| Substance | Relationship Strength | Studies | Trials | Classes | Roles |
|---|
protocatechuic acid
protocatechuic acid: RN given refers to parent cpd; structure. 3,4-dihydroxybenzoic acid : A dihydroxybenzoic acid in which the hydroxy groups are located at positions 3 and 4. | 2.44 | 2 | 0 | catechols;
dihydroxybenzoic acid | antineoplastic agent;
EC 1.1.1.25 (shikimate dehydrogenase) inhibitor;
EC 1.14.11.2 (procollagen-proline dioxygenase) inhibitor;
human xenobiotic metabolite;
plant metabolite |
3-oxoadipic acid
3-oxoadipic acid: RN given refers to parent cpd. 3-oxoadipic acid : An oxo dicarboxylic acid consisting of adipic acid having a single oxo group at the 3-position. | 2.31 | 1 | 0 | dicarboxylic fatty acid;
oxo dicarboxylic acid | bacterial xenobiotic metabolite;
human metabolite |
4-hydroxybenzoic acid
4-hydroxybenzoic acid : A monohydroxybenzoic acid that is benzoic acid carrying a hydroxy substituent at C-4 of the benzene ring. | 2.06 | 1 | 0 | monohydroxybenzoic acid | algal metabolite;
plant metabolite |
ethylene glycol
Ethylene Glycol: A colorless, odorless, viscous dihydroxy alcohol. It has a sweet taste, but is poisonous if ingested. Ethylene glycol is the most important glycol commercially available and is manufactured on a large scale in the United States. It is used as an antifreeze and coolant, in hydraulic fluids, and in the manufacture of low-freezing dynamites and resins.. ethanediol : Any diol that is ethane or substituted ethane carrying two hydroxy groups.. ethylene glycol : A 1,2-glycol compound produced via reaction of ethylene oxide with water. | 4.05 | 13 | 0 | ethanediol;
glycol | metabolite;
mouse metabolite;
solvent;
toxin |
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. | 2.31 | 1 | 0 | monocarboxylic acid | antimicrobial food preservative;
Daphnia magna metabolite;
food acidity regulator;
protic solvent |
acetaldehyde
Acetaldehyde: A colorless, flammable liquid used in the manufacture of acetic acid, perfumes, and flavors. It is also an intermediate in the metabolism of alcohol. It has a general narcotic action and also causes irritation of mucous membranes. Large doses may cause death from respiratory paralysis.. acetaldehyde : The aldehyde formed from acetic acid by reduction of the carboxy group. It is the most abundant carcinogen in tobacco smoke.. aldehyde : A compound RC(=O)H, in which a carbonyl group is bonded to one hydrogen atom and to one R group.. acetyl group : A group, formally derived from acetic acid by dehydroxylation, which is fundamental to the biochemistry of all forms of life. When bound to coenzyme A, it is central to the metabolism of carbohydrates and fats. | 2.31 | 1 | 0 | aldehyde | carcinogenic agent;
EC 3.5.1.4 (amidase) inhibitor;
electron acceptor;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
mutagen;
oxidising agent;
Saccharomyces cerevisiae metabolite;
teratogenic agent |
acetone
methyl ketone : A ketone of formula RC(=O)CH3 (R =/= H). | 2.41 | 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] | 2.17 | 1 | 0 | 6-aminopurines;
purine nucleobase | Daphnia magna metabolite;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite |
adipic acid
adipic acid : An alpha,omega-dicarboxylic acid that is the 1,4-dicarboxy derivative of butane. | 5.07 | 30 | 0 | alpha,omega-dicarboxylic acid;
dicarboxylic fatty acid | food acidity regulator;
human xenobiotic metabolite |
benzaldehyde
[no description available] | 2.05 | 1 | 0 | benzaldehydes | EC 3.1.1.3 (triacylglycerol lipase) inhibitor;
EC 3.5.5.1 (nitrilase) inhibitor;
flavouring agent;
fragrance;
odorant receptor agonist;
plant metabolite |
benzene
[no description available] | 2.46 | 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. | 8.16 | 5 | 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 |
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. | 2.15 | 1 | 0 | monocarboxylic acid | antibacterial agent;
astringent;
metabolite;
protic solvent;
solvent |
catechol
[no description available] | 2.31 | 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). | 4.3 | 17 | 0 | alkane;
gas molecular entity;
mononuclear parent hydride;
one-carbon compound | bacterial metabolite;
fossil fuel;
greenhouse gas |
chloroacetic acid
chloroacetic acid: urinary metabolite of vinyl chloride; RN given refers to parent cpd; structure. chloroacetic acid : A chlorocarboxylic acid that is acetic acid carrying a 2-chloro substituent. | 2.07 | 1 | 0 | chlorocarboxylic acid;
haloacetic acid | alkylating agent;
herbicide |
chlorine
chloride : A halide anion formed when chlorine picks up an electron to form an an anion. | 3.47 | 7 | 0 | halide anion;
monoatomic chlorine | cofactor;
Escherichia coli metabolite;
human metabolite |
coumarin
2H-chromen-2-one: coumarin derivative | 2.13 | 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). | 2.06 | 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. | 2.25 | 1 | 0 | cresol | human xenobiotic metabolite |
octane
Octanes: Eight-carbon saturated hydrocarbon group of the methane series. Include isomers and derivatives.. octane : A straight chain alkane composed of 8 carbon atoms. | 2.05 | 1 | 0 | alkane | xenobiotic |
3,4-dihydroxyphenylacetic acid
3,4-Dihydroxyphenylacetic Acid: A deaminated metabolite of LEVODOPA.. (3,4-dihydroxyphenyl)acetic acid : A dihydroxyphenylacetic acid having the two hydroxy substituents located at the 3- and 4-positions. It is a metabolite of dopamine.. dihydroxyphenylacetic acid : A dihydroxy monocarboxylic acid consisting of phenylacetic acid having two phenolic hydroxy substituents. | 1.97 | 1 | 0 | catechols;
dihydroxyphenylacetic acid | human metabolite |
lactic acid
Lactic Acid: A normal intermediate in the fermentation (oxidation, metabolism) of sugar. The concentrated form is used internally to prevent gastrointestinal fermentation. (From Stedman, 26th ed). 2-hydroxypropanoic acid : A 2-hydroxy monocarboxylic acid that is propanoic acid in which one of the alpha-hydrogens is replaced by a hydroxy group. | 4.22 | 4 | 0 | 2-hydroxy monocarboxylic acid | algal metabolite;
Daphnia magna 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. | 2.07 | 1 | 0 | sulfoxide;
volatile organic compound | alkylating agent;
antidote;
Escherichia coli metabolite;
geroprotector;
MRI contrast agent;
non-narcotic analgesic;
polar aprotic solvent;
radical scavenger |
glycerol
Moon: The natural satellite of the planet Earth. It includes the lunar cycles or phases, the lunar month, lunar landscapes, geography, and soil. | 8.14 | 4 | 0 | alditol;
triol | algal metabolite;
detergent;
Escherichia coli metabolite;
geroprotector;
human metabolite;
mouse metabolite;
osmolyte;
Saccharomyces cerevisiae metabolite;
solvent |
glycolaldehyde
[no description available] | 2.41 | 1 | 0 | glycolaldehydes | fundamental metabolite;
human metabolite |
glycolic acid
glycolic acid: RN given refers to parent cpd. glycolic acid : A 2-hydroxy monocarboxylic acid that is acetic acid where the methyl group has been hydroxylated. | 3.22 | 3 | 0 | 2-hydroxy monocarboxylic acid;
primary alcohol | keratolytic drug;
metabolite |
hydrogen carbonate
Bicarbonates: Inorganic salts that contain the -HCO3 radical. They are an important factor in determining the pH of the blood and the concentration of bicarbonate ions is regulated by the kidney. Levels in the blood are an index of the alkali reserve or buffering capacity.. hydrogencarbonate : The carbon oxoanion resulting from the removal of a proton from carbonic acid. | 1.95 | 1 | 0 | carbon oxoanion | cofactor;
Escherichia coli metabolite;
human 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. | 4.55 | 7 | 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. | 2.11 | 1 | 0 | imidazole | |
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. | 2.6 | 1 | 0 | alkyl alcohol;
one-carbon compound;
primary alcohol;
volatile organic compound | amphiprotic solvent;
Escherichia coli metabolite;
fuel;
human metabolite;
mouse metabolite;
Mycoplasma genitalium metabolite |
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. | 2.99 | 4 | 0 | metal allergen;
nickel group element atom | epitope;
micronutrient |
nitrates
Nitrates: Inorganic or organic salts and esters of nitric acid. These compounds contain the NO3- radical. | 3.17 | 5 | 0 | monovalent inorganic anion;
nitrogen oxoanion;
reactive nitrogen species | |
nitrites
Nitrites: Salts of nitrous acid or compounds containing the group NO2-. The inorganic nitrites of the type MNO2 (where M=metal) are all insoluble, except the alkali nitrites. The organic nitrites may be isomeric, but not identical with the corresponding nitro compounds. (Grant & Hackh's Chemical Dictionary, 5th ed) | 2.47 | 2 | 0 | monovalent inorganic anion;
nitrogen oxoanion;
reactive nitrogen species | human metabolite |
oxalic acid
Oxalic Acid: A strong dicarboxylic acid occurring in many plants and vegetables. It is produced in the body by metabolism of glyoxylic acid or ascorbic acid. It is not metabolized but excreted in the urine. It is used as an analytical reagent and general reducing agent.. oxalic acid : An alpha,omega-dicarboxylic acid that is ethane substituted by carboxyl groups at positions 1 and 2. | 2.52 | 2 | 0 | alpha,omega-dicarboxylic acid | algal metabolite;
human metabolite;
plant metabolite |
phthalic acid
phthalic acid: RN given refers to parent cpd; structure in Merck Index, 9th ed, #7178. phthalic acid : A benzenedicarboxylic acid cosisting of two carboxy groups at ortho positions. | 6.77 | 27 | 0 | benzenedicarboxylic acid | human xenobiotic metabolite |
diphosphoric acid
diphosphoric acid : An acyclic phosphorus acid anhydride obtained by condensation of two molecules of phosphoric acid. | 2.21 | 1 | 0 | acyclic phosphorus acid anhydride;
phosphorus oxoacid | Escherichia coli metabolite |
pyridoxine
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol: structure in first source. vitamin B6 : Any member of the group of pyridines that exhibit biological activity against vitamin B6 deficiency. Vitamin B6 deficiency is associated with microcytic anemia, electroencephalographic abnormalities, dermatitis with cheilosis (scaling on the lips and cracks at the corners of the mouth) and glossitis (swollen tongue), depression and confusion, and weakened immune function. Vitamin B6 consists of the vitamers pyridoxine, pyridoxal, and pyridoxamine and their respective 5'-phosphate esters (and includes their corresponding ionized and salt forms). | 1.97 | 1 | 0 | hydroxymethylpyridine;
