| Substance | Relationship Strength | Studies | Trials | Classes | Roles |
|---|
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. | 3.81 | 3 | 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. | 4.5 | 7 | 0 | trichlorobenzene | |
acetone
methyl ketone : A ketone of formula RC(=O)CH3 (R =/= H). | 3.07 | 1 | 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] | 3.98 | 4 | 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 |
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). | 2.51 | 2 | 0 | alkane;
gas molecular entity;
mononuclear parent hydride;
one-carbon compound | bacterial metabolite;
fossil fuel;
greenhouse gas |
chlorine
chloride : A halide anion formed when chlorine picks up an electron to form an an anion. | 2.4 | 2 | 0 | halide anion;
monoatomic chlorine | cofactor;
Escherichia coli metabolite;
human metabolite |
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. | 3.07 | 1 | 0 | cresol | human xenobiotic metabolite |
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. | 2.04 | 1 | 0 | alkane | xenobiotic |
dimethyl sulfoxide
Dimethyl Sulfoxide: A highly polar organic liquid, that is used widely as a chemical solvent. Because of its ability to penetrate biological membranes, it is used as a vehicle for topical application of pharmaceuticals. It is also used to protect tissue during CRYOPRESERVATION. Dimethyl sulfoxide shows a range of pharmacological activity including analgesia and anti-inflammation.. dimethyl sulfoxide : A 2-carbon sulfoxide in which the sulfur atom has two methyl substituents. | 2.38 | 2 | 0 | sulfoxide;
volatile organic compound | alkylating agent;
antidote;
Escherichia coli metabolite;
geroprotector;
MRI contrast agent;
non-narcotic analgesic;
polar aprotic solvent;
radical scavenger |
hydrogen
Hydrogen: The first chemical element in the periodic table with atomic symbol H, and atomic number 1. Protium (atomic weight 1) is by far the most common hydrogen isotope. Hydrogen also exists as the stable isotope DEUTERIUM (atomic weight 2) and the radioactive isotope TRITIUM (atomic weight 3). Hydrogen forms into a diatomic molecule at room temperature and appears as a highly flammable colorless and odorless gas.. dihydrogen : An elemental molecule consisting of two hydrogens joined by a single bond. | 2.46 | 2 | 0 | elemental hydrogen;
elemental molecule;
gas molecular entity | antioxidant;
electron donor;
food packaging gas;
fuel;
human 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. | 3.07 | 1 | 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] | 3.5 | 2 | 0 | naphthalenes;
ortho-fused bicyclic arene | apoptosis inhibitor;
carcinogenic agent;
environmental contaminant;
mouse metabolite;
plant metabolite;
volatile oil component |
nickel
Nickel: A trace element with the atomic symbol Ni, atomic number 28, and atomic weight 58.69. It is a cofactor of the enzyme UREASE.. nickel ion : A nickel atom having a net electric charge.. nickel atom : Chemical element (nickel group element atom) with atomic number 28. | 2.07 | 1 | 0 | metal allergen;
nickel group element atom | epitope;
micronutrient |
niacinamide
nicotinamide : A pyridinecarboxamide that is pyridine in which the hydrogen at position 3 is replaced by a carboxamide group. | 2.04 | 1 | 0 | pyridine 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 |
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 |
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. | 2.04 | 1 | 0 | pyrimidinemonocarboxylic acid | Escherichia 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. | 2.04 | 1 | 0 | aminobenzoic acid;
aromatic amino-acid zwitterion | allergen;
Escherichia coli metabolite;
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.' | 3.5 | 2 | 0 | ortho-fused polycyclic arene;
ortho-fused tricyclic hydrocarbon;
phenanthrenes | environmental contaminant;
mouse metabolite |
phenol
[no description available] | 3.5 | 2 | 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'. | 3.07 | 1 | 0 | azaarene;
mancude organic heteromonocyclic parent;
monocyclic heteroarene;
pyridines | environmental contaminant;
NMR chemical shift reference compound |
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. | 2.04 | 1 | 0 | aliphatic sulfide | algal 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. | 2.04 | 1 | 0 | primary 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. | 3.8 | 3 | 0 | methylbenzene;
