| 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 |
4-hydroxybenzoic acid
4-hydroxybenzoic acid : A monohydroxybenzoic acid that is benzoic acid carrying a hydroxy substituent at C-4 of the benzene ring. | 1.96 | 1 | 0 | monohydroxybenzoic acid | algal metabolite;
plant metabolite |
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. | 2.4 | 2 | 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). | 1.96 | 1 | 0 | ketone body;
methyl ketone;
propanones;
volatile organic compound | EC 3.5.1.4 (amidase) inhibitor;
human metabolite;
polar aprotic solvent |
adenine
[no description available] | 2.05 | 1 | 0 | 6-aminopurines;
purine nucleobase | Daphnia magna metabolite;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite |
anthranilic acid
anthranilic acid: RN given refers to parent cpd; structure in Negwer, 5th ed, #565. anthranilic acid : An aminobenzoic acid that is benzoic acid having a single amino substituent located at position 2. It is a metabolite produced in L-tryptophan-kynurenine pathway in the central nervous system. | 1.94 | 1 | 0 | aminobenzoic acid | human metabolite;
mouse metabolite |
benzene
[no description available] | 2.35 | 2 | 0 | aromatic annulene;
benzenes;
volatile organic compound | carcinogenic agent;
environmental contaminant;
non-polar solvent |
benzoic acid
Benzoic Acid: A fungistatic compound that is widely used as a food preservative. It is conjugated to GLYCINE in the liver and excreted as hippuric acid.. benzoic acid : A compound comprising a benzene ring core carrying a carboxylic acid substituent.. aromatic carboxylic acid : Any carboxylic acid in which the carboxy group is directly bonded to an aromatic ring. | 2.02 | 1 | 0 | benzoic acids | algal metabolite;
antimicrobial food preservative;
drug allergen;
EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor;
EC 3.1.1.3 (triacylglycerol lipase) inhibitor;
human xenobiotic metabolite;
plant metabolite |
benzyl alcohol
Benzyl Alcohol: A colorless liquid with a sharp burning taste and slight odor. It is used as a local anesthetic and to reduce pain associated with LIDOCAINE injection. Also, it is used in the manufacture of other benzyl compounds, as a pharmaceutic aid, and in perfumery and flavoring.. hydroxytoluene : Any member of the class of toluenes carrying one or more hydroxy substituents.. benzyl alcohol : An aromatic alcohol that consists of benzene bearing a single hydroxymethyl substituent.. aromatic alcohol : Any alcohol in which the alcoholic hydroxy group is attached to a carbon which is itself bonded to an aromatic ring.. aromatic primary alcohol : Any primary alcohol in which the alcoholic hydroxy group is attached to a carbon which is itself bonded to an aromatic ring. | 2.11 | 1 | 0 | benzyl alcohols | antioxidant;
fragrance;
metabolite;
solvent |
bromide
Bromides: Salts of hydrobromic acid, HBr, with the bromine atom in the 1- oxidation state. (From McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed) | 2.05 | 1 | 0 | halide anion;
monoatomic bromine | |
carbamates
[no description available] | 2.02 | 1 | 0 | amino-acid anion | |
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 |
catechol
[no description available] | 2.07 | 1 | 0 | catechols | allelochemical;
genotoxin;
plant metabolite |
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). | 2.93 | 4 | 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. | 2.05 | 1 | 0 | halide anion;
monoatomic chlorine | cofactor;
Escherichia coli metabolite;
human metabolite |
coumarin
2H-chromen-2-one: coumarin derivative | 7.1 | 1 | 0 | coumarins | fluorescent dye;
human metabolite;
plant metabolite |
salicylic acid
Scalp: The outer covering of the calvaria. It is composed of several layers: SKIN; subcutaneous connective tissue; the occipitofrontal muscle which includes the tendinous galea aponeurotica; loose connective tissue; and the pericranium (the PERIOSTEUM of the SKULL). | 2.04 | 1 | 0 | monohydroxybenzoic acid | algal metabolite;
antifungal agent;
antiinfective agent;
EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor;
keratolytic drug;
plant hormone;
plant 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. | 1.96 | 1 | 0 | cresol | human xenobiotic metabolite |
gallic acid
gallate : A trihydroxybenzoate that is the conjugate base of gallic acid. | 2 | 1 | 0 | trihydroxybenzoic acid | antineoplastic agent;
antioxidant;
apoptosis inducer;
astringent;
cyclooxygenase 2 inhibitor;
EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor;
geroprotector;
human xenobiotic metabolite;
plant metabolite |
hydrogen sulfide
Hydrogen Sulfide: A flammable, poisonous gas with a characteristic odor of rotten eggs. It is used in the manufacture of chemicals, in metallurgy, and as an analytical reagent. (From Merck Index, 11th ed). hydrogen sulfide : A sulfur hydride consisting of a single sulfur atom bonded to two hydrogen atoms. A highly poisonous, flammable gas with a characteristic odour of rotten eggs, it is often produced by bacterial decomposition of organic matter in the absence of oxygen.. thiol : An organosulfur compound in which a thiol group, -SH, is attached to a carbon atom of any aliphatic or aromatic moiety. | 2.03 | 1 | 0 | gas molecular entity;
hydracid;
mononuclear parent hydride;
sulfur hydride | Escherichia coli metabolite;
genotoxin;
metabolite;
signalling molecule;
toxin;
vasodilator agent |
3-chlorobenzoic acid
[no description available] | 1.96 | 1 | 0 | monochlorobenzoic acid | drug metabolite |
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. | 2.46 | 2 | 0 | sulfoxide;
volatile organic compound | alkylating agent;
antidote;
Escherichia coli metabolite;
geroprotector;
MRI contrast agent;
non-narcotic analgesic;
polar aprotic solvent;
radical scavenger |
formaldehyde
paraform: polymerized formaldehyde; RN given refers to parent cpd; used in root canal therapy | 7.21 | 1 | 0 | aldehyde;
one-carbon compound | allergen;
carcinogenic agent;
disinfectant;
EC 3.5.1.4 (amidase) inhibitor;
environmental contaminant;
Escherichia coli metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite |
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. | 7.95 | 4 | 0 | elemental hydrogen;
elemental molecule;
gas molecular entity | antioxidant;
electron donor;
food packaging gas;
fuel;
human metabolite |
imidazole
imidazole: RN given refers to parent cpd. 1H-imidazole : An imidazole tautomer which has the migrating hydrogen at position 1. | 2.78 | 3 | 0 | imidazole | |
indole
[no description available] | 2.06 | 1 | 0 | indole;
polycyclic heteroarene | Escherichia coli metabolite |
iodine
Iodine: A nonmetallic element of the halogen group that is represented by the atomic symbol I, atomic number 53, and atomic weight of 126.90. It is a nutritionally essential element, especially important in thyroid hormone synthesis. In solution, it has anti-infective properties and is used topically.. diiodine : Molecule comprising two covalently bonded iodine atoms with overall zero charge.. | 7.49 | 2 | 0 | diatomic iodine | nutrient |
methanol
Methanol: A colorless, flammable liquid used in the manufacture of FORMALDEHYDE and ACETIC ACID, in chemical synthesis, antifreeze, and as a solvent. Ingestion of methanol is toxic and may cause blindness.. primary alcohol : A primary alcohol is a compound in which a hydroxy group, -OH, is attached to a saturated carbon atom which has either three hydrogen atoms attached to it or only one other carbon atom and two hydrogen atoms attached to it.. methanol : The primary alcohol that is the simplest aliphatic alcohol, comprising a methyl and an alcohol group. | 2.39 | 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] | 2.21 | 1 | 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. | 2.52 | 2 | 0 | metal allergen;
nickel group element atom | epitope;
micronutrient |
1-octanol
1-Octanol: A colorless, slightly viscous liquid used as a defoaming or wetting agent. It is also used as a solvent for protective coatings, waxes, and oils, and as a raw material for plasticizers. (From McGraw-Hill Dictionary of Scientific and Technical Terms, 5th ed). octan-1-ol : An octanol carrying the hydroxy group at position 1. | 2.07 | 1 | 0 | octanol;
primary alcohol | antifungal agent;
bacterial metabolite;
fuel additive;
kairomone;
plant 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. | 1.96 | 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. | 1.94 | 1 | 0 | 4-nitrophenols | human xenobiotic metabolite;
mouse metabolite |
phenol
[no description available] | 2.47 | 2 | 0 | phenols | antiseptic drug;
disinfectant;
human xenobiotic metabolite;
mouse metabolite |
porphobilinogen
[no description available] | 2.45 | 2 | 0 | aralkylamino compound;
dicarboxylic acid;
pyrroles | Escherichia coli metabolite;
metabolite;
mouse metabolite |
pteridines
[no description available] | 1.96 | 1 | 0 | azaarene;
mancude organic heterobicyclic parent;
ortho-fused heteroarene;
pteridines | |
pyrazole
1H-pyrazole : The 1H-tautomer of pyrazole. | 2.05 | 1 | 0 | pyrazole | |
pyridine
azine : An organonitrogen compound of general structure RCH=N-N=CHR or RR'C=N-N=CRR'. | 2.72 | 3 | 0 | azaarene;
mancude organic heteromonocyclic parent;
monocyclic heteroarene;
pyridines | environmental contaminant;
NMR chemical shift reference compound |
pyridoxal phosphate
Pyridoxal Phosphate: This is the active form of VITAMIN B 6 serving as a coenzyme for synthesis of amino acids, neurotransmitters (serotonin, norepinephrine), sphingolipids, aminolevulinic acid. During transamination of amino acids, pyridoxal phosphate is transiently converted into pyridoxamine phosphate (PYRIDOXAMINE).. pyridoxal 5'-phosphate : The monophosphate ester obtained by condensation of phosphoric acid with the primary hydroxy group of pyridoxal. | 1.98 | 1 | 0 | methylpyridines;