methylpyridines;
monohydroxypyridine;
vitamin B6 | cofactor;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite |
succinic acid
Succinic Acid: A water-soluble, colorless crystal with an acid taste that is used as a chemical intermediate, in medicine, the manufacture of lacquers, and to make perfume esters. It is also used in foods as a sequestrant, buffer, and a neutralizing agent. (Hawley's Condensed Chemical Dictionary, 12th ed, p1099; McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed, p1851). succinic acid : An alpha,omega-dicarboxylic acid resulting from the formal oxidation of each of the terminal methyl groups of butane to the corresponding carboxy group. It is an intermediate metabolite in the citric acid cycle. | 3.91 | 3 | 0 | alpha,omega-dicarboxylic acid;
C4-dicarboxylic acid | anti-ulcer drug;
fundamental metabolite;
micronutrient;
nutraceutical;
radiation protective agent |
taurine
[no description available] | 2.45 | 2 | 0 | amino sulfonic acid;
zwitterion | antioxidant;
Escherichia coli metabolite;
glycine receptor agonist;
human metabolite;
mouse metabolite;
nutrient;
radical scavenger;
Saccharomyces cerevisiae metabolite |
thiamine
thiamine(1+) : A primary alcohol that is 1,3-thiazol-3-ium substituted by (4-amino-2-methylpyrimidin-5-yl)methyl, methyl and 2-hydroxyethyl groups at positions 3, 4 and 5, respectively. | 1.97 | 1 | 0 | primary alcohol;
vitamin B1 | Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite |
uracil
2,4-dihydroxypyrimidine: a urinary biomarker for bipolar disorder | 2.07 | 1 | 0 | pyrimidine nucleobase;
pyrimidone | allergen;
Daphnia magna metabolite;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
prodrug;
Saccharomyces cerevisiae metabolite |
uric acid
Uric Acid: An oxidation product, via XANTHINE OXIDASE, of oxypurines such as XANTHINE and HYPOXANTHINE. It is the final oxidation product of purine catabolism in humans and primates, whereas in most other mammals URATE OXIDASE further oxidizes it to ALLANTOIN.. uric acid : An oxopurine that is the final oxidation product of purine metabolism.. 6-hydroxy-1H-purine-2,8(7H,9H)-dione : A tautomer of uric acid having oxo groups at C-2 and C-8 and a hydroxy group at C-6.. 7,9-dihydro-1H-purine-2,6,8(3H)-trione : An oxopurine in which the purine ring is substituted by oxo groups at positions 2, 6, and 8. | 1.96 | 1 | 0 | uric acid | Escherichia coli metabolite;
human metabolite;
mouse metabolite |
urea
pseudourea: clinical use; structure. isourea : A carboximidic acid that is the imidic acid tautomer of urea, H2NC(=NH)OH, and its hydrocarbyl derivatives. | 2.45 | 2 | 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 |
1,10-phenanthroline
1,10-phenanthroline: RN given refers to parent cpd; inhibits Zn-dependent metalloproteinases | 2.07 | 1 | 0 | phenanthroline | EC 2.7.1.1 (hexokinase) inhibitor;
EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor |
1-anilino-8-naphthalenesulfonate
1-anilino-8-naphthalenesulfonate: RN given refers to parent cpd. 8-anilinonaphthalene-1-sulfonic acid : A naphthalenesulfonic acid that is naphthalene-1-sulfonic acid substituted by a phenylamino group at position 8. | 2.82 | 3 | 0 | aminonaphthalene;
naphthalenesulfonic acid | fluorescent probe |
5,5-dimethyl-1-pyrroline-1-oxide
5,5-dimethyl-1-pyrroline-1-oxide: do not confuse with DMPO (4',5'-dihydroxy-7-methoxy-4-phenyl-5,2'-oxidocoumarin). 5,5-dimethyl-1-pyrroline N-oxide : A member of the class of 1-pyrroline nitrones (1-pyrroline N-oxides) resulting from the formal N-oxidation of 5,5-dimethyl-1-pyrroline. Used as a spin trap for the study of radicals formed by enzymatic acetaldehyde oxidation. | 2.03 | 1 | 0 | 1-pyrroline nitrones | neuroprotective agent;
spin trapping reagent |
acetochlor
acetochlor : A monocarboxylic acid amide that is N-phenylacetamide carrying an ethyl and a methyl group at positions 2 and 6 respectively on the benzene ring while one of the methyl hydrogens as well as the hydrogen attached to the nitrogen atom have been replaced by a chloro and an ethoxymethyl group respectively. | 2.17 | 1 | 0 | aromatic amide;
monocarboxylic acid amide;
organochlorine compound | environmental contaminant;
herbicide;
xenobiotic |
p-aminohippuric acid
p-Aminohippuric Acid: The glycine amide of 4-aminobenzoic acid. Its sodium salt is used as a diagnostic aid to measure effective renal plasma flow (ERPF) and excretory capacity.. p-aminohippurate : A hippurate that is the conjugate base of p-aminohippuric acid, arising from deprotonation of the carboxy group.. p-aminohippuric acid : An N-acylglycine that is the 4-amino derivative of hippuric acid; used as a diagnostic agent in the measurement of renal plasma flow. | 1.96 | 1 | 0 | N-acylglycine | Daphnia magna metabolite |
acetovanillone
apocynin : An aromatic ketone that is 1-phenylethanone substituted by a hydroxy group at position 4 and a methoxy group at position 3. | 2.01 | 1 | 0 | acetophenones;
aromatic ketone;
methyl ketone | antirheumatic drug;
EC 1.6.3.1. [NAD(P)H oxidase (H2O2-forming)] inhibitor;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug;
peripheral nervous system drug;
plant metabolite |
mellitic acid
mellitic acid: RN given refers to parent cpd; structure. mellitic acid : A benzene-derived hexacarboxylic acid in which each carbon of benzene carries a carboxy substituent. | 2.06 | 1 | 0 | hexacarboxylic acid | |
butylbenzyl phthalate
spatozoate: structure in first source | 3.17 | 1 | 0 | benzyl ester | |
ciprofloxacin
Ciprofloxacin: A broad-spectrum antimicrobial carboxyfluoroquinoline.. ciprofloxacin : A quinolone that is quinolin-4(1H)-one bearing cyclopropyl, carboxylic acid, fluoro and piperazin-1-yl substituents at positions 1, 3, 6 and 7, respectively. | 2.1 | 1 | 0 | aminoquinoline;
cyclopropanes;
fluoroquinolone antibiotic;
N-arylpiperazine;
quinolinemonocarboxylic acid;
quinolone antibiotic;
quinolone;
zwitterion | antibacterial drug;
antiinfective agent;
antimicrobial agent;
DNA synthesis inhibitor;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor;
environmental contaminant;
topoisomerase IV inhibitor;
xenobiotic |
4-cresol
4-cresol: RN given refers to parent cpd. p-cresol : A cresol that consists of toluene substituted by a hydroxy group at position 4. It is a metabolite of aromatic amino acid metabolism produced by intestinal microflora in humans and animals. | 2.25 | 1 | 0 | cresol | Escherichia coli metabolite;
human metabolite;
uremic toxin |
deferoxamine
Deferoxamine: Natural product isolated from Streptomyces pilosus. It forms iron complexes and is used as a chelating agent, particularly in the mesylate form.. desferrioxamine B : An acyclic desferrioxamine that is butanedioic acid in which one of the carboxy groups undergoes formal condensation with the primary amino group of N-(5-aminopentyl)-N-hydroxyacetamide and the second carboxy group undergoes formal condensation with the hydroxyamino group of N(1)-(5-aminopentyl)-N(1)-hydroxy-N(4)-[5-(hydroxyamino)pentyl]butanediamide. It is a siderophore native to Streptomyces pilosus biosynthesised by the DesABCD enzyme cluster as a high affinity Fe(III) chelator. | 2.01 | 1 | 0 | acyclic desferrioxamine | bacterial metabolite;
ferroptosis inhibitor;
iron chelator;
siderophore |
dibutyl phthalate
Dibutyl Phthalate: A plasticizer used in most plastics and found in water, air, soil, plants and animals. It may have some adverse effects with long-term exposure.. dibutyl phthalate : A phthalate ester that is the diester obtained by the formal condensation of the carboxy groups of phthalic acid with two molecules of butan-1-ol. Although used extensively as a plasticiser, it is a ubiquitous environmental contaminant that poses a risk to humans. | 3.88 | 3 | 0 | diester;
phthalate ester | EC 3.2.1.20 (alpha-glucosidase) inhibitor;
environmental contaminant;
metabolite;
plasticiser;
teratogenic agent |
dimethoate
Dimethoate: An organothiophosphorus cholinesterase inhibitor that is used as a systemic and contact insecticide.. dimethoate : A monocarboxylic acid amide that is N-methylacetamide in which one of the hydrogens of the methyl group attached to the carbonyl moiety is replaced by a (dimethoxyphosphorothioyl)sulfanediyl group. | 2.25 | 1 | 0 | monocarboxylic acid amide;
organic thiophosphate | acaricide;
agrochemical;
EC 3.1.1.7 (acetylcholinesterase) inhibitor;
EC 3.1.1.8 (cholinesterase) inhibitor;
environmental contaminant;
insecticide;
xenobiotic |
erythrosine
Fluoresceins: A family of spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one derivatives. These are used as dyes, as indicators for various metals, and as fluorescent labels in immunoassays. | 2.11 | 1 | 0 | | |
fenbufen
fenbufen: structure; RN given refers to parent cpd | 2.11 | 1 | 0 | 4-oxo monocarboxylic acid;
biphenyls | non-steroidal anti-inflammatory drug |
glyburide
Glyburide: An antidiabetic sulfonylurea derivative with actions like those of chlorpropamide. glyburide : An N-sulfonylurea that is acetohexamide in which the acetyl group is replaced by a 2-(5-chloro-2-methoxybenzamido)ethyl group. | 2.02 | 1 | 0 | monochlorobenzenes;
N-sulfonylurea | anti-arrhythmia drug;
EC 2.7.1.33 (pantothenate kinase) inhibitor;
EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor;
hypoglycemic agent |
haloperidol
Haloperidol: A phenyl-piperidinyl-butyrophenone that is used primarily to treat SCHIZOPHRENIA and other PSYCHOSES. It is also used in schizoaffective disorder, DELUSIONAL DISORDERS, ballism, and TOURETTE SYNDROME (a drug of choice) and occasionally as adjunctive therapy in INTELLECTUAL DISABILITY and the chorea of HUNTINGTON DISEASE. It is a potent antiemetic and is used in the treatment of intractable HICCUPS. (From AMA Drug Evaluations Annual, 1994, p279). haloperidol : A compound composed of a central piperidine structure with hydroxy and p-chlorophenyl substituents at position 4 and an N-linked p-fluorobutyrophenone moiety. | 2.6 | 1 | 0 | aromatic ketone;
hydroxypiperidine;
monochlorobenzenes;
organofluorine compound;
tertiary alcohol | antidyskinesia agent;
antiemetic;
dopaminergic antagonist;
first generation antipsychotic;