toluenes;
volatile organic compound | cholinergic antagonist;
fuel additive;
neurotoxin;
non-polar solvent |
3-methylcholanthrene
Methylcholanthrene: A carcinogen that is often used in experimental cancer studies.. 3-methylcholanthrene : A pentacyclic ortho- and peri-fused polycyclic arene consisting of a dihydrocyclopenta[ij]tetraphene ring system with a methyl substituent at the 3-position. | 1.97 | 1 | 0 | ortho- and peri-fused polycyclic arene | aryl hydrocarbon receptor agonist;
carcinogenic 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. | 2.04 | 1 | 0 | ortho- and peri-fused polycyclic arene | carcinogenic agent;
mouse metabolite |
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. | 3.07 | 1 | 0 | ether;
volatile organic compound | inhalation anaesthetic;
non-polar solvent;
refrigerant |
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 |
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. | 2.04 | 1 | 0 | 1,4-naphthoquinones;
vitamin K | angiogenesis inhibitor;
antineoplastic agent;
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor;
human urinary metabolite;
nutraceutical |
metyrapone
Metyrapone: An inhibitor of the enzyme STEROID 11-BETA-MONOOXYGENASE. It is used as a test of the feedback hypothalamic-pituitary mechanism in the diagnosis of CUSHING SYNDROME.. metyrapone : An aromatic ketone that is 3,3-dimethylbutan-2-one in which the methyl groups at positions 1 and 4 are replaced by pyridin-3-yl groups. A steroid 11beta-monooxygenase (EC 1.14.15.4) inhibitor, it is used in the diagnosis of adrenal insufficiency. | 1.97 | 1 | 0 | aromatic ketone | antimetabolite;
diagnostic agent;
EC 1.14.15.4 (steroid 11beta-monooxygenase) inhibitor |
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. | 5.74 | 16 | 0 | dichlorobenzene | insecticide |
phenobarbital
Phenobarbital: A barbituric acid derivative that acts as a nonselective central nervous system depressant. It potentiates GAMMA-AMINOBUTYRIC ACID action on GABA-A RECEPTORS, and modulates chloride currents through receptor channels. It also inhibits glutamate induced depolarizations.. phenobarbital : A member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by ethyl and phenyl groups. | 3.76 | 3 | 0 | barbiturates | anticonvulsant;
drug allergen;
excitatory amino acid antagonist;
sedative |
proadifen
Proadifen: An inhibitor of drug metabolism and CYTOCHROME P-450 ENZYME SYSTEM activity. | 1.97 | 1 | 0 | diarylmethane | |
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. | 2.04 | 1 | 0 | benzoate ester;
substituted aniline;
tertiary amino compound | central nervous system depressant;
drug allergen;
local anaesthetic;
peripheral nervous system drug |
1,2,5,6-dibenzanthracene
1,2,5,6-dibenzanthracene: RN given refers to parent cpd | 2.04 | 1 | 0 | ortho-fused polycyclic arene | mutagen |
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. | 4.3 | 3 | 0 | chlorocarbon;
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. | 2.04 | 1 | 0 | ortho-fused polycyclic arene;
tetraphenes | |
2,3,4,6-tetrachlorophenol
2,3,4,6-tetrachlorophenol: RN given refers to parent cpd; see also record for tetrachlorophenol with locants for chloro groups not specified. 2,3,4,6-tetrachlorophenol : A tetrachlorophenol in which the chlorines are located at positions 2, 3, 4, and 6. | 2.82 | 3 | 0 | tetrachlorophenol | xenobiotic metabolite |
adenosine monophosphate
Adenosine Monophosphate: Adenine nucleotide containing one phosphate group esterified to the sugar moiety in the 2'-, 3'-, or 5'-position. | 2.04 | 1 | 0 | adenosine 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 |
aniline
[no description available] | 3.07 | 1 | 0 | anilines;
primary arylamine | |
chloroform
Chloroform: A commonly used laboratory solvent. It was previously used as an anesthetic, but was banned from use in the U.S. due to its suspected carcinogenicity.. chloroform : A one-carbon compound that is methane in which three of the hydrogens are replaced by chlorines. | 3.52 | 2 | 0 | chloromethanes;
one-carbon compound | carcinogenic agent;
central nervous system drug;
inhalation anaesthetic;
non-polar solvent;
refrigerant |
dimethyl sulfone
[no description available] | 2.38 | 2 | 0 | sulfone | |