monohydroxypyridine;
pyridinecarbaldehyde;
vitamin B6 phosphate | coenzyme;
cofactor;
EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite |
thiosulfates
Thiosulfates: Inorganic salts of thiosulfuric acid possessing the general formula R2S2O3.. thiosulfate(2-) : A divalent inorganic anion obtained by removal of both protons from thiosulfuric acid. | 2.03 | 1 | 0 | divalent inorganic anion;
sulfur oxide;
sulfur oxoanion | human metabolite |
sulfites
Sulfites: Inorganic salts of sulfurous acid.. sulfites : Any sulfurous acid derivative that is a salt or an ester of sulfurous acid.. organosulfonate oxoanion : An organic anion obtained by deprotonation of the sufonate group(s) of any organosulfonic acid.. sulfite : A sulfur oxoanion that is the conjugate base of hydrogen sulfite (H2SO3). | 2.03 | 1 | 0 | divalent inorganic anion;
sulfur oxide;
sulfur oxoanion | |
thiophane
[no description available] | 2.02 | 1 | 0 | saturated organic heteromonocyclic parent;
tetrahydrothiophenes | |
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. | 6.94 | 1 | 0 | primary alcohol;
vitamin B1 | Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite |
2-mercaptoacetate
[no description available] | 1.96 | 1 | 0 | sulfur-containing carboxylic acid | |
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 |
menthol
Menthol: A monoterpene cyclohexanol produced from mint oils. | 1.94 | 1 | 0 | p-menthane monoterpenoid;
secondary alcohol | volatile oil component |
1-methylimidazole
1-methyl-1H-imidazole : A 1H-imidazole having a methyl substituent at the N-1 position. | 2.02 | 1 | 0 | imidazoles | |
mercaptoethanol
Mercaptoethanol: A water-soluble thiol derived from hydrogen sulfide and ethanol. It is used as a reducing agent for disulfide bonds and to protect sulfhydryl groups from oxidation. | 2.39 | 2 | 0 | alkanethiol;
primary alcohol | geroprotector |
4-aminopyridine
[no description available] | 2.07 | 1 | 0 | aminopyridine;
aromatic amine | avicide;
orphan drug;
potassium channel blocker |
4-phenyl-3-furoxancarbonitrile
4-phenyl-3-furoxancarbonitrile: structure given in first source. 4-phenyl-3-furoxancarbonitrile : A 1,2,5-oxadiazole substituted by an oxido, cyano and phenyl groups at positions 2, 3 and 4, respectively. It is a vasodilator and inhibitor of platelet aggregation. | 1.98 | 1 | 0 | 1,2,5-oxadiazole;
benzenes;
N-oxide;
nitrile | geroprotector;
nitric oxide donor;
platelet aggregation inhibitor;
soluble guanylate cyclase activator;
vasodilator agent |
salophen
salophen: structure given in first source | 2 | 1 | 0 | carbonyl compound | |
berberine
[no description available] | 2.08 | 1 | 0 | alkaloid antibiotic;
berberine alkaloid;
botanical anti-fungal agent;
organic heteropentacyclic compound | antilipemic drug;
antineoplastic agent;
antioxidant;
EC 1.1.1.141 [15-hydroxyprostaglandin dehydrogenase (NAD(+))] inhibitor;
EC 1.1.1.21 (aldehyde reductase) inhibitor;
EC 1.13.11.52 (indoleamine 2,3-dioxygenase) inhibitor;
EC 1.21.3.3 (reticuline oxidase) inhibitor;
EC 2.1.1.116 [3'-hydroxy-N-methyl-(S)-coclaurine 4'-O-methyltransferase] inhibitor;
EC 2.1.1.122 [(S)-tetrahydroprotoberberine N-methyltransferase] inhibitor;
EC 2.7.11.10 (IkappaB kinase) inhibitor;
EC 3.1.1.4 (phospholipase A2) inhibitor;
EC 3.1.1.7 (acetylcholinesterase) inhibitor;
EC 3.1.1.8 (cholinesterase) inhibitor;
EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor;
EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor;
EC 3.4.21.26 (prolyl oligopeptidase) inhibitor;
geroprotector;
hypoglycemic agent;
metabolite;
potassium channel blocker |
caffeine
[no description available] | 2.02 | 1 | 0 | purine alkaloid;
trimethylxanthine | adenosine A2A receptor antagonist;
adenosine receptor antagonist;
adjuvant;
central nervous system stimulant;
diuretic;
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor;
EC 3.1.4.* (phosphoric diester hydrolase) inhibitor;
environmental contaminant;
food additive;
fungal metabolite;
geroprotector;
human blood serum metabolite;
mouse metabolite;
mutagen;
plant metabolite;
psychotropic drug;
ryanodine receptor agonist;
xenobiotic |
cannabinol
Cannabinol: A physiologically inactive constituent of Cannabis sativa L. | 2.17 | 1 | 0 | dibenzopyran | |
cimetidine
Cimetidine: A histamine congener, it competitively inhibits HISTAMINE binding to HISTAMINE H2 RECEPTORS. Cimetidine has a range of pharmacological actions. It inhibits GASTRIC ACID secretion, as well as PEPSIN and GASTRIN output.. cimetidine : A member of the class of guanidines that consists of guanidine carrying a methyl substituent at position 1, a cyano group at position 2 and a 2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl group at position 3. It is a H2-receptor antagonist that inhibits the production of acid in stomach. | 2.04 | 1 | 0 | aliphatic sulfide;
guanidines;
imidazoles;
nitrile | adjuvant;
analgesic;
anti-ulcer drug;
H2-receptor antagonist;
P450 inhibitor |
clotrimazole
[no description available] | 7 | 1 | 0 | conazole antifungal drug;
imidazole antifungal drug;
imidazoles;
monochlorobenzenes | antiinfective agent;
environmental contaminant;
xenobiotic |
ddt
1,1-bis(p-chlorophenyl)-2,2,2-trichloroethane: structure in first source | 1.93 | 1 | 0 | benzenoid aromatic compound;
chlorophenylethane;
monochlorobenzenes;
organochlorine insecticide | bridged diphenyl acaricide;
carcinogenic agent;
endocrine disruptor;
persistent organic pollutant |
dichlorvos
Dichlorvos: An organophosphorus insecticide that inhibits ACETYLCHOLINESTERASE.. dichlorvos : An alkenyl phosphate that is the 2,2-dichloroethenyl ester of dimethyl phosphate. | 2.03 | 1 | 0 | alkenyl phosphate;
dialkyl phosphate;
organochlorine acaricide;
organophosphate insecticide | anthelminthic drug;
antibacterial agent;
antifungal agent;
EC 3.1.1.7 (acetylcholinesterase) inhibitor;
EC 3.1.1.8 (cholinesterase) inhibitor |
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. | 1.96 | 1 | 0 | ether;
volatile organic compound | inhalation anaesthetic;
non-polar solvent;
refrigerant |
fenbendazole
Fenbendazole: Antinematodal benzimidazole used in veterinary medicine.. fenbendazole : A member of the class of benzimidazoles that is 1H-benzimidazole which is substituted at positons 2 and 5 by (methoxycarbonyl)amino and phenylsulfanediyl groups, respectively. A broad-spectrum anthelmintic, it is used, particularly in veterinary medicine, for the treatment of nematodal infections. | 1.98 | 1 | 0 | aryl sulfide;
benzimidazoles;
carbamate ester | antinematodal drug |
2,5-dihydroxybenzoic acid
2,5-dihydroxybenzoic acid: RN given refers to parent cpd; a oxidative product of saligenin. 2,5-dihydroxybenzoic acid : A dihydroxybenzoic acid having the two hydroxy groups at the 2- and 5-positions. | 2 | 1 | 0 | dihydroxybenzoic acid | EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor;
fungal metabolite;
human metabolite;
MALDI matrix material;
mouse metabolite |
guanidine
Guanidine: A strong organic base existing primarily as guanidium ions at physiological pH. It is found in the urine as a normal product of protein metabolism. It is also used in laboratory research as a protein denaturant. (From Martindale, the Extra Pharmacopoeia, 30th ed and Merck Index, 12th ed) It is also used in the treatment of myasthenia and as a fluorescent probe in HPLC.. guanidine : An aminocarboxamidine, the parent compound of the guanidines. | 2.11 | 1 | 0 | carboxamidine;
guanidines;
one-carbon compound | |
halothane
[no description available] | 1.96 | 1 | 0 | haloalkane;
organobromine compound;
organochlorine compound;
organofluorine compound | inhalation anaesthetic |
ibuprofen
Midol: combination of cinnamedrine, phenacetin, aspirin & caffeine | 2 | 1 | 0 | monocarboxylic acid | antipyretic;
cyclooxygenase 1 inhibitor;
cyclooxygenase 2 inhibitor;
drug allergen;
environmental contaminant;
geroprotector;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug;
radical scavenger;
xenobiotic |
2-propanol
2-Propanol: An isomer of 1-PROPANOL. It is a colorless liquid having disinfectant properties. It is used in the manufacture of acetone and its derivatives and as a solvent. Topically, it is used as an antiseptic.. propan-2-ol : A secondary alcohol that is propane in which one of the hydrogens attached to the central carbon is substituted by a hydroxy group. | 2.07 | 1 | 0 | secondary alcohol;
secondary fatty alcohol | protic solvent |
mechlorethamine
nitrogen mustard : Compounds having two beta-haloalkyl groups bound to a nitrogen atom, as in (X-CH2-CH2)2NR. | 2.02 | 1 | 0 | nitrogen mustard;
organochlorine compound | alkylating agent |
methacrylic acid
methacrylic acid: RN given refers to parent cpd. methacrylic acid : An alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which the hydrogen at position 2 is substituted by a methyl group. | 2.11 | 1 | 0 | alpha,beta-unsaturated monocarboxylic acid | |
naled
Naled: An organophosphate cholinesterase inhibitor that is used as an insecticide and as an acaricide.. naled : An dialkyl phosphate resulting from the formal condensation of the acidic hydroxy group of dimethyl hydrogen phosphate with the alcoholic hydroxy group of 1,2-dibromo-2,2-dichloroethanol. An organophosphate insecticide, it is no longer approved for use within the European Union. | 2.03 | 1 | 0 | dialkyl phosphate;
organobromine compound;
organochlorine compound;
organophosphate insecticide | acaricide;
agrochemical;
antibacterial agent;
antifungal agent;
EC 3.1.1.7 (acetylcholinesterase) inhibitor;
EC 3.1.1.8 (cholinesterase) inhibitor |
quinone