serotonergic antagonist |
hydrochlorothiazide
Hydrochlorothiazide: A thiazide diuretic often considered the prototypical member of this class. It reduces the reabsorption of electrolytes from the renal tubules. This results in increased excretion of water and electrolytes, including sodium, potassium, chloride, and magnesium. It is used in the treatment of several disorders including edema, hypertension, diabetes insipidus, and hypoparathyroidism.. hydrochlorothiazide : A benzothiadiazine that is 3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide substituted by a chloro group at position 6 and a sulfonamide at 7. It is diuretic used for the treatment of hypertension and congestive heart failure. | 2.02 | 1 | 0 | benzothiadiazine;
organochlorine compound;
sulfonamide | antihypertensive agent;
diuretic;
environmental contaminant;
xenobiotic |
ibuprofen
Midol: combination of cinnamedrine, phenacetin, aspirin & caffeine | 2.97 | 4 | 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 |
ketoprofen
Ketoprofen: An IBUPROFEN-type anti-inflammatory analgesic and antipyretic. It is used in the treatment of rheumatoid arthritis and osteoarthritis.. ketoprofen : An oxo monocarboxylic acid that consists of propionic acid substituted by a 3-benzoylphenyl group at position 2. | 2.11 | 1 | 0 | benzophenones;
oxo monocarboxylic acid | antipyretic;
drug allergen;
EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor;
environmental contaminant;
non-steroidal anti-inflammatory drug;
xenobiotic |
mesalamine
Mesalamine: An anti-inflammatory agent, structurally related to the SALICYLATES, which is active in INFLAMMATORY BOWEL DISEASE. It is considered to be the active moiety of SULPHASALAZINE. (From Martindale, The Extra Pharmacopoeia, 30th ed). mesalamine : A monohydroxybenzoic acid that is salicylic acid substituted by an amino group at the 5-position. | 2.03 | 1 | 0 | amino acid;
aromatic amine;
monocarboxylic acid;
monohydroxybenzoic acid;
phenols | non-steroidal anti-inflammatory drug |
deet
N,N-diethyl-m-toluamide : A monocarboxylic acid amide resulting from the formal condensation of the carboxy group of m-toluic acid with the nitrogen of diethylamine. First developed by the U.S. Army in 1946 for use by military personnel in insect-infested areas, it is the most widely used insect repellent worldwide. | 2.6 | 1 | 0 | benzamides;
monocarboxylic acid amide | environmental contaminant;
insect repellent;
xenobiotic |
patulin
Patulin: 4-Hydroxy-4H-furo(3,2-c)pyran-2(6H)-one. A mycotoxin produced by several species of Aspergillus and Penicillium. It is found in unfermented apple and grape juice and field crops. It has antibiotic properties and has been shown to be carcinogenic and mutagenic and causes chromosome damage in biological systems.. patulin : A furopyran and lactone that is (2H-pyran-3(6H)-ylidene)acetic acid which is substituted by hydroxy groups at positions 2 and 4 and in which the hydroxy group at position 4 has condensed with the carboxy group to give the corresponding bicyclic lactone. A mycotoxin produced by several species of Aspergillus and Penicillium, it has antibiotic properties but has been shown to be carcinogenic and mutagenic. | 2.17 | 1 | 0 | furopyran;
gamma-lactone;
lactol | antimicrobial agent;
Aspergillus metabolite;
carcinogenic agent;
mutagen;
mycotoxin;
Penicillium metabolite |
o-phthalaldehyde
o-Phthalaldehyde: A reagent that forms fluorescent conjugation products with primary amines. It is used for the detection of many biogenic amines, peptides, and proteins in nanogram quantities in body fluids.. phthalaldehyde : A dialdehyde in which two formyl groups are attached to adjacent carbon centres on a benzene ring. | 2.47 | 2 | 0 | benzaldehydes;
dialdehyde | epitope |
probenecid
Probenecid: The prototypical uricosuric agent. It inhibits the renal excretion of organic anions and reduces tubular reabsorption of urate. Probenecid has also been used to treat patients with renal impairment, and, because it reduces the renal tubular excretion of other drugs, has been used as an adjunct to antibacterial therapy.. probenecid : A sulfonamide in which the nitrogen of 4-sulfamoylbenzoic acid is substituted with two propyl groups. | 1.96 | 1 | 0 | benzoic acids;
sulfonamide | uricosuric drug |
procarbazine
Procarbazine: An antineoplastic agent used primarily in combination with mechlorethamine, vincristine, and prednisone (the MOPP protocol) in the treatment of Hodgkin's disease.. procarbazine : A benzamide obtained by formal condensation of the carboxy group of 4-[(2-methylhydrazino)methyl]benzoic acid with the amino group of isopropylamine. An antineoplastic chemotherapy drug used for treatment of Hodgkin's lymphoma. Metabolism yields azo-procarbazine and hydrogen peroxide, which results in the breaking of DNA strands. | 2.04 | 1 | 0 | benzamides;
hydrazines | antineoplastic agent |
protoporphyrin ix
protoporphyrin IX: RN given refers to parent cpd; structure in Merck Index, 9th ed, #7685. protoporphyrin : A cyclic tetrapyrrole that consists of porphyrin bearing four methyl substituents at positions 3, 8, 13 and 17, two vinyl substituents at positions 7 and 12 and two 2-carboxyethyl substituents at positions 2 and 18. The parent of the class of protoporphyrins. | 2.55 | 2 | 0 | | |
roxarsone
Roxarsone: An arsenic derivative which has anticoccidial action and promotes growth in animals.. roxarsone : An organoarsonic acid where the organyl group is 4-hydroxy-3-nitrophenyl. | 2.13 | 1 | 0 | 2-nitrophenols;
organoarsonic acid | agrochemical;
animal growth promotant;
antibacterial drug;
coccidiostat |
sebacic acid
sebacic acid : An alpha,omega-dicarboxylic acid that is the 1,8-dicarboxy derivative of octane. | 2.06 | 1 | 0 | alpha,omega-dicarboxylic acid;
dicarboxylic fatty acid | human metabolite;
plant metabolite |
stearic acid
octadecanoic acid : A C18 straight-chain saturated fatty acid component of many animal and vegetable lipids. As well as in the diet, it is used in hardening soaps, softening plastics and in making cosmetics, candles and plastics. | 7.06 | 1 | 0 | long-chain fatty acid;
saturated fatty acid;
straight-chain saturated fatty acid | algal metabolite;
Daphnia magna metabolite;
human metabolite;
plant metabolite |
tetraethylammonium
Tetraethylammonium: A potassium-selective ion channel blocker. (From J Gen Phys 1994;104(1):173-90) | 1.96 | 1 | 0 | quaternary ammonium ion | |
theobromine
Theobromine: 3,7-Dimethylxanthine. The principle alkaloid in Theobroma cacao (the cacao bean) and other plants. A xanthine alkaloid that is used as a bronchodilator and as a vasodilator. It has a weaker diuretic activity than THEOPHYLLINE and is also a less powerful stimulant of smooth muscle. It has practically no stimulant effect on the central nervous system. It was formerly used as a diuretic and in the treatment of angina pectoris and hypertension. (From Martindale, The Extra Pharmacopoeia, 30th ed, pp1318-9). theobromine : A dimethylxanthine having the two methyl groups located at positions 3 and 7. A purine alkaloid derived from the cacao plant, it is found in chocolate, as well as in a number of other foods, and is a vasodilator, diuretic and heart stimulator. | 2.55 | 2 | 0 | dimethylxanthine | adenosine receptor antagonist;
bronchodilator agent;
food component;
human blood serum metabolite;
mouse metabolite;
plant metabolite;
vasodilator agent |
glutamine
Glutamine: A non-essential amino acid present abundantly throughout the body and is involved in many metabolic processes. It is synthesized from GLUTAMIC ACID and AMMONIA. It is the principal carrier of NITROGEN in the body and is an important energy source for many cells.. L-glutamine : An optically active form of glutamine having L-configuration.. glutamine : An alpha-amino acid that consists of butyric acid bearing an amino substituent at position 2 and a carbamoyl substituent at position 4. | 2.07 | 1 | 0 | amino acid zwitterion;
glutamine family amino acid;
glutamine;
L-alpha-amino acid;
polar amino acid zwitterion;
proteinogenic amino acid | EC 1.14.13.39 (nitric oxide synthase) inhibitor;
Escherichia coli metabolite;
human metabolite;
metabolite;
micronutrient;
mouse metabolite;
nutraceutical;
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. | 2.43 | 2 | 0 | pseudohalide anion | EC 1.9.3.1 (cytochrome c oxidase) inhibitor |
sulfamic acid
sulfamic acid: standard in alkalimetry; RN given refers to parent cpd; structure. sulfamic acid : The simplest of the sulfamic acids consisting of a single sulfur atom covalently bound by single bonds to hydroxy and amino groups and by double bonds to two oxygen atoms. | 2.07 | 1 | 0 | sulfamic acids | |
edetic acid
Edetic Acid: A chelating agent that sequesters a variety of polyvalent cations such as CALCIUM. It is used in pharmaceutical manufacturing and as a food additive. | 2.03 | 1 | 0 | ethylenediamine derivative;
polyamino carboxylic acid;
tetracarboxylic acid | anticoagulant;
antidote;
chelator;
copper chelator;
geroprotector |
methylene blue
Methylene Blue: A compound consisting of dark green crystals or crystalline powder, having a bronze-like luster. Solutions in water or alcohol have a deep blue color. Methylene blue is used as a bacteriologic stain and as an indicator. It inhibits GUANYLATE CYCLASE, and has been used to treat cyanide poisoning and to lower levels of METHEMOGLOBIN.. methylene blue : An organic chloride salt having 3,7-bis(dimethylamino)phenothiazin-5-ium as the counterion. A commonly used dye that also exhibits antioxidant, antimalarial, antidepressant and cardioprotective properties. | 2.8 | 3 | 0 | organic chloride salt | acid-base indicator;
antidepressant;
antimalarial;
antimicrobial agent;
antioxidant;
cardioprotective agent;
EC 1.4.3.4 (monoamine oxidase) inhibitor;
EC 3.1.1.8 (cholinesterase) inhibitor;
EC 4.6.1.2 (guanylate cyclase) inhibitor;
fluorochrome;
histological dye;
neuroprotective agent;
physical tracer |
4-nitrobenzoic acid
4-nitrobenzoic acid: RN given refers to parent cpd. 4-nitrobenzoic acid : A nitrobenzoic acid having the nitro group at the 4-position. | 2.06 | 1 | 0 | nitrobenzoic acid | |
barbituric acid