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. | 3.07 | 1 | 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. | 4.03 | 4 | 0 | chloroethanes | polar solvent |
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. | 3.07 | 1 | 0 | bromohydrocarbon;
bromomethanes;
methyl halides | algal metabolite;
fumigant insecticide;
marine metabolite |
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. | 3.5 | 2 | 0 | chloroethanes | antipruritic drug;
inhalation anaesthetic;
local anaesthetic |
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. | 3.07 | 1 | 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. | 3.07 | 1 | 0 | chloromethanes;
volatile organic compound | carcinogenic agent;
polar aprotic solvent;
refrigerant |
1,1-dichloroethane
[no description available] | 3.07 | 1 | 0 | organochlorine compound | |
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. | 3.07 | 1 | 0 | primary nitroalkane;
volatile organic compound | EC 4.3.1.3 (histidine ammonia-lyase) inhibitor;
explosive;
NMR chemical shift reference compound;
polar aprotic solvent |
tert-butyl alcohol
tert-Butyl Alcohol: An isomer of butanol that contains a tertiary butyl group that consists of three methyl groups, each separately attached to a central (tertiary) carbon.. tert-butanol : A tertiary alcohol alcohol that is isobutane substituted by a hydroxy group at position 2. | 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. | 2.04 | 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 |
pentachloroethane
[no description available] | 2.04 | 1 | 0 | chloroethanes | non-polar solvent |
isopentane
[no description available] | 2.04 | 1 | 0 | alkane | refrigerant |
isoprene
isoprene: used in manufacture of ''synthetic'' rubber, butyl rubber; copolymer in production of elastomers; structure. isoprene : A hemiterpene with the formula CH2=C(CH3)CH=CH2; the monomer of natural rubber and a common structure motif to the isoprenoids, a large class of other naturally occurring compounds. | 2.06 | 1 | 0 | alkadiene;
hemiterpene;
volatile organic compound | plant metabolite |
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. | 3.07 | 1 | 0 | chloroalkane;
volatile organic compound | |
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. | 3.07 | 1 | 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. | 3.51 | 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. | 3.5 | 2 | 0 | chloroethenes | inhalation 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. | 3.5 | 2 | 0 | chloroethanes | |
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. | 2.04 | 1 | 0 | pantothenic acid;
vitamin B5 | antidote to curare poisoning;
geroprotector;
human blood serum metabolite |
acenaphthene
[no description available] | 2.04 | 1 | 0 | acenaphthenes | |
7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione
[no description available] | 2.04 | 1 | 0 | flavin | |
1-nitronaphthalene
1-nitronaphthalene: RN given refers to cpd with locant for nitro moiety in 1 position. 1-nitronaphthalene : A mononitronaphthalene substituted by a nitro group at position 1.. mononitronaphthalene : A nitronaphthalene carrying a single nitro group at unspecified position.. nitronaphthalene : A nitroarene that is naphthalene substituted by at least one nitro group. | 3.09 | 1 | 0 | mononitronaphthalene | environmental contaminant;
mouse metabolite |
fluorene
[no description available] | 2.04 | 1 | 0 | ortho-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. | 9.36 | 6 | 0 | trichlorobenzene | |
hexamethylbenzene
hexamethylbenzene : A methylbenzene that is benzene in which all six hydrogens have been replaced by methyl groups. | 2.04 | 1 | 0 | methylbenzene | |
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 |
1-methylnaphthalene
1-methylnaphthalene : A methylnaphthalene carrying a methyl substituent at position 1. | 2.04 | 1 | 0 | methylnaphthalene | carcinogenic 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 | 2.04 | 1 | 0 | | |
quinoline
[no description available] | 3.07 | 1 | 0 | azaarene;
mancude organic heterobicyclic parent;
ortho-fused heteroarene;
quinolines | |
2-methylnaphthalene
2-methylnaphthalene: RN given refers to parent cpd. 2-methylnaphthalene : A methylnaphthalene carrying a methyl substituent at position 2. | 2.04 | 1 | 0 | methylnaphthalene | |
2-chloronaphthalene
2-chloronaphthalene: structure in first source | 2.04 | 1 | 0 | | |
naphthacene