benzoquinone : The simplest members of the class of benzoquinones, consisting of cyclohexadiene which is substituted by two oxo groups.. 1,4-benzoquinone : The simplest member of the class of 1,4-benzoquinones, obtained by the formal oxidation of hydroquinone to the corresponding diketone. It is a metabolite of benzene.. quinone : Compounds having a fully conjugated cyclic dione structure, such as that of benzoquinones, derived from aromatic compounds by conversion of an even number of -CH= groups into -C(=O)- groups with any necessary rearrangement of double bonds (polycyclic and heterocyclic analogues are included). | 2.07 | 1 | 0 | 1,4-benzoquinones | cofactor;
human xenobiotic metabolite;
mouse metabolite |
phenolphthalein
Phenolphthalein: An acid-base indicator which is colorless in acid solution, but turns pink to red as the solution becomes alkaline. It is used medicinally as a cathartic. | 7.15 | 1 | 0 | phenols | |
2-thiosalicylic acid
2-thiosalicylic acid: a degradation product of thimerosal; RN given refers to parent cpd. thiosalicylic acid : A sulfanylbenzoic acid that is the 2-sulfanyl derivative of benzoic acid. | 1.96 | 1 | 0 | sulfanylbenzoic acid | antipyretic;
non-narcotic analgesic |
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 |
thymidine
[no description available] | 2.05 | 1 | 0 | pyrimidine 2'-deoxyribonucleoside | Escherichia coli metabolite;
human metabolite;
metabolite;
mouse metabolite |
benzimidazole
1H-benzimidazole : The 1H-tautomer of benzimidazole. | 2.21 | 1 | 0 | benzimidazole;
polycyclic heteroarene | |
2-aminophenol
[no description available] | 7.69 | 3 | 0 | aminophenol | bacterial metabolite |
cysteine
[no description available] | 2.04 | 1 | 0 | cysteine zwitterion;
cysteine;
L-alpha-amino acid;
proteinogenic amino acid;
serine family amino acid | EC 4.3.1.3 (histidine ammonia-lyase) inhibitor;
flour treatment agent;
human metabolite |
estrone
Hydroxyestrones: Estrone derivatives substituted with one or more hydroxyl groups in any position. They are important metabolites of estrone and other estrogens. | 7.08 | 1 | 0 | 17-oxo steroid;
3-hydroxy steroid;
phenolic steroid;
phenols | antineoplastic agent;
bone density conservation agent;
estrogen;
human metabolite;
mouse metabolite |
carbon tetrachloride
Carbon Tetrachloride: A solvent for oils, fats, lacquers, varnishes, rubber waxes, and resins, and a starting material in the manufacturing of organic compounds. Poisoning by inhalation, ingestion or skin absorption is possible and may be fatal. (Merck Index, 11th ed). tetrachloromethane : A chlorocarbon that is methane in which all the hydrogens have been replaced by chloro groups. | 2.31 | 1 | 0 | chlorocarbon;
chloromethanes | hepatotoxic agent;
refrigerant |
serine
Serine: A non-essential amino acid occurring in natural form as the L-isomer. It is synthesized from GLYCINE or THREONINE. It is involved in the biosynthesis of PURINES; PYRIMIDINES; and other amino acids.. serine : An alpha-amino acid that is alanine substituted at position 3 by a hydroxy group. | 2.21 | 1 | 0 | L-alpha-amino acid;
proteinogenic amino acid;
serine family amino acid;
serine zwitterion;
serine | algal metabolite;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite |
cyanides
Cyanides: Inorganic salts of HYDROGEN CYANIDE containing the -CN radical. The concept also includes isocyanides. It is distinguished from NITRILES, which denotes organic compounds containing the -CN radical.. cyanides : Salts and C-organyl derivatives of hydrogen cyanide, HC#N.. isocyanide : The isomer HN(+)#C(-) of hydrocyanic acid, HC#N, and its hydrocarbyl derivatives RNC (RN(+)#C(-)).. cyanide : A pseudohalide anion that is the conjugate base of hydrogen cyanide. | 7.74 | 3 | 0 | pseudohalide anion | EC 1.9.3.1 (cytochrome c oxidase) inhibitor |
cephalothin
Cephalothin: A cephalosporin antibiotic.. cefalotin : A semisynthetic, first-generation cephalosporin antibiotic with acetoxymethyl and (2-thienylacetyl)nitrilo moieties at positions 3 and 7, respectively, of the core structure. Administered parenterally during surgery and to treat a wide spectrum of blood infections. | 1.97 | 1 | 0 | azabicycloalkene;
beta-lactam antibiotic allergen;
carboxylic acid;
cephalosporin;
semisynthetic derivative;
thiophenes | antibacterial drug;
antimicrobial agent |
uridine
[no description available] | 1.94 | 1 | 0 | uridines | drug metabolite;
fundamental metabolite;
human metabolite |
uridine diphosphate
Uridine Diphosphate: A uracil nucleotide containing a pyrophosphate group esterified to C5 of the sugar moiety. | 1.94 | 1 | 0 | pyrimidine ribonucleoside 5'-diphosphate;
uridine 5'-phosphate | Escherichia coli metabolite;
mouse metabolite |
carbostyril
Quinolones: A group of derivatives of naphthyridine carboxylic acid, quinoline carboxylic acid, or NALIDIXIC ACID.. quinolin-2(1H)-one : A quinolone that is 1,2-dihydroquinoline substituted by an oxo group at position 2. | 2.31 | 1 | 0 | monohydroxyquinoline;
quinolone | bacterial xenobiotic metabolite |
leucine
Leucine: An essential branched-chain amino acid important for hemoglobin formation.. leucine : A branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isobutyl group. | 7.41 | 1 | 0 | amino acid zwitterion;
L-alpha-amino acid;
leucine;
proteinogenic amino acid;
pyruvate family amino acid | algal metabolite;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
plant metabolite;
Saccharomyces cerevisiae metabolite |
4-nitrobenzoic acid
4-nitrobenzoic acid: RN given refers to parent cpd. 4-nitrobenzoic acid : A nitrobenzoic acid having the nitro group at the 4-position. | 1.96 | 1 | 0 | nitrobenzoic acid | |
aniline
[no description available] | 2.93 | 4 | 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. | 3.49 | 2 | 0 | chloromethanes;
one-carbon compound | carcinogenic agent;
central nervous system drug;
inhalation anaesthetic;
non-polar solvent;
refrigerant |
bromoacetate
[no description available] | 1.96 | 1 | 0 | | |
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. | 1.96 | 1 | 0 | chloroethanes | polar solvent |
cordycepin
[no description available] | 7.06 | 1 | 0 | 3'-deoxyribonucleoside;
adenosines | antimetabolite;
nucleoside antibiotic |
tryptophan
Tryptophan: An essential amino acid that is necessary for normal growth in infants and for NITROGEN balance in adults. It is a precursor of INDOLE ALKALOIDS in plants. It is a precursor of SEROTONIN (hence its use as an antidepressant and sleep aid). It can be a precursor to NIACIN, albeit inefficiently, in mammals.. tryptophan : An alpha-amino acid that is alanine bearing an indol-3-yl substituent at position 3. | 7.41 | 1 | 0 | erythrose 4-phosphate/phosphoenolpyruvate family amino acid;
L-alpha-amino acid zwitterion;
L-alpha-amino acid;
proteinogenic amino acid;
tryptophan zwitterion;
tryptophan | antidepressant;
Escherichia coli metabolite;
human metabolite;
micronutrient;
mouse metabolite;
nutraceutical;
plant metabolite;
Saccharomyces cerevisiae metabolite |
4-chlorobenzoic acid
4-chlorobenzoic acid: RN given refers to parent cpd. 4-chlorobenzoic acid : A monochlorobenzoic acid carrying a chloro substituent at position 4. | 1.96 | 1 | 0 | monochlorobenzoic acid | bacterial xenobiotic metabolite |
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. | 1.96 | 1 | 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 | 1.96 | 1 | 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 |
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. | 1.96 | 1 | 0 | chloroethanes | antipruritic drug;
inhalation anaesthetic;
local anaesthetic |
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. | 2.39 | 2 | 0 | aliphatic nitrile;
volatile organic compound | EC 3.5.1.4 (amidase) inhibitor;
NMR chemical shift reference compound;
polar aprotic solvent |
ethanethiol
ethanethiol: RN given refers to parent cpd; structure. ethanethiol : An alkanethiol that is ethane substituted by a thiol group at position 1. It is added to odorless gaseous products such as liquefied petroleum gas (LPG) to provide a garlic scent which helps warn of gas leaks. | 2.42 | 2 | 0 | alkanethiol | rodenticide |
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. | 1.96 | 1 | 0 | chloromethanes;
volatile organic compound | carcinogenic agent;
polar aprotic solvent;
refrigerant |
difluoromethane
difluoromethane: structure given in first source | 1.96 | 1 | 0 | fluoromethanes | refrigerant |
carbon disulfide
Carbon Disulfide: A colorless, flammable, poisonous liquid, CS2. It is used as a solvent, and is a counterirritant and has local anesthetic properties but is not used as such. It is highly toxic with pronounced CNS, hematologic, and dermatologic effects. | 2.02 | 1 | 0 | one-carbon compound;
organosulfur compound | |
2-propylamine
2-propylamine: RN given refers to parent cpd | 1.96 | 1 | 0 | alkylamines;
primary aliphatic amine | |
1,1-dichloroethane
[no description available] | 1.96 | 1 | 0 | organochlorine compound | |
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. | 1.96 | 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 |
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 | |
tert-butylhydroperoxide
tert-Butylhydroperoxide: A direct-acting oxidative stress-inducing agent used to examine the effects of oxidant stress on Ca(2+)-dependent signal transduction in vascular endothelial cells. It is also used as a catalyst in polymerization reactions and to introduce peroxy groups into organic molecules.. tert-butyl hydroperoxide : An alkyl hydroperoxide in which the alkyl group is tert-butyl. It is widely used in a variety of oxidation processes. | 2.46 | 2 | 0 | alkyl hydroperoxide | antibacterial agent;
oxidising agent |
freon 114
Freon 114: InChIKey: DDMOUSALMHHKOS-UHFFFAOYSA-N | 1.96 | 1 | 0 | | |
perfluoroethane
[no description available] | 1.96 | 1 | 0 | fluoroalkane;
fluorocarbon | refrigerant |
triethyl phosphate
triethyl phosphate: structure. triethyl phosphate : A trialkyl phosphate that is the triethy ester derivative of phosphoric acid. | 2.05 | 1 | 0 | trialkyl phosphate | |
isophorone