barbituric acid: RN given refers to parent cpd; structure from Merck Index, 9th ed, #966. barbituric acid : A barbiturate, the structure of which is that of perhydropyrimidine substituted at C-2, -4 and -6 by oxo groups. Barbituric acid is the parent compound of barbiturate drugs, although it is not itself pharmacologically active. | 2.03 | 1 | 0 | barbiturates | allergen;
xenobiotic |
dimethylformamide
Dimethylformamide: A formamide in which the amino hydrogens are replaced by methyl groups.. N,N-dimethylformamide : A member of the class of formamides that is formamide in which the amino hydrogens are replaced by methyl groups. | 2.05 | 1 | 0 | formamides;
volatile organic compound | geroprotector;
hepatotoxic agent;
polar aprotic solvent |
mannitol
[no description available] | 2.17 | 1 | 0 | mannitol | allergen;
antiglaucoma drug;
compatible osmolytes;
Escherichia coli metabolite;
food anticaking agent;
food bulking agent;
food humectant;
food stabiliser;
food thickening agent;
hapten;
metabolite;
osmotic diuretic;
sweetening agent |
histidine
Histidine: An essential amino acid that is required for the production of HISTAMINE.. L-histidine : The L-enantiomer of the amino acid histidine.. histidine : An alpha-amino acid that is propanoic acid bearing an amino substituent at position 2 and a 1H-imidazol-4-yl group at position 3. | 2.42 | 2 | 0 | amino acid zwitterion;
histidine;
L-alpha-amino acid;
polar amino acid zwitterion;
proteinogenic amino acid | algal metabolite;
Escherichia coli metabolite;
human metabolite;
micronutrient;
mouse metabolite;
nutraceutical;
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. | 2.06 | 1 | 0 | monochlorobenzoic acid | bacterial xenobiotic metabolite |
ethylene
Plastipore: high density polyethylene sponge biocompatible material; used as posts in dental bridges | 8.95 | 3 | 0 | alkene;
gas molecular entity | plant hormone;
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. | 2.31 | 1 | 0 | iodomethanes;
methyl halides | fumigant insecticide |
vinyl chloride
Vinyl Chloride: A gas that has been used as an aerosol propellant and is the starting material for polyvinyl resins. Toxicity studies have shown various adverse effects, particularly the occurrence of liver neoplasms.. chloroethene : A monohaloethene that is ethene in which one of the hydrogens has been replaced by a chloro group. | 2.44 | 2 | 0 | chloroethenes;
gas molecular entity;
monohaloethene | carcinogenic agent |
cyclopropane
cyclopropane : A cycloalkane composed of three carbon atoms to form a ring. | 2.01 | 1 | 0 | cycloalkane;
cyclopropanes | inhalation anaesthetic |
ethylene oxide
Ethylene Oxide: A colorless and flammable gas at room temperature and pressure. Ethylene oxide is a bactericidal, fungicidal, and sporicidal disinfectant. It is effective against most micro-organisms, including viruses. It is used as a fumigant for foodstuffs and textiles and as an agent for the gaseous sterilization of heat-labile pharmaceutical and surgical materials. (From Reynolds, Martindale The Extra Pharmacopoeia, 30th ed, p794). oxirane : A saturated organic heteromonocyclic parent that is a three-membered heterocycle of two carbon atoms and one oxygen atom. | 2.41 | 1 | 0 | gas molecular entity;
oxacycle;
saturated organic heteromonocyclic parent | allergen;
mouse metabolite;
mutagen |
tetramethylammonium
tetramethylammonium: RN given refers to parent cpd. tetramethylammonium : The simplest quaternary ammonium cation, comprising a central nitrogen linked to four methyl groups. | 7.06 | 1 | 0 | quaternary ammonium ion | |
tert-butyl alcohol
tert-Butyl Alcohol: An isomer of butanol that contains a tertiary butyl group that consists of three methyl groups, each separately attached to a central (tertiary) carbon.. tert-butanol : A tertiary alcohol alcohol that is isobutane substituted by a hydroxy group at position 2. | 2.03 | 1 | 0 | tertiary alcohol | human xenobiotic metabolite |
phencyclidine
Phencyclidine: A hallucinogen formerly used as a veterinary anesthetic, and briefly as a general anesthetic for humans. Phencyclidine is similar to KETAMINE in structure and in many of its effects. Like ketamine, it can produce a dissociative state. It exerts its pharmacological action through inhibition of NMDA receptors (RECEPTORS, N-METHYL-D-ASPARTATE). As a drug of abuse, it is known as PCP and Angel Dust.. phencyclidine : A member of the class of piperidines that is piperidine in which the nitrogen is substituted with a 1-phenylcyclohexyl group. Formerly used as an anaesthetic agent, it exhibits both hallucinogenic and neurotoxic effects. | 4.4 | 6 | 0 | benzenes;
piperidines | anaesthetic;
neurotoxin;
NMDA receptor antagonist;
psychotropic drug |
tributyl citrate
[no description available] | 2.07 | 1 | 0 | carbonyl compound | |
tetraethoxysilane
[no description available] | 2.17 | 1 | 0 | | |
acrylic acid
acrylic acid: RN given refers to parent cpd. acrylic acid : A alpha,beta-unsaturated monocarboxylic acid that is ethene substituted by a carboxy group. | 2.13 | 1 | 0 | alpha,beta-unsaturated monocarboxylic acid | metabolite |
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. | 3.64 | 2 | 0 | bisphenol | endocrine disruptor;
environmental contaminant;
xenobiotic;
xenoestrogen |
bis(4-hydroxyphenyl)sulfone
bis(4-hydroxyphenyl)sulfone: structure and RN in first source. 4,4'-sulfonyldiphenol : A sulfone that is diphenyl sulfone in which both of the para hydrogens have been replaced by hydroxy groups. | 3.17 | 1 | 0 | bisphenol;
sulfone | endocrine disruptor;
metabolite |
diethyl phthalate
diethyl phthalate: structure. diethyl phthalate : The diethyl ester of benzene-1,2-dicarboxylic acid. | 2.21 | 1 | 0 | diester;
ethyl ester;
phthalate ester | neurotoxin;
plasticiser;
teratogenic agent |
diisobutyl phthalate
diisobutyl phthalate : A phthalate ester that is the diester obtained by the formal condensation of the carboxy groups of phthalic acid with two molecules of isobutanol. | 3.17 | 1 | 0 | diester;
phthalate ester | plasticiser;
PPAR modulator;
teratogenic agent |
2-furoic acid
2-furoic acid: RN given refers to parent cpd. furoic acid : A monocarboxylic acid that consists of a furan ring having a single carboxylic acid group on any ring position and derivatives thereof.. 2-furoic acid : A furoic acid having the carboxylic acid group located at position 2. | 2.1 | 1 | 0 | furoic acid | bacterial xenobiotic metabolite;
human xenobiotic metabolite;
inhibitor;
plant metabolite;
Saccharomyces cerevisiae metabolite |
pyromellitic acid
pyromellitic acid: RN given refers to parent cpd; structure. pyromellitic acid : A tetracarboxylic acid that is benzene substituted by four carboxy groups at positions 1, 2, 4 and 5 respectively. | 2.44 | 2 | 0 | benzoic acids;
tetracarboxylic acid | |
2-naphthoic acid
2-naphthoic acid: RN given refers to parent cpd. 2-naphthoic acid : A naphthoic acid that is naphthalene carrying a carboxy group at position 2. | 2.11 | 1 | 0 | naphthoic acid | mouse metabolite;
xenobiotic metabolite |
dilactide
dilactide: structure given in first source | 2.05 | 1 | 0 | dioxanes | |
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. | 2.1 | 1 | 0 | aldehyde;
furans | Maillard reaction product;
metabolite |
cyclohexanecarboxylic acid
cyclohexanecarboxylic acid: RN given refers to parent cpd. cyclohexanecarboxylic acid : A monocarboxylic acid that consists of cyclohexane substituted by a carboxy group. | 2.15 | 1 | 0 | monocarboxylic acid | |
3-toluic acid
3-toluic acid: RN given refers to parent cpd; structure | 2.13 | 1 | 0 | methylbenzoic acid | human xenobiotic metabolite |
3-hydroxybenzoic acid
3-hydroxybenzoic acid: RN given refers to parent cpd. 3-hydroxybenzoic acid : A monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 3. It has been isolated from Taxus baccata. It is used as an intermediate in the synthesis of plasticisers, resins, pharmaceuticals, etc. | 2.06 | 1 | 0 | monohydroxybenzoic acid | bacterial metabolite;
plant metabolite |
4-cymene
4-cymene: structure. p-cymene : A monoterpene that is toluene substituted by an isopropyl group at position 4. | 2.13 | 1 | 0 | monoterpene;
toluenes | human urinary metabolite;
plant metabolite;
volatile oil component |
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. | 2.97 | 4 | 0 | methylbenzoic acid | |
terephthaloyl chloride
terephthaloyl chloride: cross-links albumin | 2.02 | 1 | 0 | | |
4-vinylpyridine
4-vinylpyridine: reagent for blocking cysteine function in proteins; RN given refers to parent cpd | 2.21 | 1 | 0 | | |
2-ethylhexanol
[no description available] | 1.98 | 1 | 0 | primary alcohol | plant metabolite;
volatile oil component |
1,4-cyclohexanedimethanol
1,4-cyclohexanedimethanol: used as a monomer in the production of polyester resins; RN given refers to cpd with specified locants for dimethanol groups | 2.11 | 1 | 0 | | |
caprolactam
Caprolactam: Cyclic amide of caproic acid used in manufacture of synthetic fibers of the polyamide type. Can cause local irritation.. epsilon-caprolactam : A member of the class of caprolactams that is azepane substituted by an oxo group at position 2. | 2.41 | 1 | 0 | caprolactams | human blood serum metabolite |
4-xylene
p-xylene : A xylene with methyl groups at positions 1 and 4. | 4.97 | 6 | 0 | xylene | |
acrolein
[no description available] | 2.25 | 1 | 0 | enal | herbicide;
human xenobiotic metabolite;
toxin |
2-methylpentane
Hexanes: Six-carbon saturated hydrocarbon group of the methane series. Include isomers and derivatives. Various polyneuropathies are caused by hexane poisoning. | 2.07 | 1 | 0 | alkane | |
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. | 2.6 | 1 | 0 | cyclic dicarboxylic anhydride;
furans | allergen |
melamine
melamine: RN given refers to parent cpd; structure. melamine : A trimer of cyanamide, with a 1,3,5-triazine skeleton. | 8.06 | 1 | 0 | triamino-1,3,5-triazine | xenobiotic metabolite |
1,4-butanediol
butane-1,4-diol : A butanediol that is butane in which one hydrogen of each of the methyl groups is substituted by a hydroxy group. A colourless, water-miscible, viscous liquid at room temperature (m.p. 16degreeC) with a high boiling point (230degreeC), it is mainly used for the production of other organic chemicals, particularly the solvent oxolane (also known as tetrahydrofuran or THF). | 2.79 | 3 | 0 | butanediol;
glycol | neurotoxin;
prodrug;
protic solvent |
1-hexanol