tetracene : An acene that consists of four ortho-fused benzene rings in a rectilinear arrangement. | 2.04 | 1 | 0 | acene;
tetracenes | |
diphenyl
diphenyl: RN given refers to unlabeled cpd; structure | 2.04 | 1 | 0 | aromatic fungicide;
benzenes;
biphenyls | antifungal agrochemical;
antimicrobial food preservative |
2-xylene
2-xylene: RN given refers to parent cpd. o-xylene : A xylene substituted by methyl groups at positions 1 and 2. | 3.5 | 2 | 0 | xylene | |
2-chlorotoluene
2-chlorotoluene: RN given refers to parent cpd | 2.44 | 2 | 0 | | |
2-dichlorobenzene
2-dichlorobenzene: structure. 1,2-dichlorobenzene : A dichlorobenzene carrying chloro substituents at positions 1 and 2. | 6.68 | 23 | 0 | dichlorobenzene | hepatotoxic agent;
metabolite |
pseudocumene
1,2,4-trimethylbenzene : A trimethylbenzene carrying methyl groups at positions 1, 2 and 4. | 2.04 | 1 | 0 | trimethylbenzene | neurotoxin |
durene
durene: structure. durene : A tetramethylbenzene carrying methyl groups at positions 1, 2, 4 and 5. | 2.04 | 1 | 0 | tetramethylbenzene | |
1,2,4,5-tetrachlorobenzene
1,2,4,5-tetrachlorobenzene : A tetrachlorobenzene carrying chloro groups at positions 1, 2, 4 and 5. | 3.5 | 2 | 0 | tetrachlorobenzene | |
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 |
tert-butylbenzene
[no description available] | 2.04 | 1 | 0 | | |
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 |
cumene
cumene : An alkylbenzene that is benzene carrying an isopropyl group. | 2.04 | 1 | 0 | alkylbenzene | |
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. | 3.5 | 2 | 0 | nitroarene;
nitrobenzenes | |
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. | 2.75 | 3 | 0 | dinitrobenzene | neurotoxin |
4-cymene
4-cymene: structure. p-cymene : A monoterpene that is toluene substituted by an isopropyl group at position 4. | 2.04 | 1 | 0 | monoterpene;
toluenes | human urinary metabolite;
plant metabolite;
volatile oil component |
ethylbenzene
[no description available] | 2.04 | 1 | 0 | alkylbenzene | |
anisole
anisole : A monomethoxybenzene that is benzene substituted by a methoxy group. | 3.07 | 1 | 0 | monomethoxybenzene | plant metabolite |
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. | 2.04 | 1 | 0 | diphenylethane | |
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. | 2.04 | 1 | 0 | alkylbenzene | |
n-butylbenzene
butylbenzene : An alkylbenzene that is benzene substituted by a butyl group at position 1. | 2.04 | 1 | 0 | alkylbenzene | |
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 |
1,4-dibromobenzene
[no description available] | 2.04 | 1 | 0 | dibromobenzene | |
4-xylene
p-xylene : A xylene with methyl groups at positions 1 and 4. | 2.04 | 1 | 0 | xylene | |
4-chlorotoluene
4-chlorotoluene: RN given refers to unlabeled cpd | 2.04 | 1 | 0 | monochlorobenzenes | |
4-chloroaniline
4-chloroaniline: RN given refers to parent cpd; structure. 4-chloroaniline : A chloroaniline in which the chloro atom is para to the aniline amino group. | 2.03 | 1 | 0 | chloroaniline;
monochlorobenzenes | |
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. | 2.04 | 1 | 0 | bromoalkane;
bromohydrocarbon | algal metabolite;
carcinogenic agent;
fumigant;
marine metabolite;
mouse metabolite;
mutagen |
butane
butane : A straight chain alkane composed of 4 carbon atoms. | 2.04 | 1 | 0 | alkane;
gas molecular entity | food propellant;
refrigerant |
1-butene
but-1-ene : A butene with unsaturation at position 1. | 2.04 | 1 | 0 | butene | |
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-methylpentane
Hexanes: Six-carbon saturated hydrocarbon group of the methane series. Include isomers and derivatives. Various polyneuropathies are caused by hexane poisoning. | 2.04 | 1 | 0 | alkane | |
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. | 3.5 | 2 | 0 | xylene | |
mesitylene
mesitylene: structure. 1,3,5-trimethylbenzene : A trimethylbenzene carrying methyl substituents at positions 1, 3 and 5. | 2.04 | 1 | 0 | trimethylbenzene | |
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. | 3.5 | 2 | 0 | trichlorobenzene | |
bromobenzene
[no description available] | 2.04 | 1 | 0 | bromoarene;
bromobenzenes;
volatile organic compound | hepatotoxic agent;
mouse metabolite;
non-polar solvent |
chlorobenzene
[no description available] | 9.5 | 7 | 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 |