isophorone : A cyclic ketone, the structure of which is that of cyclohex-2-en-1-one substituted by methyl groups at positions 3, 5 and 5. | 7.21 | 1 | 0 | cyclic ketone;
enone | plant metabolite;
solvent |
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. | 1.96 | 1 | 0 | butanone;
dialkyl ketone;
methyl ketone;
volatile organic compound | bacterial metabolite;
polar aprotic solvent |
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. | 1.96 | 1 | 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 | |
bisphenol a
4,4'-isopropylidene diphenol: stimulates proliferative responses and cytokine productions of murine spleen cells and thymus cells in vitro. bisphenol : By usage, the methylenediphenols, HOC6H4CH2C6H4OH, commonly p,p-methylenediphenol, and their substitution products (generally derived from condensation of two equivalent amounts of a phenol with an aldehyde or ketone). The term also includes analogues in the the methylene (or substituted methylene) group has been replaced by a heteroatom.. bisphenol A : A bisphenol that is 4,4'-methanediyldiphenol in which the methylene hydrogens are replaced by two methyl groups. | 2.08 | 1 | 0 | bisphenol | endocrine disruptor;
environmental contaminant;
xenobiotic;
xenoestrogen |
methylmethacrylate
Methylmethacrylate: The methyl ester of methacrylic acid. It polymerizes easily to form POLYMETHYL METHACRYLATE. It is used as a bone cement.. methyl methacrylate : An enoate ester having methacrylic acid as the carboxylic acid component and methanol as the alcohol component. | 2.03 | 1 | 0 | enoate ester;
methyl ester | allergen;
polymerisation monomer |
2,4-dinitrobenzenesulfonic acid
2,4-dinitrobenzenesulfonic acid: RN given refers to parent cpd; structure. 2,4-dinitrobenzenesulfonic acid : The arenesulfonic acid that is benzenesulfonic acid with two nitro substituents in the 2- and 4-positions. | 2.21 | 1 | 0 | arenesulfonic acid;
C-nitro compound | |
salicylaldehyde
o-hydroxybenzaldehyde: structure in first source | 2.11 | 1 | 0 | hydroxybenzaldehyde | nematicide;
plant metabolite |
quinoline
[no description available] | 2.58 | 2 | 0 | azaarene;
mancude organic heterobicyclic parent;
ortho-fused heteroarene;
quinolines | |
2-naphthalenethiol
[no description available] | 7.71 | 3 | 0 | naphthalenes | |
xanthenes
Xanthenes: Compounds with three aromatic rings in linear arrangement with an OXYGEN in the center ring. | 2.17 | 1 | 0 | xanthene | |
phenothiazine
10H-phenothiazine : The 10H-tautomer of phenothiazine. | 7.21 | 1 | 0 | phenothiazine | ferroptosis inhibitor;
plant metabolite;
radical scavenger |
veratric acid
veratric acid: RN given refers to parent cpd; structure. 3,4-dimethoxybenzoic acid : A member of the class of benzoic acids that is benzoic acid substituted by methoxy groups at positions 2 and 3. | 1.96 | 1 | 0 | benzoic acids | allergen;
plant metabolite |
furaldehyde
Furaldehyde: A heterocyclic compound consisting of a furan where the hydrogen at position 2 is substituted by a formyl group.. furfural : An aldehyde that is furan with the hydrogen at position 2 substituted by a formyl group. | 2.06 | 1 | 0 | aldehyde;
furans | Maillard reaction product;
metabolite |
benzotrifluoride
alpha,alpha,alpha-trifluorotoluene: structure in first source. (trifluoromethyl)benzene : A fluorohydrocarbon that is fluoroform in which the hydrogen is substituted by a phenyl group. | 2.03 | 1 | 0 | (trifluoromethyl)benzenes;
fluorohydrocarbon | environmental contaminant;
NMR chemical shift reference compound;
solvent |
benzenesulfonamide
[no description available] | 1.96 | 1 | 0 | sulfonamide | |
4-toluenesulfonyl chloride
[no description available] | 2.41 | 1 | 0 | | |
4-tert-butylbenzoic acid
4-tert-butylbenzoic acid: RN given refers to parent cpd | 1.96 | 1 | 0 | alkylbenzene | |
nitrobenzene
nitrobenzene : A nitroarene consisting of benzene carrying a single nitro substituent. An industrial chemical used widely in the production of aniline. | 1.96 | 1 | 0 | nitroarene;
nitrobenzenes | |
3-toluic acid
3-toluic acid: RN given refers to parent cpd; structure | 1.96 | 1 | 0 | methylbenzoic acid | human xenobiotic metabolite |
3-nitrotoluene
[no description available] | 1.96 | 1 | 0 | mononitrotoluene | |
3,5-dinitrobenzoic acid
3,5-dinitrobenzoic acid : A member of the class of benzoic acids that is benzoic acid in which the hydrogens at positions 3 and 5 are replaced by nitro groups. | 1.96 | 1 | 0 | benzoic acids;
C-nitro compound | |
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 |
4-toluic acid
4-toluic acid: RN given refers to parent cpd; structure. p-toluic acid : A methylbenzoic acid in which the methyl substituent is located at position 4. | 1.96 | 1 | 0 | methylbenzoic acid | |
4-anisic acid
4-methoxybenzoic acid: structure in first source. 4-methoxybenzoic acid : A methoxybenzoic acid substituted with a methoxy group at position C-4. | 1.96 | 1 | 0 | methoxybenzoic acid | plant metabolite |
anisole
anisole : A monomethoxybenzene that is benzene substituted by a methoxy group. | 1.96 | 1 | 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. | 2.71 | 3 | 0 | aryl sulfide;
benzenes | |
diphenylmethane
diphenylmethane : A diarylmethane that is methane substituted by two phenyl groups. | 2.06 | 1 | 0 | diarylmethane | |
4-bromophenol
4-bromophenol : A bromophenol containing only hydroxy and bromo substituents that are para to one another. | 1.98 | 1 | 0 | bromophenol | human urinary metabolite;
human xenobiotic metabolite;
marine metabolite;
mouse metabolite;
persistent organic pollutant;
rat metabolite |
4-methylbenzenethiol
4-methylbenzenethiol: structure in first source | 1.96 | 1 | 0 | | |
1-butene
but-1-ene : A butene with unsaturation at position 1. | 1.96 | 1 | 0 | butene | |
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 |
maleic anhydride
Maleic Anhydrides: Used in copolymerization reactions, in the Diels-Alder(diene)synthesis, in the preparation of resins, pharmaceuticals and agricultural chemicals. It is a powerful irritant and causes burns.. maleic anhydride : A cyclic dicarboxylic anhydride that is the cyclic anhydride of maleic acid. | 2.08 | 1 | 0 | cyclic dicarboxylic anhydride;
furans | allergen |
3-chloroaniline
3-chloroaniline: RN given refers to parent cpd | 1.96 | 1 | 0 | | |
bromobenzene
[no description available] | 2.41 | 2 | 0 | bromoarene;
bromobenzenes;
volatile organic compound | hepatotoxic agent;
mouse metabolite;
non-polar solvent |
chlorobenzene
[no description available] | 2.7 | 3 | 0 | monochlorobenzenes | solvent |
dicyanmethane
malononitrile : A dinitrile that is methane substituted by two cyano groups. | 2.03 | 1 | 0 | aliphatic nitrile;
dinitrile | |
ethyl vinyl ether
ethyl vinyl ether: structure | 1.96 | 1 | 0 | | |
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. | 7.4 | 2 | 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. | 2.07 | 1 | 0 | cyclic ether;
oxolanes;
saturated organic heteromonocyclic parent;
volatile organic compound | polar aprotic solvent |
furan
furan : A monocyclic heteroarene with a structure consisting of a 5-membered ring containing four carbons and one oxygen, with formula C4H4O. It is a toxic, flammable, low-boiling (31degreeC) colourless liquid. | 2.1 | 1 | 0 | furans;
mancude organic heteromonocyclic parent;
monocyclic heteroarene | carcinogenic agent;
hepatotoxic agent;
Maillard reaction product |
thiophenes
Thiophenes: A monocyclic heteroarene furan in which the oxygen atom is replaced by a sulfur.. thiophenes : Compounds containing at least one thiophene ring. | 7.75 | 3 | 0 | mancude organic heteromonocyclic parent;
monocyclic heteroarene;
thiophenes;
volatile organic compound | non-polar solvent |
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 |
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. | 2.08 | 1 | 0 | cycloalkane;
volatile organic compound | non-polar solvent |
piperidine
[no description available] | 2.04 | 1 | 0 | azacycloalkane;
piperidines;
saturated organic heteromonocyclic parent;
secondary amine | base;
catalyst;
human metabolite;
non-polar solvent;
plant metabolite;
protic solvent;
reagent |
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 |
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. | 2.1 | 1 | 0 | acene;
anthracenes;
ortho-fused tricyclic hydrocarbon | |
vanillic acid
Vanillic Acid: A flavoring agent. It is the intermediate product in the two-step bioconversion of ferulic acid to vanillin. (J Biotechnol 1996;50(2-3):107-13).. vanillic acid : A monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted by a methoxy group at position 3. | 1.96 | 1 | 0 | methoxybenzoic acid;
monohydroxybenzoic acid | plant metabolite |
triethylamine
[no description available] | 2.01 | 1 | 0 | tertiary amine | |
3-nitrobenzoic acid
3-nitrobenzoic acid: RN given refers to parent cpd | 1.96 | 1 | 0 | | |
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. | 2.45 | 2 | 0 | naphthol | antinematodal drug;
genotoxin;
human urinary metabolite;
human xenobiotic metabolite;
mouse metabolite;
radical scavenger |
2-aminothiophenol
2-aminothiophenol: RN given refers to parent cpd; structure. 2-aminothiophenol : An aryl thiol that is thiophenol substituted at position 2 by an amino group. | 7.73 | 3 | 0 | aryl thiol;
substituted aniline | plant metabolite |
carzenide
[no description available] | 1.96 | 1 | 0 | sulfonamide | |
ethyl acetate
ethyl acetate : The acetate ester formed between acetic acid and ethanol. | 1.96 | 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 |
aziridine
[no description available] | 2.05 | 1 | 0 | azacycloalkane;
aziridines;
saturated organic heteromonocyclic parent | alkylating agent |
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 |
acridines
Acridines: Compounds that include the structure of acridine.. acridine : A polycyclic heteroarene that is anthracene in which one of the central CH groups is replaced by a nitrogen atom. | 2.68 | 3 | 0 | acridines;