1-hexanol: RN given refers to parent cpd. hexanol : A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of six carbon atoms.. hexan-1-ol : A primary alcohol that is hexane substituted by a hydroxy group at position 1. | 1.98 | 1 | 0 | hexanol;
primary alcohol | alarm pheromone;
antibacterial agent;
fragrance;
plant metabolite |
diethylene glycol
glycol ether : A hydroxyether which contains both an ether and alcohol functional groups. It is one of the most versatile classes of organic solvents which are commonly used in paints, cleaners, adhesives, pharmaceuticals and cosmetics. | 2.01 | 1 | 0 | hydroxyether | |
diethylhexyl phthalate
Diethylhexyl Phthalate: An ester of phthalic acid. It appears as a light-colored, odorless liquid and is used as a plasticizer for many resins and elastomers.. bis(2-ethylhexyl) phthalate : A phthalate ester that is the bis(2-ethylhexyl) ester of benzene-1,2-dicarboxylic acid. | 4.9 | 12 | 0 | diester;
phthalate ester | androstane receptor agonist;
apoptosis inhibitor;
plasticiser |
2-chlorobenzoic acid
2-chlorobenzoic acid: RN given refers to parent cpd. chlorobenzoic acid : Any member of the class of benzoic acids in which the benzene ring is substituted by at least one chloro group.. 2-chlorobenzoic acid : A monochlorobenzoic acid having the chloro group at the 2-position. | 2.06 | 1 | 0 | 2-halobenzoic acid;
monochlorobenzoic acid | plant hormone;
plant metabolite |
dimethyl 4-phthalate
dimethyl 4-phthalate: solvent; structure. dimethyl terephthalate : A diester resulting from the formal condensation of the carboxy groups of terephthalic acid with methanol. It is a primary ingredient widely used in the manufacture of polyesters and industrial plastics. | 4.73 | 9 | 0 | diester;
methyl ester;
phthalate ester | |
isophthalate
isophthalic acid : A benzenedicarboxylic acid that is benzene substituted by carboxy groups at position 1 and 3. One of three possible isomers of benzenedicarboxylic acid, the others being phthalic and terephthalic acids. | 2.06 | 1 | 0 | benzenedicarboxylic acid | |
dimethyl phthalate
dimethyl phthalate: used as plasticizer in computer mouse; structure | 2.4 | 2 | 0 | diester;
methyl ester;
phthalate ester | |
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. | 2.03 | 1 | 0 | naphthol | antinematodal drug;
genotoxin;
human urinary metabolite;
human xenobiotic metabolite;
mouse metabolite;
radical scavenger |
n-heptane
Heptanes: Seven-carbon alkanes with the formula C7H16.. heptane : A straight-chain alkane with seven carbon atoms. It has been found in Jeffrey pine (Pinus jeffreyi). | 2.31 | 1 | 0 | alkane;
volatile organic compound | non-polar solvent;
plant metabolite |
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. | 2.02 | 1 | 0 | acridines;
mancude organic heterotricyclic parent;
polycyclic heteroarene | genotoxin |
cyclopentane
Cyclopentanes: A group of alicyclic hydrocarbons with the general formula R-C5H9.. cyclopentanes : Cyclopentane and its derivatives formed by substitution. | 2.25 | 1 | 0 | cycloalkane;
cyclopentanes;
volatile organic compound | non-polar solvent |
oxazoles
Oxazoles: Five-membered heterocyclic ring structures containing an oxygen in the 1-position and a nitrogen in the 3-position, in distinction from ISOXAZOLES where they are at the 1,2 positions.. 1,3-oxazole : A five-membered monocyclic heteroarene that is an analogue of cyclopentadiene with O in place of CH2 at position 1 and N in place of CH at position 3.. oxazole : An azole based on a five-membered heterocyclic aromatic skeleton containing one N and one O atom. | 2.02 | 1 | 0 | 1,3-oxazoles;
mancude organic heteromonocyclic parent;
monocyclic heteroarene | |
hydrazine
diamine : Any polyamine that contains two amino groups. | 2.52 | 2 | 0 | azane;
hydrazines | EC 4.3.1.10 (serine-sulfate ammonia-lyase) inhibitor |
cyanamide
Cyanamide: A cyanide compound which has been used as a fertilizer, defoliant and in many manufacturing processes. It often occurs as the calcium salt, sometimes also referred to as cyanamide. The citrated calcium salt is used in the treatment of alcoholism.. cyanamide : A nitrile that is hydrogen cyanide in which the hydrogen has been replaced by an amino group. | 2.05 | 1 | 0 | nitrile;
one-carbon compound | EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor |
4-fluorobenzoic acid
[no description available] | 2.11 | 1 | 0 | fluorobenzoic acid | bacterial xenobiotic metabolite |
limestone
Calcium Carbonate: Carbonic acid calcium salt (CaCO3). An odorless, tasteless powder or crystal that occurs in nature. It is used therapeutically as a phosphate buffer in hemodialysis patients and as a calcium supplement.. calcium carbonate : A calcium salt with formula CCaO3. | 2.17 | 1 | 0 | calcium salt;
carbonate salt;
inorganic calcium salt;
one-carbon compound | antacid;
fertilizer;
food colouring;
food firming agent |
kainic acid
Kainic Acid: (2S-(2 alpha,3 beta,4 beta))-2-Carboxy-4-(1-methylethenyl)-3-pyrrolidineacetic acid. Ascaricide obtained from the red alga Digenea simplex. It is a potent excitatory amino acid agonist at some types of excitatory amino acid receptors and has been used to discriminate among receptor types. Like many excitatory amino acid agonists it can cause neurotoxicity and has been used experimentally for that purpose. | 2.47 | 2 | 0 | dicarboxylic acid;
L-proline derivative;
non-proteinogenic L-alpha-amino acid;
pyrrolidinecarboxylic acid | antinematodal drug;
excitatory amino acid agonist |
1,3-propanediol
propane-1,3-diol : The simplest member of the class of propane-1,3-diols, consisting of propane in which one hydrogen from each methyl group is substituted by a hydroxy group. A colourless, viscous, water-miscible liquid with a high (210degreeC) boiling point, it is used in the synthesis of certain polymers and as a solvent and antifreeze. | 4.37 | 3 | 0 | propane-1,3-diols | metabolite;
protic solvent |
luminol
Luminol: 5-Amino-2,3-dihydro-1,4-phthalazinedione. Substance that emits light on oxidation. It is used in chemical determinations. | 2.1 | 1 | 0 | | |
trimellitic acid
trimellitic acid: RN given refers to parent cpd; structure. trimellitic acid : Benzene substituted at the 1,2, and 4 positions by carboxy groups. | 2.06 | 1 | 0 | tricarboxylic acid | |
coumarin-3-carboxylic acid
coumarin-3-carboxylic acid: structure given in first source | 2.11 | 1 | 0 | coumarins | |
trilaurin
trilaurin : A triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by lauric (dodecanoic) acid. | 2.25 | 1 | 0 | dodecanoate ester;
triglyceride | |
maleimide
[no description available] | 2.53 | 2 | 0 | dicarboximide;
maleimides | EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor |
malondialdehyde
Malondialdehyde: The dialdehyde of malonic acid.. malonaldehyde : A dialdehyde that is propane substituted by two oxo groups at the terminal carbon atoms respectively. A biomarker of oxidative damage to lipids caused by smoking, it exists in vivo mainly in the enol form. | 2.46 | 2 | 0 | dialdehyde | biomarker |
n-hexadecane
n-hexadecane: structure. hexadecane : A straight-chain alkane with 16 carbon atoms. It is a component of essential oil isolated from long pepper. | 2.01 | 1 | 0 | long-chain alkane | non-polar solvent;
plant metabolite;
volatile oil component |
magnesium carbonate
magnesium carbonate: RN given refers to parent cpd (1:1). magnesium carbonate : A magnesium salt with formula CMgO3. Its hydrated forms, particularly the di-, tri-, and tetrahydrates occur as minerals. | 1.99 | 1 | 0 | carbonate salt;
magnesium salt;
one-carbon compound;
organic magnesium salt | antacid;
fertilizer |
trimesic acid
trimesic acid: RN given refers to parent cpd. benzene-1,3,5-tricarboxylic acid : A tricarboxylic acid that consists of benzene substituted by carboxy groups at positions 1, 3 and 5. | 2.44 | 2 | 0 | benzoic acids;
tricarboxylic acid | |
tripalmitin
tripalmitin: structure. tripalmitin : A triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by palmitic (hexadecanoic) acid. | 2.1 | 1 | 0 | triglyceride | |
phenylglyoxylic acid
phenylglyoxylic acid: styrene metabolite. phenylglyoxylic acid : A 2-oxo monocarboxylic acid that is glyoxylic acid in which the aldehyde hydrogen is substituted by a phenyl group. | 2.41 | 1 | 0 | 2-oxo monocarboxylic acid | biomarker;
human xenobiotic metabolite |
4,4'-bisphenol f
4,4'-bisphenol F: RN given refers to parent cpd. bisphenol F : A bisphenol that is methane in which two of the hydrogens have been replaced by 4-hydroxyphenyl groups. | 3.17 | 1 | 0 | bisphenol;
diarylmethane | environmental food contaminant;
xenoestrogen |
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. | 2.03 | 1 | 0 | N-nitrosoureas | alkylating agent;
carcinogenic agent;
mutagen;
teratogenic agent |
4,4'-biphenyldicarboxylic acid
4,4'-biphenyldicarboxylic acid: structure in first source | 2.11 | 1 | 0 | | |
hydroxyethyl methacrylate
hydroxyethyl methacrylate: many of cited refs are for gel which refers to polymeric form of above cpd: POLYHYDROXYETHYL METHACRYLATE. 2-hydroxyethyl methacrylate : An enoate ester that is the monomethacryloyl derivative of ethylene glycol. | 2.03 | 1 | 0 | enoate ester | allergen;
polymerisation monomer |
durapatite
Durapatite: The mineral component of bones and teeth; it has been used therapeutically as a prosthetic aid and in the prevention and treatment of osteoporosis.. hydroxylapatite : A phosphate mineral with the formula Ca5(PO4)3(OH). | 2.15 | 1 | 0 | | |
zinc oxide
Zinc Oxide: A mild astringent and topical protectant with some antiseptic action. It is also used in bandages, pastes, ointments, dental cements, and as a sunblock. | 2.41 | 1 | 0 | zinc molecular entity | |
molybdenum disulfide
[no description available] | 2.57 | 2 | 0 | sulfide salt | |
ammonium hydroxide
Ammonium Hydroxide: The hydroxy salt of ammonium ion. It is formed when AMMONIA reacts with water molecules in solution.. ammonium hydroxide : A solution of ammonia in water. | 2.6 | 1 | 0 | inorganic hydroxy compound | food acidity regulator |
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. | 1.97 | 1 | 0 | alpha-tocopherol | algal metabolite;
antiatherogenic agent;
anticoagulant;
antioxidant;
antiviral agent;
EC 2.7.11.13 (protein kinase C) inhibitor;
immunomodulator;
micronutrient;
nutraceutical;
plant metabolite |
hexahydrophthalic acid