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 |
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. | 3.5 | 2 | 0 | alkane;
volatile organic compound | non-polar solvent;
refrigerant |
1-pentene
1-pentene: structure in first source | 3.5 | 2 | 0 | | |
butyl chloride
butyl chloride: structure | 3.5 | 2 | 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 |
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 |
thiophenes
Thiophenes: A monocyclic heteroarene furan in which the oxygen atom is replaced by a sulfur.. thiophenes : Compounds containing at least one thiophene ring. | 2.11 | 1 | 0 | mancude organic heteromonocyclic parent;
monocyclic heteroarene;
thiophenes;
volatile organic compound | non-polar solvent |
isobutyl acetate
isobutyl acetate : The acetate ester of isobutanol. | 3.07 | 1 | 0 | acetate ester | Saccharomyces cerevisiae metabolite |
n-hexane
hexane : An unbranched alkane containing six carbon atoms. | 2.04 | 1 | 0 | alkane;
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. | 2.04 | 1 | 0 | cycloalkane;
volatile organic compound | non-polar solvent |
cyclohexene
cyclohexene : A cycloalkene that is cylohexane with a single double bond. | 2.04 | 1 | 0 | cycloalkene | |
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 |
nonane
iotrochotin: toxin from the Caribbean sponge Iotrochota birotulata, which selectively permeabilizes synaptosomes. nonane : A straight chain alkane composed of 9 carbon atoms. | 2.04 | 1 | 0 | alkane | plant metabolite;
volatile oil component |
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. | 2.69 | 3 | 0 | aromatic 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. | 2.04 | 1 | 0 | acene;
anthracenes;
ortho-fused tricyclic hydrocarbon | |
2,4-dichlorophenol
2,4-dichlorophenol: RN given refers to unlabeled parent+ cpd; structure. 2,4-dichlorophenol : A dichlorophenol that is phenol carrying chloro substituents at positions 2 and 4. | 2.48 | 2 | 0 | dichlorophenol | |
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. | 3.07 | 1 | 0 | acetate ester;
ethyl ester;
volatile organic compound | EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor;
metabolite;
polar aprotic solvent;
Saccharomyces cerevisiae metabolite |
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). | 2.04 | 1 | 0 | alkane;
volatile organic compound | non-polar solvent;
plant metabolite |
dibutyl ether
[no description available] | 3.07 | 1 | 0 | | |
1,12-benzoperylene
1,12-benzoperylene: structure; see also record for benzoperylene | 2.04 | 1 | 0 | ortho- 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. | 2.04 | 1 | 0 | ortho- and peri-fused polycyclic arene | carcinogenic 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. | 2.04 | 1 | 0 | ortho- and peri-fused polycyclic arene;
perylenes | |
benzo(j)fluoranthene
benzo(j)fluoranthene: dihydrodiol metabolites identified as mutagens; structure given in first source | 2.04 | 1 | 0 | naphthalenes | |
benzo(b)fluoranthene
benzo[b]fluoranthene : An ortho- and peri-fused polycyclic arene that consists of a benzene ring fused with a acephenanthrylene ring. | 2.04 | 1 | 0 | ortho- and peri-fused polycyclic arene | mutagen |
fluoranthene
fluoranthene: structure. fluoranthene : An ortho- and peri-fused polycyclic arene consisting of a naphthalene and benzene unit connected by a five-membered ring. | 2.04 | 1 | 0 | ortho- and peri-fused polycyclic arene | |
benzo(k)fluoranthene
[no description available] | 2.04 | 1 | 0 | naphthalenes | |
triphenylene
triphenylene: structure. triphenylene : An ortho-fused polycyclic arene consisting of four fused benzene rings. | 2.04 | 1 | 0 | ortho-fused polycyclic arene | |
chrysene
chrysene: structure in Merck Index, 9th ed, #2252. chrysene : An ortho-fused polycyclic arene found commonly in the coal tar. | 2.04 | 1 | 0 | ortho-fused polycyclic arene | plant metabolite |
dibenzo(aj)anthracene
dibenzo(aj)anthracene: structure in first source | 2.04 | 1 | 0 | phenanthrenes | |
benzo(a)fluorene
benzo(a)fluorene: structure in first source | 2.04 | 1 | 0 | carbotetracyclic compound | |
benzo(b)fluorene
benzo(b)fluorene: structure in first source | 2.04 | 1 | 0 | carbotetracyclic compound | |
adamantane
Adamantane: A tricyclo bridged hydrocarbon. | 2.04 | 1 | 0 | adamantanes;
polycyclic alkane | |
cyclopentane
