | 1.98 | 1 | 0 | chloroalkane;
chlorohydrocarbon | environmental contaminant;
nematicide |
dibutyl ether
[no description available] | 3.07 | 1 | 0 | | |
cycloguanil
cycloguanil: the active metabolite of proguanil; antifolate drug; structure in first source. cycloguanil : A triazine in which a 1,6-dihydro-1,3,5-triazine ring is substituted at N-1 by a 4-chlorophenyl group, at C-2 and -4 by amino groups and at C-6 by gem-dimethyl groups. A dihydrofolate reductase inhibitor, it is a metabolite of the antimalarial drug proguanil. | 1.96 | 1 | 0 | triazines | antifolate;
antiinfective agent;
antimalarial;
antiparasitic agent;
antiprotozoal drug;
EC 1.5.1.3 (dihydrofolate reductase) inhibitor |
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. | 1.96 | 1 | 0 | ethyl sulfide | |
2-fluoroethanol
[no description available] | 1.96 | 1 | 0 | | |
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. | 1.96 | 1 | 0 | monofluorobenzenes | NMR chemical shift reference compound |
propadiene
[no description available] | 1.96 | 1 | 0 | allenes | |
dimethylacetylene
dimethylacetylene: structure in source | 1.96 | 1 | 0 | | |
1-chloro-2-methylpropene
[no description available] | 1.98 | 1 | 0 | organochlorine compound | |
Ethyl pentanoate
ethyl valerate: a green apple flavoring agent | 3.07 | 1 | 0 | fatty acid ester | |
1,2-dichloroethylene
1,2-dichloroethylene: RN given refers to cpd without isomeric designation | 2.05 | 1 | 0 | chloroethenes | |
1,3-dichlorobenzene
1,3-dichlorobenzene : A dichlorobenzene carrying chloro substituents at positions 1 and 3. | 3.07 | 1 | 0 | dichlorobenzene | |
1-chlorohexane
[no description available] | 1.98 | 1 | 0 | | |
3-chloro-2-methylprop-1-ene
[no description available] | 1.98 | 1 | 0 | organochlorine compound | |
nitrosobenzene
[no description available] | 1.96 | 1 | 0 | benzenes;
nitroso compound | xenobiotic metabolite |
iodobenzene
iodobenzene: RN given refers to unlabeled parent cpd | 1.96 | 1 | 0 | | |
fluoromethane
fluoromethane: RN given refers to parent cpd. fluorocarbon : Compounds consisting wholly of fluorine and carbon.. fluoromethane : A member of the class of fluoromethanes that is methane in which a single hydrogen is substituted by a fluorine atom. | 1.96 | 1 | 0 | fluorohydrocarbon;
fluoromethanes;
methyl halides | refrigerant |
2,2-dichloropropane
2,2-dichloropropane: a water pollutant | 1.98 | 1 | 0 | | |
diisopropylnitrosamine
[no description available] | 1.96 | 1 | 0 | | |
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. | 3.07 | 1 | 0 | pentachlorobenzenes | persistent organic pollutant |
2-hexanol
hexan-2-ol : A hexanol in which the hydroxy group is at position 2. | 3.07 | 1 | 0 | hexanol;
secondary alcohol | human metabolite;
plant metabolite;
semiochemical |
amyl acetate
amyl acetate: sources do not specify n-isomer. pentyl acetate : An acetate ester of pentanol. | 3.07 | 1 | 0 | acetate ester | metabolite |
1,1,1,2-tetrachloroethane
1,1,1,2-tetrachloroethane: see also record for tetrachloroethane | 1.98 | 1 | 0 | chloroethanes | |
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. | 3.07 | 1 | 0 | tetrachlorobenzene | |
1,2,3,5-tetrachlorobenzene
1,2,3,5-tetrachlorobenzene : A tetrachlorobenzene carrying chloro groups at positions 1, 2, 3 and 5. | 3.07 | 1 | 0 | tetrachlorobenzene | |
methylnitrosourea
Methylnitrosourea: A nitrosourea compound with alkylating, carcinogenic, and mutagenic properties.. N-methyl-N-nitrosourea : A member of the class of N-nitrosoureas that is urea in which one of the nitrogens is substituted by methyl and nitroso groups. | 1.96 | 1 | 0 | N-nitrosoureas | alkylating agent;