mancude organic heterotricyclic parent;
polycyclic heteroarene | genotoxin |
benzoxazoles
1,3-benzoxazole : A benzoxazole in which the benzene ring is fused to a 1,3-oxazole ring across positions 4 and 5.. benzoxazole : Compounds based on a fused 1,2- or 1,3-oxazole and benzene bicyclic ring skeleton. | 7.21 | 1 | 0 | 1,3-benzoxazoles;
mancude organic heterobicyclic parent | |
adamantane
Adamantane: A tricyclo bridged hydrocarbon. | 2.41 | 1 | 0 | adamantanes;
polycyclic alkane | |
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. | 2.31 | 1 | 0 | 1,3-oxazoles;
mancude organic heteromonocyclic parent;
monocyclic heteroarene | |
thiazoles
[no description available] | 2.75 | 3 | 0 | 1,3-thiazoles;
mancude organic heteromonocyclic parent;
monocyclic heteroarene | |
pyrazines
Pyrazines: A heterocyclic aromatic organic compound with the chemical formula C4H4N2.. pyrazine : A diazine that is benzene in which the carbon atoms at positions 1 and 4 have been replaced by nitrogen atoms. | 2.1 | 1 | 0 | diazine;
pyrazines | Daphnia magna metabolite |
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. | 2.67 | 3 | 0 | monofluorobenzenes | NMR chemical shift reference compound |
propadiene
[no description available] | 1.96 | 1 | 0 | allenes | |
ninhydrin
Ninhydrin: 2,2-Dihydroxy-1H-indene-1,3-(2H)-dione. Reagent toxic to skin and mucus membranes. It is used in chemical assay for peptide bonds, i.e., protein determinations and has radiosensitizing properties.. ninhydrin : A member of the class of indanones that is indane-1,3-dione bearing two additional hydroxy substituents at position 2. | 2.02 | 1 | 0 | aromatic ketone;
beta-diketone;
indanones;
ketone hydrate | colour indicator;
human metabolite |
3,5-dimethylbenzoic acid
3,5-dimethylbenzoic acid : A dimethylbenzoic acid in which the two methyl groups are located at positions 3 and 5. | 1.96 | 1 | 0 | dimethylbenzoic acid | |
dimethylacetylene
dimethylacetylene: structure in source | 1.96 | 1 | 0 | | |
thiazolidines
Thiazolidines: Reduced (protonated) form of THIAZOLES. They can be oxidized to THIAZOLIDINEDIONES. | 2.03 | 1 | 0 | thiazolidine | |
mustard gas
Mustard Gas: Severe irritant and vesicant of skin, eyes, and lungs. It may cause blindness and lethal lung edema and was formerly used as a war gas. The substance has been proposed as a cytostatic and for treatment of psoriasis. It has been listed as a known carcinogen in the Fourth Annual Report on Carcinogens (NTP-85-002, 1985) (Merck, 11th ed).. bis(2-chloroethyl) sulfide : An ethyl sulfide that is diethyl sulfide in which a hydrogen from each of the terminal methyl groups is replaced by a chlorine. It is a powerful vesicant regulated under the Chemical Weapons Convention. | 1.99 | 1 | 0 | ethyl sulfide;
organochlorine compound | alkylating agent;
carcinogenic agent;
vesicant |
thioacetic acid
ethanethioic S-acid : A thioacetic acid that is acetic acid in which the oxygen atom of the hydroxy group has been replaced by a sulfur atom. | 2.03 | 1 | 0 | thioacetic acid | |
1,2-ethanedithiol
1,2-ethanedithiol: RN given refers to 1,2-isomer; RN in Chemline for cpd without locants for thiol groups: 26914-70-9 | 1.96 | 1 | 0 | | |
potassium carbonate
potassium carbonate : A potassium salt that is the dipotassium salt of carbonic acid. | 2.04 | 1 | 0 | carbonate salt;
potassium salt | catalyst;
fertilizer;
flame retardant |
3-methoxybenzoic acid
[no description available] | 1.96 | 1 | 0 | methoxybenzoic acid | flavouring agent;
human urinary metabolite |
nitrosobenzene
[no description available] | 1.96 | 1 | 0 | benzenes;
nitroso compound | xenobiotic metabolite |
3-methylbenzyl alcohol
3-methylbenzyl alcohol : A methylbenzyl alcohol that is toluene in which one of the meta hydrogens has been replaced by a hydroxymethyl group. | 2.41 | 1 | 0 | methylbenzyl alcohol;
primary alcohol | |
3-bromophenol
[no description available] | 1.98 | 1 | 0 | | |
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 |
diisopropylnitrosamine
[no description available] | 1.96 | 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. | 7.92 | 4 | 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 |
isovanillic acid
3-hydroxy-4-methoxybenzoic acid : A methoxybenzoic acid that is 4-methoxybenzoic acid bearing a hydroxy substituent at position 3. | 1.96 | 1 | 0 | methoxybenzoic acid;
monohydroxybenzoic acid | antibacterial agent;
plant metabolite |
tetracyanoethylene
tetracyanoethene: structure in first source | 2.04 | 1 | 0 | | |
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 |
diphenyl disulfide
[no description available] | 7.67 | 3 | 0 | benzenes | |
2-phenylbenzothiazole
2-phenylbenzothiazole: structure given in first source | 2.03 | 1 | 0 | | |
deoxyuridine
[no description available] | 2.05 | 1 | 0 | pyrimidine 2'-deoxyribonucleoside | Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite |
rhodamine 6g
rhodamine 6G: RN given refers to HCl | 2.03 | 1 | 0 | | |
4-dimethylaminopyridine
4-dimethylaminopyridine: catalyst for acetylation of hydroxy cpds; structure | 2.07 | 1 | 0 | dialkylarylamine;
tertiary amino compound | |
4-aminothiophenol
[no description available] | 2.47 | 2 | 0 | | |
methyl phenyl sulfoxide
(methylsulfinyl)benzene : A sulfoxide resulting from the formal oxidation of the sulfur atom of thioanisole. | 1.96 | 1 | 0 | benzenes;
sulfoxide | |
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. | 2.01 | 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. | 2.72 | 3 | 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 |
diphenyldiselenide
diphenyldiselenide: structure given in first source | 2.07 | 1 | 0 | | |
2,5-dihydrofuran
2,5-dihydrofuran: structure in first source | 1.96 | 1 | 0 | | |
pentachloromethylthiobenzene
[no description available] | 2.11 | 1 | 0 | | |
4-nitrothiophenolate
4-nitrothiophenolate: RN given refers to parent cpd | 1.96 | 1 | 0 | | |
nile blue
Nile Blue: RN given refers to chloride; structure. nile blue A : An organic chloride salt having 5-amino-9-(diethylamino)benzo[a]phenoxazin-7-ium as the couterion. fluorescent dye which is also a potent photosensitiser for photodynamic therapy. | 2.52 | 2 | 0 | | |
carbonates
Carbonates: Salts or ions of the theoretical carbonic acid, containing the radical CO2(3-). Carbonates are readily decomposed by acids. The carbonates of the alkali metals are water-soluble; all others are insoluble. (From Grant & Hackh's Chemical Dictionary, 5th ed). carbonates : Organooxygen compounds that are salts or esters of carbonic acid, H2CO3. | 2.04 | 1 | 0 | carbon oxoanion | |
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 |
iridium
Iridium: A metallic element with the atomic symbol Ir, atomic number 77, and atomic weight 192.22. | 7.58 | 2 | 0 | cobalt group element atom;
platinum group metal atom | |
mercury
Mercury: A silver metallic element that exists as a liquid at room temperature. It has the atomic symbol Hg (from hydrargyrum, liquid silver), atomic number 80, and atomic weight 200.59. Mercury is used in many industrial applications and its salts have been employed therapeutically as purgatives, antisyphilitics, disinfectants, and astringents. It can be absorbed through the skin and mucous membranes which leads to MERCURY POISONING. Because of its toxicity, the clinical use of mercury and mercurials is diminishing.. mercury(0) : Elemental mercury of oxidation state zero. | 7.49 | 2 | 0 | elemental mercury;
zinc group element atom | neurotoxin |
molybdenum
Molybdenum: A metallic element with the atomic symbol Mo, atomic number 42, and atomic weight 95.95. It is an essential trace element, being a component of the enzymes xanthine oxidase, aldehyde oxidase, and nitrate reductase. | 2.4 | 2 | 0 | chromium group element atom | micronutrient |
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. | 2.81 | 3 | 0 | metal allergen;
nickel group element atom;
platinum group metal atom | |
platinum
Platinum: A heavy, soft, whitish metal, resembling tin, with atomic number 78, atomic weight 195.084, symbol Pt. It is used in manufacturing equipment for laboratory and industrial use. It occurs as a black powder (platinum black) and as a spongy substance (spongy platinum) and may have been known in Pliny's time as alutiae. | 2.07 | 1 | 0 | elemental platinum;
nickel group element atom;
platinum group metal atom | |
rhenium
Rhenium: A metal, atomic number 75, atomic weight 186.207, symbol Re. | 2.44 | 2 | 0 | manganese group element atom | |
ruthenium
Ruthenium: A hard, brittle, grayish-white rare earth metal with an atomic symbol Ru, atomic number 44, and atomic weight 101.07. It is used as a catalyst and hardener for PLATINUM and PALLADIUM. | 2.53 | 2 | 0 | iron 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. | 4.2 | 16 | 0 | copper group element atom;
elemental silver | Escherichia coli metabolite |
technetium
Technetium: The first artificially produced element and a radioactive fission product of URANIUM. Technetium has the atomic symbol Tc, and atomic number 43. All technetium isotopes are radioactive. Technetium 99m (m=metastable) which is the decay product of Molybdenum 99, has a half-life of about 6 hours and is used diagnostically as a radioactive imaging agent. Technetium 99 which is a decay product of technetium 99m, has a half-life of 210,000 years. | 2.44 | 2 | 0 | manganese group element atom | |
titanium
Titanium: A dark-gray, metallic element of widespread distribution but occurring in small amounts with atomic number, 22, atomic weight, 47.867 and symbol, Ti; specific gravity, 4.5; used for fixation of fractures. | 7.31 | 1 | 0 | titanium group element atom | |
tungsten