Cyclopentanes: A group of alicyclic hydrocarbons with the general formula R-C5H9.. cyclopentanes : Cyclopentane and its derivatives formed by substitution. | 2.04 | 1 | 0 | cycloalkane;
cyclopentanes;
volatile organic compound | non-polar solvent |
oxazoles
Oxazoles: Five-membered heterocyclic ring structures containing an oxygen in the 1-position and a nitrogen in the 3-position, in distinction from ISOXAZOLES where they are at the 1,2 positions.. 1,3-oxazole : A five-membered monocyclic heteroarene that is an analogue of cyclopentadiene with O in place of CH2 at position 1 and N in place of CH at position 3.. oxazole : An azole based on a five-membered heterocyclic aromatic skeleton containing one N and one O atom. | 1.98 | 1 | 0 | 1,3-oxazoles;
mancude organic heteromonocyclic parent;
monocyclic heteroarene | |
cyclooctane
[no description available] | 2.04 | 1 | 0 | | |
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. | 2.04 | 1 | 0 | ethyl 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. | 2.04 | 1 | 0 | monofluorobenzenes | NMR chemical shift reference compound |
cholanthrene
cholanthrene: structure given in first source | 2.04 | 1 | 0 | | |
menadiol
[no description available] | 2.04 | 1 | 0 | methylnaphthalenes;
naphthalenediols;
naphthohydroquinone | |
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. | 2.04 | 1 | 0 | trimethylbenzene | neurotoxin;
plant metabolite |
Ethyl pentanoate
ethyl valerate: a green apple flavoring agent | 3.07 | 1 | 0 | fatty acid ester | |
1-chloropropane
1-chloropropane: structure in first source | 2.04 | 1 | 0 | | |
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. | 2.04 | 1 | 0 | alkane;
volatile organic compound | fuel additive;
nephrotoxin;
non-polar solvent |
1-chlorohexane
[no description available] | 2.04 | 1 | 0 | | |
1,4-dimethylnaphthalene
1,4-dimethylnaphthalene : A dimethylnaphthalene carrying methyl groups at positions 1 and 4. | 2.04 | 1 | 0 | dimethylnaphthalene | |
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. | 2.04 | 1 | 0 | dimethylnaphthalene | environmental 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. | 2.04 | 1 | 0 | dibromobenzene | |
3,5-dichlorophenol
3,5-dichlorophenol : A dichlorophenol in which the two chloro substituents are located at positions 3 and 5. | 2.6 | 1 | 0 | dichlorophenol | |
iodobenzene
iodobenzene: RN given refers to unlabeled parent cpd | 2.04 | 1 | 0 | | |
1-hexene
1-hexene: structure in first source. 1-hexene : An alkene that is hexane carrying a double bond at position 1. | 2.04 | 1 | 0 | alkene | |
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. | 4.01 | 4 | 0 | pentachlorobenzenes | persistent organic pollutant |
2-methylanthracene
2-methylanthracene: structure given in first source | 2.04 | 1 | 0 | | |
acetylcysteine
N-acetyl-L-cysteine : An N-acetyl-L-amino acid that is the N-acetylated derivative of the natural amino acid L-cysteine. | 1.96 | 1 | 0 | acetylcysteine;
L-cysteine derivative;
N-acetyl-L-amino acid | antidote to paracetamol poisoning;
antiinfective agent;
antioxidant;
antiviral drug;
ferroptosis inhibitor;
geroprotector;
human metabolite;
mucolytic;
radical scavenger;
vulnerary |
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 |
1,2,3,4-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. | 3.5 | 2 | 0 | tetrachlorobenzene | |
1,2,3,5-tetrachlorobenzene
1,2,3,5-tetrachlorobenzene : A tetrachlorobenzene carrying chloro groups at positions 1, 2, 3 and 5. | 3.79 | 3 | 0 | tetrachlorobenzene | |
9-methylanthracene
[no description available] | 2.04 | 1 | 0 | | |
9,10-dimethylanthracene
9,10-dimethylanthracene: RN given refers to parent ion | 2.04 | 1 | 0 | | |
undecane
undecane : A straight-chain alkane with 11 carbon atoms. | 2.04 | 1 | 0 | alkane | |
manganese dioxide
[no description available] | 1.99 | 1 | 0 | manganese molecular entity;
metal oxide | |
vancomycin
Vancomycin: Antibacterial obtained from Streptomyces orientalis. It is a glycopeptide related to RISTOCETIN that inhibits bacterial cell wall assembly and is toxic to kidneys and the inner ear.. vancomycin : A complex glycopeptide from Streptomyces orientalis. It inhibits a specific step in the synthesis of the peptidoglycan layer in the Gram-positive bacteria Staphylococcus aureus and Clostridium difficile. | 2.04 | 1 | 0 | glycopeptide | antibacterial drug;