carcinogenic agent;
mutagen;
teratogenic agent |
methyl phenyl sulfoxide
(methylsulfinyl)benzene : A sulfoxide resulting from the formal oxidation of the sulfur atom of thioanisole. | 1.96 | 1 | 0 | benzenes;
sulfoxide | |
2,5-dihydrofuran
2,5-dihydrofuran: structure in first source | 1.96 | 1 | 0 | | |
4,6-diamino-2,2-dimethyl-1,2-dihydro-1-phenyl-s-triazine
4,6-diamino-2,2-dimethyl-1,2-dihydro-1-phenyl-s-triazine: structure in first source | 1.96 | 1 | 0 | | |
diaveridine
diaveridine: RN given refers to parent cpd; structure. diaveridine : An aminopyrimidine in which the pyrimidine ring carries amino substituents at C-2 and C-4 and a 3,4-dimethoxybenzyl group at C-5. A folic acid antagonist, it is used as a synergist with sulfonamides against the parasitic Eimeria species. | 1.96 | 1 | 0 | aminopyrimidine | antiparasitic agent;
drug allergen |
acetylglucosamine
Acetylglucosamine: The N-acetyl derivative of glucosamine.. N-acetyl-beta-D-glucosamine : An N-acetyl-D-glucosamine having beta-configuration at the anomeric centre. | 2 | 1 | 0 | N-acetyl-D-glucosamine | epitope |
butyl acetate
butyl acetate: structure. butyl acetate : The acetate ester of butanol. | 3.07 | 1 | 0 | acetate ester | metabolite |
chlorodibromomethane
[no description available] | 1.98 | 1 | 0 | organochlorine compound | |
tetrachloroethylene
Tetrachloroethylene: A chlorinated hydrocarbon used as an industrial solvent and cooling liquid in electrical transformers. It is a potential carcinogen. | 2.68 | 3 | 0 | chlorocarbon;
chloroethenes | nephrotoxic agent |
trichloroacetamide
[no description available] | 1.96 | 1 | 0 | | |
trifluoroacetamide
[no description available] | 1.96 | 1 | 0 | | |
5-iodouracil
5-iodouracil: RN given refers to parent cpd. 5-iodouracil : An organoiodine compound consisting of uracil having an iodo substituent at the 5-position. | 1.96 | 1 | 0 | organoiodine compound | antimetabolite |
2,4-diamino-5-benzylpyrimidine
2,4-diamino-5-benzylpyrimidine: structure given in first source | 1.96 | 1 | 0 | | |
carbodiimides
Carbodiimides: Compounds with the general formula RN=C=NR, where R is a hydrocarbyl group.. methanediimine : A carbodiimide in which both nitrogens are unsubstituted. | 1.96 | 1 | 0 | carbodiimide | |
thiourea
Thiourea: A photographic fixative used also in the manufacture of resins. According to the Fourth Annual Report on Carcinogens (NTP 85-002, 1985), this substance may reasonably be anticipated to be a carcinogen (Merck Index, 9th ed). Many of its derivatives are ANTITHYROID AGENTS and/or FREE RADICAL SCAVENGERS.. thiourea : The simplest member of the thiourea class, consisting of urea with the oxygen atom substituted by sulfur. | 1.96 | 1 | 0 | one-carbon compound;
thioureas;
ureas | antioxidant;
chromophore |
n-ethylthiourea
[no description available] | 1.96 | 1 | 0 | thioureas | |
5-nitroso-salicylate
5-nitroso-salicylate: metabolite of 5-aminosalicylic acid | 1.96 | 1 | 0 | hydroxybenzoic acid | |
1-palmitoyl-2-oleoylphosphatidylcholine
1-palmitoyl-2-oleoylphosphatidylcholine: RN given refers to (Z)-isomer | 2.1 | 1 | 0 | | |
acid phosphatase
Acid Phosphatase: An enzyme that catalyzes the conversion of an orthophosphoric monoester and water to an alcohol and orthophosphate. EC 3.1.3.2. | 2 | 1 | 0 | | |
phosphatidylcholines
Phosphatidylcholines: Derivatives of PHOSPHATIDIC ACIDS in which the phosphoric acid is bound in ester linkage to a CHOLINE moiety. | 2.1 | 1 | 0 | 1,2-diacyl-sn-glycero-3-phosphocholine | |
mannans
[no description available] | 2.25 | 1 | 0 | | |