Tungsten: A metallic element with the atomic symbol W, atomic number 74, and atomic weight 183.85. It is used in many manufacturing applications, including increasing the hardness, toughness, and tensile strength of steel; manufacture of filaments for incandescent light bulbs; and in contact points for automotive and electrical apparatus. | 2.07 | 1 | 0 | chromium group element atom | micronutrient |
argon
Argon: A noble gas with the atomic symbol Ar, atomic number 18, and atomic weight 39.948. It is used in fluorescent tubes and wherever an inert atmosphere is desired and nitrogen cannot be used. | 2.06 | 1 | 0 | monoatomic argon;
noble gas atom;
p-block element atom | food packaging gas;
neuroprotective agent |
cadmium
Cadmium: An element with atomic symbol Cd, atomic number 48, and atomic weight 112.41. It is a metal and ingestion will lead to CADMIUM POISONING.. elemental cadmium : An element in the zinc group of the periodic table with atomic number 48, atomic mass 112, M.P. 321degreeC, and B.P. 765degreeC). An odourless, tasteless, and highly poisonous soft, ductile, lustrous metal with electropositive properties. It has eight stable isotopes: (106)Cd, (108)Cd,(110)Cd, (111)Cd, (112)Cd, (113)Cd, (114)Cd and (116)Cd, with (112)Cd and (114)Cd being the most common. | 7.07 | 1 | 0 | cadmium molecular entity;
zinc group element atom | |
chromium
Chromium: A trace element that plays a role in glucose metabolism. It has the atomic symbol Cr, atomic number 24, and atomic weight 52. According to the Fourth Annual Report on Carcinogens (NTP85-002,1985), chromium and some of its compounds have been listed as known carcinogens.. chromium ion : An chromium atom having a net electric charge.. chromium atom : A chromium group element atom that has atomic number 24. | 2.06 | 1 | 0 | chromium group element atom;
metal allergen | micronutrient |
gold
Gold: A yellow metallic element with the atomic symbol Au, atomic number 79, and atomic weight 197. It is used in jewelry, goldplating of other metals, as currency, and in dental restoration. Many of its clinical applications, such as ANTIRHEUMATIC AGENTS, are in the form of its salts. | 4.71 | 27 | 0 | copper group element atom;
elemental gold | |
uranium
Uranium: A radioactive element of the actinide series of metals. It has an atomic symbol U, atomic number 92, and atomic weight 238.03. U-235 is used as the fissionable fuel in nuclear weapons and as fuel in nuclear power reactors. | 2 | 1 | 0 | actinoid atom;
f-block element atom;
monoatomic uranium | |
ferric chloride
ferric chloride: RN given refers to cpd with MF of Fe-Cl3; used to induce experimental arterial thrombosis to evaluate antithrombotic agents | 2.05 | 1 | 0 | iron coordination entity | astringent;
Lewis acid |
phosphine
phosphane : The simplest phosphine, consisting of a single phosphorus atom with three hydrogens attached.. phosphine : Phosphane (PH3) and compounds derived from it by substituting one, two or three hydrogen atoms by hydrocarbyl groups: RPH2, R2PH, R3P (R =/= H) are called primary, secondary and tertiary phosphines, respectively. A specific phosphine is preferably named as a substituted phosphane. | 2.1 | 1 | 0 | mononuclear parent hydride;
phosphanes;
phosphine | carcinogenic agent;
fumigant insecticide |
deuterium
Deuterium: The stable isotope of hydrogen. It has one neutron and one proton in the nucleus. | 2.21 | 1 | 0 | dihydrogen | |
sodium selenite
disodium selenite : An inorganic sodium salt composed of sodium and selenite ions in a 2:1 ratio. | 2.03 | 1 | 0 | inorganic sodium salt;
selenite salt | nutraceutical |
carbendazim
carbendazim: carcinogen when combined with sodium nitrite; principle metabolite of thiophanate methyl & benomyl; structure. carbendazim : A member of the class of benzimidazoles that is 2-aminobenzimidazole in which the primary amino group is substituted by a methoxycarbonyl group. A fungicide, carbendazim controls Ascomycetes, Fungi Imperfecti, and Basidiomycetes on a wide variety of crops, including bananas, cereals, cotton, fruits, grapes, mushrooms, ornamentals, peanuts, sugarbeet, soybeans, tobacco, and vegetables. | 2.02 | 1 | 0 | benzimidazole fungicide;
benzimidazoles;
benzimidazolylcarbamate fungicide;
carbamate ester | antifungal agrochemical;
antinematodal drug;
metabolite;
microtubule-destabilising agent |
tiletamine hydrochloride
Cyclohexanones: Cyclohexane ring substituted by one or more ketones in any position.. cyclohexanones : Any alicyclic ketone based on a cyclohexane skeleton and its substituted derivatives thereof. | 2.78 | 3 | 0 | | |
iodine
[no description available] | 2.97 | 4 | 0 | halide anion;
monoatomic iodine | human metabolite |
osmium tetroxide
Osmium Tetroxide: (T-4)-Osmium oxide (OsO4). A highly toxic and volatile oxide of osmium used in industry as an oxidizing agent. It is also used as a histological fixative and stain and as a synovectomy agent in arthritic joints. Its vapor can cause eye, skin, and lung damage.. osmium tetroxide : An osmium coordination entity consisting of four oxygen atoms bound to a central osmium atom via covalent double bonds. | 2.06 | 1 | 0 | osmium coordination entity | fixative;
histological dye;
oxidising agent;
poison |
phenyl acetate
phenyl acetate: The ester formed between phenol and acetic acid. Don't confuse with phenylacetic acid derivatives listed under PHENYLACETATES.. phenyl acetate : An acetate ester obtained by the formal condensation of phenol with acetic acid. | 2.08 | 1 | 0 | benzenes;
phenyl acetates | |
4-anisaldehyde
4-anisaldehyde: RN given refers to cpd with specified locants for methoxy moieties; structure in Merck, 9th ed, #696. p-methoxybenzaldehyde : A member of the class of benzaldehydes consisting of benzaldehyde itself carrying a methoxy substituent at position 4. | 2.08 | 1 | 0 | benzaldehydes | bacterial metabolite;
human urinary metabolite;
insect repellent;
plant metabolite |
methylformamide
N-methylformamide : A member of the class of formamides having a N-methyl substituent. | 2 | 1 | 0 | formamides | |
pyrrolidine
[no description available] | 7.13 | 1 | 0 | azacycloalkane;
pyrrolidines;
saturated organic heteromonocyclic parent | |
tetrachloroethylene
Tetrachloroethylene: A chlorinated hydrocarbon used as an industrial solvent and cooling liquid in electrical transformers. It is a potential carcinogen. | 1.96 | 1 | 0 | chlorocarbon;
chloroethenes | nephrotoxic agent |
dimethylacetamide
hallucinogen : Drugs capable of inducing illusions, hallucinations, delusions, paranoid ideations and other alterations of mood and thinking.. N,N-dimethylacetamide : A member of the class of acetamides that is acetamide in which the hydrogens attached to the N atom have been replaced by two methyl groups respectively. Metabolite observed in cancer metabolism. | 2.05 | 1 | 0 | acetamides;
monocarboxylic acid amide | human metabolite |
alkenes
[no description available] | 3.53 | 8 | 0 | | |
captopril
Captopril: A potent and specific inhibitor of PEPTIDYL-DIPEPTIDASE A. It blocks the conversion of ANGIOTENSIN I to ANGIOTENSIN II, a vasoconstrictor and important regulator of arterial blood pressure. Captopril acts to suppress the RENIN-ANGIOTENSIN SYSTEM and inhibits pressure responses to exogenous angiotensin.. captopril : A L-proline derivative in which L-proline is substituted on nitrogen with a (2S)-2-methyl-3-sulfanylpropanoyl group. It is used as an anti-hypertensive ACE inhibitor drug. | 2.05 | 1 | 0 | alkanethiol;
L-proline derivative;
N-acylpyrrolidine;
pyrrolidinemonocarboxylic acid | antihypertensive agent;
EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor |
adenosine
quinquefolan B: isolated from roots of Panax quinquefolium L.; RN not in Chemline 10/87; RN from Toxlit | 7.06 | 1 | 0 | adenosines;
purines D-ribonucleoside | analgesic;
anti-arrhythmia drug;
fundamental metabolite;
human metabolite;
vasodilator agent |
trichloroacetamide
[no description available] | 1.96 | 1 | 0 | | |
trifluoromethanesulfonic acid
trifluoromethanesulfonic acid: deblocking reagent for peptide synthesis; RN given refers to parent cpd. triflic acid : A one-carbon compound that is methanesulfonic acid in which the hydrogens attached to the methyl carbon have been replaced by fluorines. | 2.03 | 1 | 0 | one-carbon compound;
perfluoroalkanesulfonic acid | |
glucose, (beta-d)-isomer
beta-D-glucose : D-Glucopyranose with beta configuration at the anomeric centre.. (1->4)-beta-D-glucan : A beta-D-glucan in which the glucose units are connected by (1->4) linkages.. (1->3)-beta-D-glucan : A beta-D-glucan in which the glucose units are connected by (1->3) linkages. | 2 | 1 | 0 | D-glucopyranose | epitope;
mouse metabolite |
surfactin peptide
surfactin peptide: antineoplastic product isolated from Bacillus sp. | 2.02 | 1 | 0 | | |
cephalosporin c
cephalosporin C: RN given refers to parent cpd; structure in Merck, 9th ed, #1937. cephalosporin C : A cephalosporin antibiotic carrying a 3-acetoxymethyl substituent and a 6-oxo-N(6)-L-lysino group at position 7. | 1.97 | 1 | 0 | cephalosporin | fungal metabolite |
naphthalimides
Naphthalimides: Compounds with three fused rings that appear like a naphthalene fused to piperidone or like a benz(de)isoquinoline-1,3-dione (not to be confused with BENZYLISOQUINOLINES which have a methyl separating the naphthyl from the benzyl rings). Members are CYTOTOXINS. | 2.07 | 1 | 0 | | |
porphine
porphine: structure given in first source | 2.02 | 1 | 0 | | |
triazoles
Triazoles: Heterocyclic compounds containing a five-membered ring with two carbon atoms and three nitrogen atoms with the molecular formula C2H3N3.. triazoles : An azole in which the five-membered heterocyclic aromatic skeleton contains three N atoms and two C atoms. | 2.21 | 1 | 0 | 1,2,3-triazole | |
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 |
3-chloroperbenzoic acid
3-chloroperbenzoic acid: oxidizing agent | 2 | 1 | 0 | monochlorobenzenes;