antimicrobial agent;
bacterial metabolite |
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. | 2.04 | 1 | 0 | alpha-tocopherol | algal metabolite;
antiatherogenic agent;
anticoagulant;
antioxidant;
antiviral agent;
EC 2.7.11.13 (protein kinase C) inhibitor;
immunomodulator;
micronutrient;
nutraceutical;
plant metabolite |
methyl tert-butyl ether
methyl tert-butyl ether: used to dissolve gallstones; gasoline additive. methyl tert-butyl ether : An ether having methyl and tert-butyl as the two alkyl components. | 2.1 | 1 | 0 | ether | fuel additive;
metabolite;
non-polar solvent |
6-methylchrysene
6-methylchrysene: RN given refers to parent cpd; structure given in first source | 2.04 | 1 | 0 | carbopolycyclic compound | |
decane
decane : A straight-chain alkane with 10 carbon atoms. | 2.04 | 1 | 0 | alkane | |
methionine sulfoximine
methionine sulfoximine : A non-proteinogenic alpha-amino acid that is the sulfoximine derivative of methionine . | 1.97 | 1 | 0 | methionine derivative;
non-proteinogenic alpha-amino acid;
sulfoximide | |
12-methylbenzanthracene
[no description available] | 2.04 | 1 | 0 | | |
2-methylphenanthrene
[no description available] | 2.04 | 1 | 0 | | |
7-methylbenzanthracene
[no description available] | 2.04 | 1 | 0 | | |
5-methylchrysene
5-methylchrysene: methylchrysenes in tobacco smoke are suspected to contribute to tumorigenicity of this inhalant; RN given refers to unlabeled cpd; structure | 2.04 | 1 | 0 | carbopolycyclic compound | |
5,6-dimethylchrysene
5,6-dimethylchrysene: structure given in first source | 2.04 | 1 | 0 | | |
7-ethylbenz(a)anthracene
[no description available] | 2.04 | 1 | 0 | | |
buthionine sulfoximine
Buthionine Sulfoximine: A synthetic amino acid that depletes glutathione by irreversibly inhibiting gamma-glutamylcysteine synthetase. Inhibition of this enzyme is a critical step in glutathione biosynthesis. It has been shown to inhibit the proliferative response in human T-lymphocytes and inhibit macrophage activation. (J Biol Chem 1995;270(33):1945-7). 2-amino-4-(S-butylsulfonimidoyl)butanoic acid : A non-proteinogenic alpha-amino acid that is homocysteine in which the thiol group carries an oxo, imino and butyl groups.. S-butyl-DL-homocysteine (S,R)-sulfoximine : A sulfoximide that is the sulfoximine derivative of an analogue of DL-methionine in which the S-methyl group is replaced by S-butyl. | 1.97 | 1 | 0 | diastereoisomeric mixture;
homocysteines;
non-proteinogenic alpha-amino acid;
sulfoximide | EC 6.3.2.2 (glutamate--cysteine ligase) inhibitor;
ferroptosis inducer |
palladium
Palladium: A chemical element having an atomic weight of 106.4, atomic number of 46, and the symbol Pd. It is a white, ductile metal resembling platinum, and following it in abundance and importance of applications. It is used in dentistry in the form of gold, silver, and copper alloys.. palladium : Chemical element (nickel group element atom) with atomic number 46. | 2.5 | 2 | 0 | metal allergen;
nickel group element atom;
platinum group metal atom | |
silver
Silver: An element with the atomic symbol Ag, atomic number 47, and atomic weight 107.87. It is a soft metal that is used medically in surgical instruments, dental prostheses, and alloys. Long-continued use of silver salts can lead to a form of poisoning known as ARGYRIA. | 2.04 | 1 | 0 | copper group element atom;
elemental silver | Escherichia coli metabolite |
ferric chloride
ferric chloride: RN given refers to cpd with MF of Fe-Cl3; used to induce experimental arterial thrombosis to evaluate antithrombotic agents | 1.99 | 1 | 0 | iron coordination entity | astringent;
Lewis acid |
chlorine
Chlorine: An element with atomic symbol Cl, atomic number 17, and atomic weight 35, and member of the halogen family. | 2.71 | 3 | 0 | diatomic chlorine;
gas molecular entity | bleaching agent |
butyl acetate
butyl acetate: structure. butyl acetate : The acetate ester of butanol. | 3.07 | 1 | 0 | acetate ester | metabolite |
tetrachloroethylene
Tetrachloroethylene: A chlorinated hydrocarbon used as an industrial solvent and cooling liquid in electrical transformers. It is a potential carcinogen. | 2.04 | 1 | 0 | chlorocarbon;
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. | 2.04 | 1 | 0 | ortho- and peri-fused polycyclic arene | fluorescent probe;
persistent organic pollutant |
7-ethoxycoumarin