hexahydrophthalic acid: a major metabolite of hexahydrophthalic anhydride | 2.21 | 1 | 0 | | |
irganox 1076
[no description available] | 2.11 | 1 | 0 | | |
2,5-hexanediol
hexane-2,5-diol : A glycol that is hexane substituted by hydroxy groups at positions 2 and 5. | 2.15 | 1 | 0 | glycol;
secondary alcohol | |
tri-(2-ethylhexyl)trimellitate
tri-(2-ethylhexyl)trimellitate: authors commonly refer to it as trioctyl trimellitate | 2.01 | 1 | 0 | benzoate ester | |
chloric acid
[no description available] | 1.99 | 1 | 0 | chlorine oxoacid | |
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. | 1.95 | 1 | 0 | carbon oxoanion | |
monomethyl phthalate
monomethyl phthalate: structure in first source | 2.06 | 1 | 0 | methyl ester;
phthalic acid monoester | |
mono-(2-ethylhexyl)phthalate
mono-(2-ethylhexyl)phthalate: RN given refers to parent cpd. mono(2-ethylhexyl) phthalate : The mono(2-ethylhexyl) ester of benzene-1,2-dicarboxylic acid. | 2.6 | 1 | 0 | phthalic acid monoester | |
buthionine sulfoximine
Buthionine Sulfoximine: A synthetic amino acid that depletes glutathione by irreversibly inhibiting gamma-glutamylcysteine synthetase. Inhibition of this enzyme is a critical step in glutathione biosynthesis. It has been shown to inhibit the proliferative response in human T-lymphocytes and inhibit macrophage activation. (J Biol Chem 1995;270(33):1945-7). 2-amino-4-(S-butylsulfonimidoyl)butanoic acid : A non-proteinogenic alpha-amino acid that is homocysteine in which the thiol group carries an oxo, imino and butyl groups.. S-butyl-DL-homocysteine (S,R)-sulfoximine : A sulfoximide that is the sulfoximine derivative of an analogue of DL-methionine in which the S-methyl group is replaced by S-butyl. | 2.01 | 1 | 0 | diastereoisomeric mixture;
homocysteines;
non-proteinogenic alpha-amino acid;
sulfoximide | EC 6.3.2.2 (glutamate--cysteine ligase) inhibitor;
ferroptosis inducer |
4-aminobenzhydrazide
4-aminobenzhydrazide: a Russian synthetic drug of acylhydrazide group; decreased uterus wt in rats; RN given refers to cpd with specified locants for amino group | 2.01 | 1 | 0 | | |
di-(2-ethylhexyl) terephthalate
[no description available] | 2.45 | 2 | 0 | | |
2,2,4-trimethyl-1,3-pentanediol diisobutyrate
2,2,4-trimethyl-1,3-pentanediol diisobutyrate: plasticizer in food packing materials; RN given refers to parent cpd; RN in Chemline for Kodaflex: 35763-12-3; structure | 2.01 | 1 | 0 | diester | |
manganese
Manganese: A trace element with atomic symbol Mn, atomic number 25, and atomic weight 54.94. It is concentrated in cell mitochondria, mostly in the pituitary gland, liver, pancreas, kidney, and bone, influences the synthesis of mucopolysaccharides, stimulates hepatic synthesis of cholesterol and fatty acids, and is a cofactor in many enzymes, including arginase and alkaline phosphatase in the liver. (From AMA Drug Evaluations Annual 1992, p2035). manganese(4+) : A manganese cation that is monoatomic and has a formal charge of +4. | 4.27 | 5 | 0 | elemental manganese;
manganese group element atom | Escherichia coli metabolite;
micronutrient |
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. | 2.03 | 1 | 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. | 2.82 | 3 | 0 | chromium group element atom | micronutrient |
niobium
Niobium: A metal element atomic number 41, atomic weight 92.906, symbol Nb. | 2.76 | 2 | 0 | vanadium group element 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. | 2.45 | 2 | 0 | elemental platinum;
nickel group element atom;
platinum group metal atom | |
silver
Silver: An element with the atomic symbol Ag, atomic number 47, and atomic weight 107.87. It is a soft metal that is used medically in surgical instruments, dental prostheses, and alloys. Long-continued use of silver salts can lead to a form of poisoning known as ARGYRIA. | 3.4 | 5 | 0 | copper group element atom;
elemental silver | Escherichia coli metabolite |
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. | 3.5 | 7 | 0 | titanium group element atom | |
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. | 2.9 | 2 | 0 | cadmium molecular entity;
zinc group element atom | |
cerium
Cerium: An element of the rare earth family of metals. It has the atomic symbol Ce, atomic number 58, and atomic weight 140.12. Cerium is a malleable metal used in industrial applications. | 2.25 | 1 | 0 | f-block element atom;
lanthanoid 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. | 2.52 | 2 | 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. | 2.61 | 2 | 0 | copper group element atom;
elemental gold | |
vanadium
Vanadium: A metallic element with the atomic symbol V, atomic number 23, and atomic weight 50.94. It is used in the manufacture of vanadium steel. Prolonged exposure can lead to chronic intoxication caused by absorption usually via the lungs. | 2.1 | 1 | 0 | elemental vanadium;
vanadium group element atom | micronutrient |
zirconium
Zirconium: A rather rare metallic element with atomic number 40, atomic weight 91.224, and symbol Zr. | 3.61 | 8 | 0 | titanium group element atom | |
aluminum chloride
Aluminum Chloride: A compound with the chemical formula AlCl3; the anhydrous salt is used as a catalyst in organic chemical synthesis, and hydrated salts are used topically as antiperspirants, and for the management of HYPERHYDROSIS. | 2.03 | 1 | 0 | aluminium coordination entity | Lewis acid |
hypochlorous acid
Hypochlorous Acid: An oxyacid of chlorine (HClO) containing monovalent chlorine that acts as an oxidizing or reducing agent.. hypochlorous acid : A chlorine oxoacid with formula HOCl; a weak, unstable acid, it is the active form of chlorine in water. | 2.01 | 1 | 0 | chlorine oxoacid;
reactive oxygen species | EC 2.5.1.18 (glutathione transferase) inhibitor;
EC 3.1.1.7 (acetylcholinesterase) inhibitor;
human metabolite |
ferric chloride
ferric chloride: RN given refers to cpd with MF of Fe-Cl3; used to induce experimental arterial thrombosis to evaluate antithrombotic agents | 7.44 | 2 | 0 | iron coordination entity | astringent;
Lewis acid |
ferrous sulfate
ferrous sulfate: Ferro-Gradumet is ferrous sulfate in controlled release form; RN given refers to Fe(+2)[1:1] salt. iron(2+) sulfate (anhydrous) : A compound of iron and sulfate in which the ratio of iron(2+) to sulfate ions is 1:1. Various hydrates occur naturally - most commonly the heptahydrate, which loses water to form the tetrahydrate at 57degreeC and the monohydrate at 65degreeC. | 2.71 | 3 | 0 | iron molecular entity;
metal sulfate | reducing agent |
bromine
Bromine: A halogen with the atomic symbol Br, atomic number 35, and atomic weight 79.904. It is a volatile reddish-brown liquid that gives off suffocating vapors, is corrosive to the skin, and may cause severe gastroenteritis if ingested. | 3.18 | 1 | 0 | diatomic bromine | |
tricalcium phosphate
tricalcium phosphate: a form of tricalcium phosphate used as bioceramic bone replacement material; see also records for alpha-tricalcium phosphate, beta-tricalcium phosphate, calcium phosphate; apatitic tricalcium phosphate Ca9(HPO4)(PO4)5(OH) is the calcium orthophosphate leading to beta tricalcium phosphate Ca3(PO4)2 (b-TCP). calcium phosphate : A calcium salt composed of calcium and phosphate/diphosphate ions; present in milk and used for the mineralisation of calcified tissues. | 2.6 | 1 | 0 | calcium phosphate | |
deuterium
Deuterium: The stable isotope of hydrogen. It has one neutron and one proton in the nucleus. | 2.1 | 1 | 0 | dihydrogen | |
chlorine
Chlorine: An element with atomic symbol Cl, atomic number 17, and atomic weight 35, and member of the halogen family. | 2.41 | 1 | 0 | diatomic chlorine;
gas molecular entity | bleaching agent |
dowtherm
[no description available] | 2.41 | 2 | 0 | | |
zirconium chloride
zirconium tetrachloride : A zirconium coordination entity comprising four chlorine atoms bound to a central zirconium atom. | 3.03 | 4 | 0 | inorganic chloride;
zirconium coordination entity | catalyst |
ozone
Ozone: The unstable triatomic form of oxygen, O3. It is a powerful oxidant that is produced for various chemical and industrial uses. Its production is also catalyzed in the ATMOSPHERE by ULTRAVIOLET RAY irradiation of oxygen or other ozone precursors such as VOLATILE ORGANIC COMPOUNDS and NITROGEN OXIDES. About 90% of the ozone in the atmosphere exists in the stratosphere (STRATOSPHERIC OZONE).. ozone : An elemental molecule with formula O3. An explosive, pale blue gas (b.p. -112degreeC) that has a characteristic, pungent odour, it is continuously produced in the upper atmosphere by the action of solar ultraviolet radiation on atmospheric oxygen. It is an antimicrobial agent used in the production of bottled water, as well as in the treatment of meat, poultry and other foodstuffs. | 3.44 | 7 | 0 | elemental molecule;
gas molecular entity;
reactive oxygen species;
triatomic oxygen | antiseptic drug;
disinfectant;
electrophilic reagent;
greenhouse gas;
mutagen;
oxidising agent;
tracer |
aluminum sulfate
aluminium sulfate (anhydrous) : An aluminium sulfate that contains no water of crystallisation. | 2.04 | 1 | 0 | aluminium sulfate | |
sodium selenite
disodium selenite : An inorganic sodium salt composed of sodium and selenite ions in a 2:1 ratio. | 2.07 | 1 | 0 | inorganic sodium salt;
selenite salt | nutraceutical |
ammonium chloride
Ammonium Chloride: An acidifying agent that has expectorant and diuretic effects. Also used in etching and batteries and as a flux in electroplating.. ammonium chloride : An inorganic chloride having ammonium as the counterion. | 3.14 | 1 | 0 | ammonium salt;
inorganic chloride | ferroptosis inhibitor |
titanium dioxide
titanium dioxide: used medically as protectant against externally caused irritation & sunlight; high concentrations of dust may cause irritation to respiratory tract; RN given refers to titanium oxide (TiO2); structure. titanium dioxide : A titanium oxide with the formula TiO2. A naturally occurring oxide sourced from ilmenite, rutile and anatase, it has a wide range of applications. | 3.5 | 7 | 0 | titanium oxides | food colouring |
geosmin
geosmin: earthy smelling cpd from sediment in Lake Biwa; structure. (-)-geosmin : The (-)-stereoisomer of geosmin, having 4S,4aS,8aR configuration. | 2.03 | 1 | 0 | geosmin | |