peroxy acid | |
bromosuccinic acid
bromosuccinic acid: RN given refers to undesignated isomer. bromosuccinic acid : A dicarboxylic acid that is succinic acid substituted at position 2 by a bromine atom. | 2.25 | 1 | 0 | 2-bromocarboxylic acid;
dicarboxylic acid | |
3,4-dimethoxy-5-hydroxybenzoic acid
3,4-dimethoxy-5-hydroxybenzoic acid: thiopurine methyltransferase inhibitor | 1.96 | 1 | 0 | trihydroxybenzoic acid | |
3,5-dihydroxy-4-methoxybenzoic acid
3,5-dihydroxy-4-methoxybenzoic acid: catechol methyltransferase inhibitor; N1 same as NM | 1.96 | 1 | 0 | trihydroxybenzoic acid | |
2,4-diamino-5-benzylpyrimidine
2,4-diamino-5-benzylpyrimidine: structure given in first source | 1.96 | 1 | 0 | | |
homocysteine
Homocysteine: A thiol-containing amino acid formed by a demethylation of METHIONINE.. homocysteine : A sulfur-containing amino acid consisting of a glycine core with a 2-mercaptoethyl side-chain.. L-homocysteine : A homocysteine that has L configuration. | 2.15 | 1 | 0 | amino acid zwitterion;
homocysteine;
serine family amino acid | fundamental metabolite;
mouse metabolite |
4-mercaptobenzoate
4-mercaptobenzoate: substrate for 4-hydroxybenzoate hydroxylase | 2.42 | 2 | 0 | | |
5-formyl-2'-deoxyuridine
5-formyl-2'-deoxyuridine: structure given in first source | 2.05 | 1 | 0 | | |
n-acetyldehydroalanine methyl ester
N-acetyldehydroalanine methyl ester: modifies amino & sulfhydryl groups in amino acids & proteins; structure | 2.04 | 1 | 0 | | |
2,2,5,7,8-pentamethyl-1-hydroxychroman
2,2,5,7,8-pentamethyl-1-hydroxychroman: a Vitamin E derivative. chromanol : Any member of the class of chromanes that is chromane substituted by one or more hydroxy groups. | 2 | 1 | 0 | | |
hydrogen sulfite
[no description available] | 2.03 | 1 | 0 | sulfur oxoanion | human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite |
cyanates
Cyanates: Organic salts of cyanic acid containing the -OCN radical.. cyanates : Salts and esters of cyanic acid, HOC#N; compounds carrying the cyanate functional group -O-C#N.. isocyanates : Organonitrogen compounds that are derivatives of isocyanic acid; compounds containing the isocyanate functional group -N=C=O (as opposed to the cyanate group, -O-C#N). | 2.1 | 1 | 0 | | |
s-benzyl-n-acetyl-l-cysteine
S-benzyl-N-acetyl-L-cysteine: RN given refers to (L)-isomer. N-acetyl-S-benzyl-L-cysteine : The S-benzyl derivative of N-acetyl-L-cysteine. | 2.01 | 1 | 0 | organic sulfide;
S-substituted N-acetyl-L-cysteine | human urinary metabolite;
rat metabolite |
tris(2-carboxyethyl)phosphine
tris(2-carboxyethyl)phosphine: water-soluble reagent which irreversibly reduces disulfides to thiols at room temperature & is active below neutral pH; used for quantitation of iodine and iodate. TCEP : A tertiary phosphine in which phosphane is substituted with three 2-carboxyethyl groups. It is a commonly used reducing agent. | 2.11 | 1 | 0 | phosphine derivative;
tricarboxylic acid | reducing agent |
beta-phenylcysteine
[no description available] | 2.21 | 1 | 0 | | |
n-iodosuccinimide
[no description available] | 7.45 | 2 | 0 | dicarboximide;
pyrrolidinone | |
cysteine isopropyl ester
cysteine isopropyl ester: a chemoprotectant against paracetamol-induced toxicity | 1.99 | 1 | 0 | | |
umifenovir
umifenovir: an antiviral agent | 1.98 | 1 | 0 | indolyl carboxylic acid | |
proline
Proline: A non-essential amino acid that is synthesized from GLUTAMIC ACID. It is an essential component of COLLAGEN and is important for proper functioning of joints and tendons.. proline : An alpha-amino acid that is pyrrolidine bearing a carboxy substituent at position 2. | 7.44 | 2 | 0 | amino acid zwitterion;
glutamine family amino acid;
L-alpha-amino acid;
proline;
proteinogenic amino acid | algal metabolite;
compatible osmolytes;
Escherichia coli metabolite;
micronutrient;
mouse metabolite;
nutraceutical;
Saccharomyces cerevisiae metabolite |
singlet oxygen
Singlet Oxygen: An excited state of molecular oxygen generated photochemically or chemically. Singlet oxygen reacts with a variety of biological molecules such as NUCLEIC ACIDS; PROTEINS; and LIPIDS; causing oxidative damages. | 2.03 | 1 | 0 | chalcogen;
monoatomic oxygen;
nonmetal atom | macronutrient |
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 | |
pyropheophorbide a
pyropheophorbide a: RN given refers to (3S-trans)-isomer | 2.06 | 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. | 2.05 | 1 | 0 | biotins;
vitamin B7 | coenzyme;
cofactor;
Escherichia coli metabolite;
fundamental metabolite;
human metabolite;
mouse metabolite;
nutraceutical;
prosthetic group;
Saccharomyces cerevisiae metabolite |
organophosphonates
hydrogenphosphite : A divalent inorganic anion resulting from the removal of a proton from two of the hydroxy groups of phosphorous acid. | 1.94 | 1 | 0 | divalent inorganic anion;
phosphite ion | |
4-mercaptophenol
4-mercaptophenol: structure in first source | 7.46 | 2 | 0 | | |
n-acetylneuraminic acid
N-Acetylneuraminic Acid: An N-acyl derivative of neuraminic acid. N-acetylneuraminic acid occurs in many polysaccharides, glycoproteins, and glycolipids in animals and bacteria. (From Dorland, 28th ed, p1518). N-acetylneuraminic acid : An N-acylneuraminic acid where the N-acyl group is specified as acetyl. | 2.03 | 1 | 0 | N-acetylneuraminic acids | antioxidant;
bacterial metabolite;
EC 3.2.1.18 (exo-alpha-sialidase) inhibitor;
human metabolite;
mouse metabolite |
cefoxitin
Cefoxitin: A semisynthetic cephamycin antibiotic resistant to beta-lactamase.. cefoxitin : A semisynthetic cephamycin antibiotic which, in addition to the methoxy group at the 7alpha position, has 2-thienylacetamido and carbamoyloxymethyl side-groups. It is resistant to beta-lactamase. | 1.97 | 1 | 0 | beta-lactam antibiotic allergen;
cephalosporin;
cephamycin;
semisynthetic derivative | antibacterial drug |
fengycin
fengycin: lipopeptide from Bacillus subtilis | 2.02 | 1 | 0 | cyclodepsipeptide | |
maleic acid
maleic acid: RN given refers to parent cpd(Z)-isomer which is maleic acid; all RR's given refer to (Z)-isomer; (E)-isomer is fumaric acid. maleic acid : A butenedioic acid in which the double bond has cis- (Z)-configuration. | 2.25 | 1 | 0 | butenedioic acid | algal metabolite;
mouse metabolite;
plant metabolite |
e-z cinnamic acid
cinnamic acid : A monocarboxylic acid that consists of acrylic acid bearing a phenyl substituent at the 3-position. It is found in Cinnamomum cassia.. trans-cinnamic acid : The E (trans) isomer of cinnamic acid | 2.21 | 1 | 0 | cinnamic acid | plant metabolite |
glycosides
[no description available] | 2.1 | 1 | 0 | | |
chalcone
trans-chalcone : The trans-isomer of chalcone. | 2.21 | 1 | 0 | chalcone | EC 3.2.1.1 (alpha-amylase) inhibitor |
phenyllithium
phenyllithium: structure in first source | 2.03 | 1 | 0 | | |
beta-ionone
beta-ionone: stimulator of carotenogenesis; carotenoid inhibitor; intermediate in synthesis of Vit A; RN given refers to cpd without isomeric designation; structure. beta-ionone : An ionone that is but-3-en-2-one substituted by a 2,6,6-trimethylcyclohex-1-en-1-yl group at position 4. | 2 | 1 | 0 | ionone | antioxidant;
fragrance |
tiamulin
tiamulin: 81723 HFU and tiamutin are for fumarate salt; prevents senescence in ascomycete; pleuromutilin derivative; RN given refers to ((3aS-(3aalpha,4beta,5alpha,6alpha,8beta,9alpha,9abeta,10S*))-isomer. tiamulin : A carbotricyclic compound that is pleuromutilin in which the hydroxyacetate group is replaced by a 2-{[2-(diethylamino)ethyl]sulfanyl}acetate group. An antibacterial drug, tiamulin is used in veterinary medicine (generally as its hydrogen fumarate salt) for the treatment of swine dysentery caused by Serpulina hyodysenteriae. | 2.17 | 1 | 0 | carbotricyclic compound;
carboxylic ester;
cyclic ketone;
organic sulfide;
secondary alcohol;
semisynthetic derivative;
tertiary amino compound;
tetracyclic diterpenoid | antibacterial drug |
isoeugenol
trans-isoeugenol : The trans-stereoisomer of isoeugenol. | 7.03 | 1 | 0 | isoeugenol | plant metabolite |
methimazole
Methimazole: A thioureylene antithyroid agent that inhibits the formation of thyroid hormones by interfering with the incorporation of iodine into tyrosyl residues of thyroglobulin. This is done by interfering with the oxidation of iodide ion and iodotyrosyl groups through inhibition of the peroxidase enzyme.. methimazole : A member of the class of imidazoles that it imidazole-2-thione in which a methyl group replaces the hydrogen which is attached to a nitrogen. | 2.03 | 1 | 0 | 1,3-dihydroimidazole-2-thiones | antithyroid drug |
2-mercaptothiazoline
[no description available] | 2.03 | 1 | 0 | | |
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 |
1,6-anhydro-beta-glucopyranose
1,6-anhydro-beta-glucopyranose: RN given refers to (beta-D)-isomer. levoglucosan : A anhydrohexose that is the 1,6-anhydro-derivative of beta-D-glucopyranose. | 2.01 | 1 | 0 | anhydrohexose | Arabidopsis thaliana metabolite;
biomarker;
human metabolite |
nadp
[no description available] | 1.96 | 1 | 0 | | |
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 | |
dipyrromethene
dipyrromethene: structure in first source. dipyrrin : A dipyrrin that consists of pyrrole bearing a pyrrol-2-ylidenemethyl substituent at the 2-position. | 2.45 | 2 | 0 | dipyrrins | |
mycosubtiline
mycosubtiline: antifungal agent isolated from Bacillus subtilis which is a mixture of homologous lipopeptides | 2.02 | 1 | 0 | | |
1,4-benzothiazine
[no description available] | 2.07 | 1 | 0 | | |
4-mercaptophenylboronic acid
4-mercaptophenylboronic acid: structure in first source | 7.03 | 1 | 0 | | |
2-mercaptoacetate
2-mercaptoacetate: RN given refers to parent cpd | 1.92 | 1 | 0 | monocarboxylic acid anion | |
9-mesityl-10-methylacridinium