7-ethoxycoumarin : A member of the class of coumarins that is umbelliferone in which the hydroxy group at position 7 is replaced by an ethoxy group. | 2.38 | 2 | 0 | aromatic ether;
coumarins | |
2,3,4,5-tetrachlorobiphenyl
tetrachlorobiphenyl : Any polychlorobiphenyl with molecular formula C12H6Cl4. | 2.04 | 1 | 0 | tetrachlorobenzene;
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. | 2.04 | 1 | 0 | dichlorobenzene;
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. | 2.04 | 1 | 0 | dichlorobiphenyl;
monochlorobenzenes | |
2,4,6-trichlorobiphenyl
2,4,6-trichlorobiphenyl: structure given in first source | 2.04 | 1 | 0 | | |
1,2,4-trichlorodibenzo-1,4-dioxin
1,2,4-trichlorodibenzo-1,4-dioxin: structure given in first source | 2.04 | 1 | 0 | | |
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. | 2.04 | 1 | 0 | biotins;
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. | 2.04 | 1 | 0 | monochlorobiphenyl | |
7-dehydrocholesterol
[no description available] | 2.04 | 1 | 0 | 3beta-hydroxy-Delta(5)-steroid;
3beta-sterol;
cholestanoid;
Delta(5),Delta(7)-sterol | human metabolite;
mouse 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). | 2.04 | 1 | 0 | retinol;
vitamin A | human metabolite;
mouse metabolite;
plant metabolite |
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. | 2.04 | 1 | 0 | hydroxy 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. | 2.04 | 1 | 0 | D3 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. | 2.04 | 1 | 0 | disaccharide derivative;
quercetin O-glucoside;
rutinoside;
tetrahydroxyflavone | antioxidant;
metabolite |
7-hydroxycoumarin
7-oxycoumarin: derivatives have anti-oxidant properties. umbelliferone : A hydroxycoumarin that is coumarin substituted by a hydroxy group ay position 7. | 2.38 | 2 | 0 | hydroxycoumarin | fluorescent probe;
food component;
plant metabolite |
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. | 2.04 | 1 | 0 | phylloquinones;
vitamin K | cofactor;
human metabolite;
plant metabolite |
cysteine
Cysteine: A thiol-containing non-essential amino acid that is oxidized to form CYSTINE.. L-cysteinium : The L-enantiomer of cysteinium.. cysteine : A sulfur-containing amino acid that is propanoic acid with an amino group at position 2 and a sulfanyl group at position 3. | 1.97 | 1 | 0 | cysteinium | fundamental 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. | 2.04 | 1 | 0 | retinoid;
vitamin A | human xenobiotic metabolite;
marine xenobiotic metabolite;
mouse metabolite |
zeolites
[no description available] | 2.05 | 1 | 0 | | |
aluminum oxide
Aluminum Oxide: An oxide of aluminum, occurring in nature as various minerals such as bauxite, corundum, etc. It is used as an adsorbent, desiccating agent, and catalyst, and in the manufacture of dental cements and refractories. | 2.07 | 1 | 0 | | |
glycolipids
[no description available] | 2.17 | 1 | 0 | | |
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. | 1.97 | 1 | 0 | | |
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. | 2.04 | 1 | 0 | ascorbic acid;
vitamin C | coenzyme;
cofactor;
flour treatment agent;
food antioxidant;
food colour retention agent;
geroprotector;
plant metabolite;
skin lightening agent |
warfarin
Warfarin: An anticoagulant that acts by inhibiting the synthesis of vitamin K-dependent coagulation factors. Warfarin is indicated for the prophylaxis and/or treatment of venous thrombosis and its extension, pulmonary embolism, and atrial fibrillation with embolization. It is also used as an adjunct in the prophylaxis of systemic embolism after myocardial infarction. Warfarin is also used as a rodenticide.. warfarin : A racemate comprising equal amounts of (R)- and (S)-warfarin. Extensively used as both an anticoagulant drug and as a pesticide against rats and mice.. 4-hydroxy-3-(3-oxo-1-phenylbutyl)-1-benzopyran-2-one : A member of the class of coumarins that is 4-hydroxycoumarin which is substituted at position 3 by a 1-phenyl-3-oxo-1-butyl group. | 2.38 | 2 | 0 | benzenes;
hydroxycoumarin;
methyl ketone | |
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. | 2.04 | 1 | 0 | folic acids;
N-acyl-amino acid | human metabolite;
mouse metabolite;
nutrient |
dinitrobenzenes
Dinitrobenzenes: Benzene derivatives which are substituted with two nitro groups in the ortho, meta or para positions. | 2.75 | 3 | 0 | | |