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. | 3.12 | 5 | 0 | benzenes;
phenyl acetates | |
dioctyl adipate
[no description available] | 2.21 | 1 | 0 | carboxylic ester | |
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. | 1.98 | 1 | 0 | acetamides;
monocarboxylic acid amide | human metabolite |
alkenes
[no description available] | 4.73 | 21 | 0 | | |
azides
Azides: Organic or inorganic compounds that contain the -N3 group.. azide : Any nitrogen molecular entity containing the group -N3. | 2.15 | 1 | 0 | pseudohalide anion | mitochondrial respiratory-chain inhibitor |
amcinonide
[no description available] | 2.11 | 1 | 0 | diester;
phthalate ester | |
ng-nitroarginine methyl ester
NG-Nitroarginine Methyl Ester: A non-selective inhibitor of nitric oxide synthase. It has been used experimentally to induce hypertension. | 2.01 | 1 | 0 | alpha-amino acid ester;
L-arginine derivative;
methyl ester;
N-nitro compound | EC 1.14.13.39 (nitric oxide synthase) inhibitor |
3,3',5,5'-tetramethylbenzidine
T1023: radioprotective NO-Synthase Inhibitor | 2.25 | 1 | 0 | | |
1,7-phenanthroline
[no description available] | 2.54 | 2 | 0 | phenanthroline | |
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. | 2.11 | 1 | 0 | 1,2,3-triazole | |
2,5-furandicarboxylic acid
furan-2,5-dicarboxylic acid : A member of the class of furans carrying two carboxy substituents at positions 2 and 5. | 2.15 | 1 | 0 | dicarboxylic acid;
furans | human urinary metabolite |
rivastigmine
[no description available] | 2.08 | 1 | 0 | carbamate ester;
tertiary amino compound | cholinergic drug;
EC 3.1.1.8 (cholinesterase) inhibitor;
neuroprotective agent |
bromates
Bromates: Negative ions or salts derived from bromic acid, HBrO3. | 2.21 | 1 | 0 | bromine oxoanion;
monovalent inorganic anion | |
fibrinogen
Fibrinogen: Plasma glycoprotein clotted by thrombin, composed of a dimer of three non-identical pairs of polypeptide chains (alpha, beta, gamma) held together by disulfide bonds. Fibrinogen clotting is a sol-gel change involving complex molecular arrangements: whereas fibrinogen is cleaved by thrombin to form polypeptides A and B, the proteolytic action of other enzymes yields different fibrinogen degradation products.. D-iditol : The D-enantiomer of iditol. | 2.51 | 2 | 0 | iditol | fungal metabolite |
bis(2-propylheptyl)phthalate
bis(2-propylheptyl)phthalate: a plasticizer with endocrine disrupting activity; structure in first source | 2.21 | 1 | 0 | | |
mci 9038
[no description available] | 2.41 | 1 | 0 | peptide | |
firefly luciferin
Firefly Luciferin: A benzothaizole which is oxidized by LUCIFERASES, FIREFLY to cause emission of light (LUMINESCENCE).. Photinus luciferin : A 1,3-thiazolemonocarboxylic acid consisting of 3,5-dihydrothiophene-4-carboxylic acid having a 6-hydroxybenzothiazol-2-yl group at the 2-position. | 2.07 | 1 | 0 | 1,3-thiazolemonocarboxylic acid;
benzothiazoles;
imidothioate | luciferin |
2-hydroxyterephthalic acid
2-hydroxyterephthalic acid: C8-H6-O5; structure in first source | 2.47 | 2 | 0 | | |
cobalt
Cobalt: A trace element that is a component of vitamin B12. It has the atomic symbol Co, atomic number 27, and atomic weight 58.93. It is used in nuclear weapons, alloys, and pigments. Deficiency in animals leads to anemia; its excess in humans can lead to erythrocytosis.. cobalt(1+) : A monovalent inorganic cation obtained from cobalt.. cobalt atom : A cobalt group element atom that has atomic number 27. | 3.93 | 3 | 0 | cobalt group element atom;
metal allergen | micronutrient |
chlorates
Chlorates: Inorganic salts of chloric acid that contain the ClO3- ion. | 1.99 | 1 | 0 | chlorine oxoanion;
monovalent inorganic anion | |
phosphites
Phosphites: Inorganic salts or organic esters of phosphorous acid that contain the (3-)PO3 radical. (From Grant & Hackh's Chemical Dictionary, 5th ed). phosphite(3-) : A trivalent inorganic anion obtained by removal of all three protons from phosphorous acid. | 2.07 | 1 | 0 | phosphite ion;
trivalent inorganic anion | |
benzoyl-coenzyme a
benzoyl-coenzyme A: RN given refers to unlabeled cpd | 2.21 | 1 | 0 | | |
peroxynitrous acid
Peroxynitrous Acid: A potent oxidant synthesized by the cell during its normal metabolism. Peroxynitrite is formed from the reaction of two free radicals, NITRIC OXIDE and the superoxide anion (SUPEROXIDES). | 2.01 | 1 | 0 | nitrogen oxoacid | |
omega-n-methylarginine
omega-N-Methylarginine: A competitive inhibitor of nitric oxide synthetase.. N(omega)-methyl-L-arginine : A L-arginine derivative with a N(omega)-methyl substituent. | 2.01 | 1 | 0 | amino acid zwitterion;
arginine derivative;
guanidines;
L-arginine derivative;
non-proteinogenic L-alpha-amino acid | |
terephthalate
terephthalate(2-) : A dicarboxylic acid dianion obtained by the deprotonation of the carboxy groups of terephthalic acid. | 2.05 | 1 | 0 | dicarboxylic acid dianion | |
hydroxyl radical
Hydroxyl Radical: The univalent radical OH. Hydroxyl radical is a potent oxidizing agent. | 9.91 | 34 | 0 | oxygen hydride;
oxygen radical;
reactive oxygen species | |
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. | 2.02 | 1 | 0 | chalcogen;
monoatomic oxygen;
nonmetal atom | macronutrient |
fenton's reagent
Fenton's reagent: used for oxidizing sugars & alcohols | 2.75 | 3 | 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. | 2.15 | 1 | 0 | biotins;
vitamin B7 | coenzyme;
cofactor;
Escherichia coli metabolite;
fundamental metabolite;
human metabolite;
mouse metabolite;
nutraceutical;
prosthetic group;
Saccharomyces cerevisiae metabolite |
lignin
Lignin: The most abundant natural aromatic organic polymer found in all vascular plants. Lignin together with cellulose and hemicellulose are the major cell wall components of the fibers of all wood and grass species. Lignin is composed of coniferyl, p-coumaryl, and sinapyl alcohols in varying ratios in different plant species. (From Merck Index, 11th ed). lignin : A polyphenylpropanoid derived from three monolignol monomers: trans-p-coumaryl alcohol, coniferol and trans-sinapyl alcohol. There is extensive cross-linking and no defined primary structure. | 4.35 | 4 | 0 | | |
5-hydroxymethylfurfural
5-hydroxymethylfurfural: has antisickling activity; HMF is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo. 5-hydroxymethylfurfural : A member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo. | 7.1 | 1 | 0 | arenecarbaldehyde;
furans;
primary alcohol | indicator;
Maillard reaction product |
acetogenins
Acetogenins: Polyketides of up to a few dozen carbons in length, formed by chain extension of multiple PROPIONATES and oxygenated to form tetrahydrofuran and lactone rings along the length of the chain. They are found in ANNONACEAE and other PLANTS. Related compounds cyclize to MACROLIDES. | 2.11 | 1 | 0 | | |
elastin
[no description available] | 2.11 | 1 | 0 | oligopeptide | |
tartaric acid
tartaric acid: RN given refers to cpd with unspecified isomeric designation. D-tartaric acid : The D-enantiomer of tartaric acid. | 2.02 | 1 | 0 | tartaric acid | Escherichia coli metabolite |
betadex
beta-Cyclodextrins: Cyclic GLUCANS consisting of seven (7) glucopyranose units linked by 1,4-glycosidic bonds. | 2.01 | 1 | 0 | cyclodextrin | |
alpha-cyclodextrin
alpha-cyclodextrin : A cycloamylose composed of six alpha-(1->4) linked D-glucopyranose units. | 2.01 | 1 | 0 | cyclodextrin | |
fumaric acid
fumaric acid: see also record for ferrous fumarate; use FUMARATES for general fumaric acid esters. fumaric acid : A butenedioic acid in which the C=C double bond has E geometry. It is an intermediate metabolite in the citric acid cycle. | 1.98 | 1 | 0 | butenedioic acid | food acidity regulator;
fundamental metabolite;
geroprotector |
retinol
Vitamin A: Retinol and derivatives of retinol that play an essential role in metabolic functioning of the retina, the growth of and differentiation of epithelial tissue, the growth of bone, reproduction, and the immune response. Dietary vitamin A is derived from a variety of CAROTENOIDS found in plants. It is enriched in the liver, egg yolks, and the fat component of dairy products.. vitamin A : Any member of a group of fat-soluble retinoids produced via metabolism of provitamin A carotenoids that exhibit biological activity against vitamin A deficiency. Vitamin A is involved in immune function, vision, reproduction, and cellular communication.. all-trans-retinol : A retinol in which all four exocyclic double bonds have E- (trans-) geometry.. retinol : A retinoid consisting of 3,7-dimethylnona-2,4,6,8-tetraen-1-ol substituted at position 9 by a 2,6,6-trimethylcyclohex-1-en-1-yl group (geometry of the four exocyclic double bonds is not specified). | 1.97 | 1 | 0 | retinol;
vitamin A | human metabolite;
mouse metabolite;
plant metabolite |
pectins
Pectins: High molecular weight polysaccharides present in the cell walls of all plants. Pectins cement cell walls together. They are used as emulsifiers and stabilizers in the food industry. They have been tried for a variety of therapeutic uses including as antidiarrheals, where they are now generally considered ineffective, and in the treatment of hypercholesterolemia.. alpha-D-galacturonic acid : The alpha-anomer of D-galacturonic acid. | 2.6 | 1 | 0 | D-galactopyranuronic acid | |
lycopene
[no description available] | 2.6 | 1 | 0 | acyclic carotene | antioxidant;
plant metabolite |
riboflavin
vitamin B2 : Any member of a group of vitamers that belong to the chemical structural class called flavins that exhibit biological activity against vitamin B2 deficiency. Symptoms associated with vitamin B2 deficiency include glossitis, seborrhea, angular stomaitis, cheilosis and photophobia. The vitamers include riboflavin and its phosphate derivatives (and includes their salt, ionised and hydrate forms). | 1.97 | 1 | 0 | flavin;
vitamin B2 | anti-inflammatory agent;
antioxidant;
cofactor;
Escherichia coli metabolite;
food colouring;
fundamental metabolite;
human urinary metabolite;
mouse metabolite;
photosensitizing agent;
plant metabolite |
sodium bicarbonate
Sodium Bicarbonate: A white, crystalline powder that is commonly used as a pH buffering agent, an electrolyte replenisher, systemic alkalizer and in topical cleansing solutions. | 2.43 | 2 | 0 | one-carbon compound;
organic sodium salt | antacid;
food anticaking agent |