9-mesityl-10-methylacridinium: structure in first source | 2.1 | 1 | 0 | | |
diethyl maleate
diethyl maleate : A maleate ester resulting from the formal condensation of both carboxy groups of maleic acid with ethanol. A colourless liquid at room temperature (m.p. -10degreeC) with boiling point 220degreeC at 1 atm., it is commonly used as a dienophile for Diels-Alder-type cycloaddition reactions in organic synthesis. | 1.97 | 1 | 0 | ethyl ester;
maleate ester | glutathione depleting agent |
linoleic acid
Linoleic Acid: A doubly unsaturated fatty acid, occurring widely in plant glycosides. It is an essential fatty acid in mammalian nutrition and is used in the biosynthesis of prostaglandins and cell membranes. (From Stedman, 26th ed). linoleic acid : An octadecadienoic acid in which the two double bonds are at positions 9 and 12 and have Z (cis) stereochemistry. | 2.11 | 1 | 0 | octadecadienoic acid;
omega-6 fatty acid | algal metabolite;
Daphnia galeata metabolite;
plant metabolite |
zinostatin
Zinostatin: An enediyne that alkylates DNA and RNA like MITOMYCIN does, so it is cytotoxic. | 2.01 | 1 | 0 | | |
anthramycin
[no description available] | 1.97 | 1 | 0 | | |
lead
Lead: A soft, grayish metal with poisonous salts; atomic number 82, atomic weight 207.2, symbol Pb. | 7.07 | 1 | 0 | carbon group element atom;
elemental lead;
metal atom | neurotoxin |
tin
[no description available] | 7.05 | 1 | 0 | carbon group element atom;
elemental tin;
metal atom | micronutrient |
sulfur
Sulfur: An element that is a member of the chalcogen family. It has an atomic symbol S, atomic number 16, and atomic weight [32.059; 32.076]. It is found in the amino acids cysteine and methionine. | 8.44 | 7 | 0 | chalcogen;
nonmetal atom | macronutrient |
fumarates
Fumarates: Compounds based on fumaric acid.. fumarate(2-) : A C4-dicarboxylate that is the E-isomer of but-2-enedioate(2-) | 2.25 | 1 | 0 | butenedioate;
C4-dicarboxylate | human metabolite;
metabolite;
Saccharomyces cerevisiae 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. | 3.87 | 11 | 0 | cysteinium | fundamental metabolite |
silicon
Silicon: A trace element that constitutes about 27.6% of the earth's crust in the form of SILICON DIOXIDE. It does not occur free in nature. Silicon has the atomic symbol Si, atomic number 14, and atomic weight [28.084; 28.086]. | 7.78 | 3 | 0 | carbon group element atom;
metalloid atom;
nonmetal atom | |
famotidine
[no description available] | 2.04 | 1 | 0 | 1,3-thiazoles;
guanidines;
sulfonamide | anti-ulcer drug;
H2-receptor antagonist;
P450 inhibitor |
carbocyanines
Carbocyanines: Compounds that contain three methine groups. They are frequently used as cationic dyes used for differential staining of biological materials. | 2.69 | 2 | 0 | cyanine dye;
organic iodide salt | fluorochrome |
selenium
Selenium: An element with the atomic symbol Se, atomic number 34, and atomic weight 78.97. It is an essential micronutrient for mammals and other animals but is toxic in large amounts. Selenium protects intracellular structures against oxidative damage. It is an essential component of GLUTATHIONE PEROXIDASE. | 2.06 | 1 | 0 | chalcogen;
nonmetal atom | micronutrient |
tellurium
Tellurium: An element that is a member of the chalcogen family. It has the atomic symbol Te, atomic number 52, and atomic weight 127.60. It has been used as a coloring agent and in the manufacture of electrical equipment. Exposure may cause nausea, vomiting, and CNS depression. | 2.42 | 2 | 0 | chalcogen;
metalloid atom | |
benzeneselenol
benzeneselenol: RN given refers to parent cpd | 2.76 | 3 | 0 | | |
selenocyanic acid
[no description available] | 2.1 | 1 | 0 | organic radical | |
mocetinostat
mocetinostat: undergoing phase II clinical trials for treatment of cancer. mocetinostat : A benzamide obtained by formal condensation of the carboxy group of 4-({[4-(pyridin-3-yl)pyrimidin-2-yl]amino}methyl)benzoic acid with one of the amino groups of benzene-1,2-diamine. It is an orally active and isotype-selective HDAC inhibitor which exhibits antitumour activity (IC50 = 0.15, 0.29, 1.66 and 0.59 muM for HDAC1, HDAC2, HDAC3 and HDAC11). | 2.07 | 1 | 0 | aminopyrimidine;
benzamides;
pyridines;
secondary amino compound;
secondary carboxamide;
substituted aniline | antineoplastic agent;
apoptosis inducer;
autophagy inducer;
cardioprotective agent;
EC 3.5.1.98 (histone deacetylase) inhibitor;
hepatotoxic agent |
hyacinthacine a2
hyacinthacine A2: structure in first source | 2.03 | 1 | 0 | | |
oxadiazoles
Oxadiazoles: Compounds containing five-membered heteroaromatic rings containing two carbons, two nitrogens, and one oxygen atom which exist in various regioisomeric forms. | 1.98 | 1 | 0 | | |
syringomycin
syringomycin: from Pseudomonas syringae; phytotoxin; small peptide containing molecule. syringomycin : A class of cyclodepsipeptides which are secreted by the plant pathogen Pseudomonas syringae. Composed from nine nonribosomally synthesised amino acids bonded to a fatty acid hydrocarbon tail. | 2.02 | 1 | 0 | | |
tomaymycin
tomaymycin: structure. tomaymycin : A pyrrolobenzodiazepine that is (11aS)-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine which is substituted at positions 2,5,7,8 and 11R by ethylidene, oxo, methoxy, hydroxy and methoxy groups, respectively. It is a natural product of Streptomyces achromogenes that binds covalently with guanine in the minor groove of DNA. It is an antitumoral compound which is active in ovarian, plasmacytoma, and leukemia cancer cell lines at nanomolar concentrations.. (Z)-tomaymycin : The (Z)-isomer of tomaymycin. | 1.97 | 1 | 0 | tomaymycin | |
oligonucleotides
[no description available] | 7.01 | 1 | 0 | | |
chlorophyll a
Chlorophyll: Porphyrin derivatives containing magnesium that act to convert light energy in photosynthetic organisms.. chlorophyll : A family of magnesium porphyrins, defined by the presence of a fifth ring beyond the four pyrrole-like rings. The rings can have various side chains which usually include a long phytol chain. | 2.47 | 2 | 0 | chlorophyll;
methyl ester | cofactor |
chitosan
[no description available] | 7.57 | 2 | 0 | | |
merocyanine dye
merocyanine dye: fluorescent dye used for studying axons 2 position on pyrimidine ring may be S or O; RN given refers to Na salt; structure | 2.25 | 1 | 0 | | |
sodium trifluoromethanesulfinate
[no description available] | 7.31 | 1 | 0 | | |
4,4-difluoro-4-bora-3a,4a-diaza-s-indacene
[no description available] | 2.49 | 2 | 0 | BODIPY compound | |
nitrogenase
Nitrogenase: An enzyme system that catalyzes the fixing of nitrogen in soil bacteria and blue-green algae (CYANOBACTERIA). EC 1.18.6.1. | 2 | 1 | 0 | | |
piperidines
Piperidines: A family of hexahydropyridines. | 2.04 | 1 | 0 | | |
interleukin-8
Interleukin-8: A member of the CXC chemokine family that plays a role in the regulation of the acute inflammatory response. It is secreted by variety of cell types and induces CHEMOTAXIS of NEUTROPHILS and other inflammatory cells. | 2.04 | 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. | 7.1 | 1 | 0 | | |
salicylates
Salicylates: The salts or esters of salicylic acids, or salicylate esters of an organic acid. Some of these have analgesic, antipyretic, and anti-inflammatory activities by inhibiting prostaglandin synthesis.. hydroxybenzoate : Any benzoate derivative carrying a single carboxylate group and at least one hydroxy substituent.. salicylates : Any salt or ester arising from reaction of the carboxy group of salicylic acid, or any ester resulting from the condensation of the phenolic hydroxy group of salicylic acid with an organic acid.. salicylate : A monohydroxybenzoate that is the conjugate base of salicylic acid. | 2.66 | 3 | 0 | monohydroxybenzoate | plant metabolite |
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. | 2.47 | 2 | 0 | benzenes;
hydroxycoumarin;
methyl ketone | |
nitrophenols
Nitrophenols: PHENOLS carrying nitro group substituents. | 1.94 | 1 | 0 | | |
guanosine monophosphate
Guanosine Monophosphate: A guanine nucleotide containing one phosphate group esterified to the sugar moiety and found widely in nature.. guanosine 5'-monophosphate : A purine ribonucleoside 5'-monophosphate having guanine as the nucleobase. | 1.98 | 1 | 0 | guanosine 5'-phosphate;
purine ribonucleoside 5'-monophosphate | biomarker;
Escherichia coli metabolite;
metabolite;
mouse metabolite |
pheophytin a
pheophytin a: structure given in first source; RN given refers to (3S-(3alpha(2E,7S*,11S*),4beta,21beta))-isomer | 2.47 | 2 | 0 | | |
allopurinol
Allopurinol: A XANTHINE OXIDASE inhibitor that decreases URIC ACID production. It also acts as an antimetabolite on some simpler organisms.. allopurinol : A bicyclic structure comprising a pyrazole ring fused to a hydroxy-substituted pyrimidine ring. | 2.37 | 2 | 0 | nucleobase analogue;
organic heterobicyclic compound | antimetabolite;
EC 1.17.3.2 (xanthine oxidase) inhibitor;
gout suppressant;
radical scavenger |
chlorophyll d
chlorophyll d: RN given refers to the (SP-4-2-(3S-(3alpha(2E,7S*,11S*),4beta,21beta)))-isomer | 2.47 | 2 | 0 | | |
molybdenum cofactor
molybdenum cofactor: also see records for molybdopterin cytosine dinucleotide and molybdopterin guanine dinucleotide. MoO2-molybdopterin cofactor(2-) : An organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of MoO2-molybdopterin cofactor.. MoO2-molybdopterin cofactor : An Mo-molybdopterin cofactor in which the coordinated molybdenum species is MoO2. | 1.96 | 1 | 0 | Mo-molybdopterin cofactor;
organophosphate oxoanion | |
metallothionein
Metallothionein: A low-molecular-weight (approx. 10 kD) protein occurring in the cytoplasm of kidney cortex and liver. It is rich in cysteinyl residues and contains no aromatic amino acids. Metallothionein shows high affinity for bivalent heavy metals. | 2.02 | 1 | 0 | | |