sodium benzoate
Sodium Benzoate: The sodium salt of BENZOIC ACID. It is used as an antifungal preservative in pharmaceutical preparations and foods. It may also be used as a test for liver function.. sodium benzoate : An organic sodium salt resulting from the replacement of the proton from the carboxy group of benzoic acid by a sodium ion. | 2.11 | 1 | 0 | organic sodium salt | 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 |
oxazolidine
oxazolidine: structure given in first source | 2.02 | 1 | 0 | oxazolidine | |
cinnamaldehyde
3-phenylprop-2-enal : A member of the class of cinnamaldehydes that is prop-2-enal in which a hydrogen at position 3 has been replaced by a phenyl group. The configuration of the double bond is not specified; the name "cinnamaldehyde" is widely used to refer to the E (trans) isomer.. (E)-cinnamaldehyde : The E (trans) stereoisomer of cinnamaldehyde, the parent of the class of cinnamaldehydes. | 2.25 | 1 | 0 | 3-phenylprop-2-enal;
cinnamaldehydes | antifungal agent;
EC 4.3.1.24 (phenylalanine ammonia-lyase) inhibitor;
flavouring agent;
hypoglycemic agent;
plant metabolite;
sensitiser;
vasodilator agent |
sorbic acid
Sorbic Acid: Mold and yeast inhibitor. Used as a fungistatic agent for foods, especially cheeses.. (2E,4E)-hexa-2,4-dienoic acid : A sorbic acid having trans-double bonds at positions 2 and 4; a food preservative that can induce cutaneous vasodilation and stinging upon topical application to humans. It is the most thermodynamically stable of the four possible geometric isomers possible, as well as the one with the highest antimicrobial activity.. sorbic acid : A hexadienoic acid with double bonds at C-2 and C-4; it has four geometrical isomers, of which the trans,trans-form is naturally occurring. | 2.55 | 2 | 0 | alpha,beta-unsaturated monocarboxylic acid;
sorbic acid | |
flavin-adenine dinucleotide
Flavin-Adenine Dinucleotide: A condensation product of riboflavin and adenosine diphosphate. The coenzyme of various aerobic dehydrogenases, e.g., D-amino acid oxidase and L-amino acid oxidase. (Lehninger, Principles of Biochemistry, 1982, p972) | 2.04 | 1 | 0 | flavin adenine dinucleotide;
vitamin B2 | cofactor;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
prosthetic group |
pyrophosphate
Diphosphates: Inorganic salts of phosphoric acid that contain two phosphate groups. | 2.21 | 1 | 0 | diphosphate ion | |
caffeic acid
trans-caffeic acid : The trans-isomer of caffeic acid. | 2.06 | 1 | 0 | caffeic acid | geroprotector;
mouse metabolite |
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. | 2.49 | 2 | 0 | one-carbon compound;
thioureas;
ureas | antioxidant;
chromophore |
tamoxifen
[no description available] | 2.11 | 1 | 0 | stilbenoid;
tertiary amino compound | angiogenesis inhibitor;
antineoplastic agent;
bone density conservation agent;
EC 1.2.3.1 (aldehyde oxidase) inhibitor;
EC 2.7.11.13 (protein kinase C) inhibitor;
estrogen antagonist;
estrogen receptor antagonist;
estrogen receptor modulator |
nadp
[no description available] | 2.04 | 1 | 0 | | |
1,4-phenylene diisocyanide
1,4-phenylene diisocyanide: structure in first source | 7.02 | 1 | 0 | | |
lithium
Lithium: An element in the alkali metals family. It has the atomic symbol Li, atomic number 3, and atomic weight [6.938; 6.997]. Salts of lithium are used in treating BIPOLAR DISORDER. | 2.6 | 1 | 0 | alkali metal atom | |
sodium dodecyl sulfate
Sodium Dodecyl Sulfate: An anionic surfactant, usually a mixture of sodium alkyl sulfates, mainly the lauryl; lowers surface tension of aqueous solutions; used as fat emulsifier, wetting agent, detergent in cosmetics, pharmaceuticals and toothpastes; also as research tool in protein biochemistry.. sodium dodecyl sulfate : An organic sodium salt that is the sodium salt of dodecyl hydrogen sulfate. | 2.05 | 1 | 0 | organic sodium salt | detergent;
protein denaturant |
dinoprostone
prostaglandin E2 : Prostaglandin F2alpha in which the hydroxy group at position 9 has been oxidised to the corresponding ketone. Prostaglandin E2 is the most common and most biologically potent of mammalian prostaglandins. | 2.03 | 1 | 0 | prostaglandins E | human metabolite;
mouse metabolite;
oxytocic |
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 |
cholecalciferol
Cholecalciferol: Derivative of 7-dehydroxycholesterol formed by ULTRAVIOLET RAYS breaking of the C9-C10 bond. It differs from ERGOCALCIFEROL in having a single bond between C22 and C23 and lacking a methyl group at C24.. calciol : A hydroxy seco-steroid that is (5Z,7E)-9,10-secocholesta-5,7,10(19)-triene in which the pro-S hydrogen at position 3 has been replaced by a hydroxy group. It is the inactive form of vitamin D3, being hydroxylated in the liver to calcidiol (25-hydroxyvitamin D3), which is then further hydroxylated in the kidney to give calcitriol (1,25-dihydroxyvitamin D3), the active hormone. | 1.97 | 1 | 0 | D3 vitamins;
hydroxy seco-steroid;
seco-cholestane;
secondary alcohol;
steroid hormone | geroprotector;
human metabolite |
rutin
Hydroxyethylrutoside: Monohydroxyethyl derivative of rutin. Peripheral circulation stimulant used in treatment of venous disorders. | 2.08 | 1 | 0 | disaccharide derivative;
quercetin O-glucoside;
rutinoside;
tetrahydroxyflavone | antioxidant;
metabolite |
ellagic acid
[no description available] | 2.1 | 1 | 0 | catechols;
cyclic ketone;
lactone;
organic heterotetracyclic compound;
polyphenol | antioxidant;
EC 1.14.18.1 (tyrosinase) inhibitor;
EC 2.3.1.5 (arylamine N-acetyltransferase) inhibitor;
EC 2.4.1.1 (glycogen phosphorylase) inhibitor;
EC 2.5.1.18 (glutathione transferase) inhibitor;
EC 2.7.1.127 (inositol-trisphosphate 3-kinase) inhibitor;
EC 2.7.1.151 (inositol-polyphosphate multikinase) inhibitor;
EC 2.7.4.6 (nucleoside-diphosphate kinase) inhibitor;
EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor;
EC 5.99.1.2 (DNA topoisomerase) inhibitor;
EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor;
food additive;
fungal metabolite;
geroprotector;
plant metabolite;
skin lightening agent |
lead
Lead: A soft, grayish metal with poisonous salts; atomic number 82, atomic weight 207.2, symbol Pb. | 2.61 | 2 | 0 | carbon group element atom;
elemental lead;
metal atom | neurotoxin |
tin
[no description available] | 2.1 | 1 | 0 | carbon group element atom;
elemental tin;
metal atom | micronutrient |
muconic acid
muconic acid: a metabolite of benzene; reported to be a reliable indicator of occupational exposure to benzene; structure given in first source. trans,trans-muconic acid : The trans,trans-isomer of muconic acid. It is metabolite of benzene in humans and serves as a biomarker of occupational exposure to benzene.. muconic acid : A hexadienedioic acid with unsaturation at positions 2 and 4. | 2.51 | 2 | 0 | muconic acid | biomarker;
human xenobiotic metabolite |
aluminum
Aluminum: A metallic element that has the atomic number 13, atomic symbol Al, and atomic weight 26.98. | 2.83 | 3 | 0 | boron group element atom;
elemental aluminium;
metal atom | |
gallium
Gallium: A rare, metallic element designated by the symbol, Ga, atomic number 31, and atomic weight 69.72.. gallium atom : A metallic element predicted as eka-aluminium by Mendeleev in 1870 and discovered by Paul-Emile Lecoq de Boisbaudran in 1875. Named in honour of France (Latin Gallia) and perhaps also from the Latin gallus cock, a translation of Lecoq. | 2.05 | 1 | 0 | boron group element atom | |
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. | 2.03 | 1 | 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-) | 1.98 | 1 | 0 | butenedioate;
C4-dicarboxylate | human metabolite;
metabolite;
Saccharomyces cerevisiae metabolite |
isophthalate
isophthalate: RN given refers to parent cpd | 3.98 | 13 | 0 | dicarboxylic acid dianion | |
phosphorus
Phosphorus: A non-metal element that has the atomic symbol P, atomic number 15, and atomic weight 31. It is an essential element that takes part in a broad variety of biochemical reactions. | 2.01 | 1 | 0 | monoatomic phosphorus;
nonmetal atom;
pnictogen | macronutrient |
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). | 2.9 | 3 | 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 |
zeolites
[no description available] | 2.55 | 2 | 0 | | |
oxadiazoles
Oxadiazoles: Compounds containing five-membered heteroaromatic rings containing two carbons, two nitrogens, and one oxygen atom which exist in various regioisomeric forms. | 2.05 | 1 | 0 | | |
nad
NAD(1-) : An anionic form of nicotinamide adenine dinucleotide arising from deprotonation of the two OH groups of the diphosphate moiety. | 2.44 | 2 | 0 | organophosphate oxoanion | cofactor;
human metabolite;
hydrogen acceptor;
Saccharomyces cerevisiae metabolite |
cytochrome c-t
Cytochromes c: Cytochromes of the c type that are found in eukaryotic MITOCHONDRIA. They serve as redox intermediates that accept electrons from MITOCHONDRIAL ELECTRON TRANSPORT COMPLEX III and transfer them to MITOCHONDRIAL ELECTRON TRANSPORT COMPLEX IV. | 2.06 | 1 | 0 | | |
cellulose
DEAE-Cellulose: Cellulose derivative used in chromatography, as ion-exchange material, and for various industrial applications. | 2.6 | 1 | 0 | glycoside | |
3,4-methylenedioxyphenylisobutylamine
[no description available] | 2.6 | 1 | 0 | | |
chitosan
[no description available] | 2.49 | 2 | 0 | | |
alpha-pyrone-4,6-dicarboxylic acid
alpha-pyrone-4,6-dicarboxylic acid: structure. 2-oxo-2H-pyran-4,6-dicarboxylate : A dicarboxylic acid dianion obtained via deprotonation of both carboxy groups of 2-oxo-2H-pyran-4,6-dicarboxylic acid; major species at pH 7.3. | 2.6 | 1 | 0 | dicarboxylic acid dianion | |
sodium nitrite
Sodium Nitrite: Nitrous acid sodium salt. Used in many industrial processes, in meat curing, coloring, and preserving, and as a reagent in ANALYTICAL CHEMISTRY TECHNIQUES. It is used therapeutically as an antidote in cyanide poisoning. The compound is toxic and mutagenic and will react in vivo with secondary or tertiary amines thereby producing highly carcinogenic nitrosamines.. sodium nitrite : An inorganic sodium salt having nitrite as the counterion. Used as a food preservative and antidote to cyanide poisoning. | 2.6 | 1 | 0 | inorganic sodium salt;
nitrite salt | antidote to cyanide poisoning;
antihypertensive agent;
antimicrobial food preservative;
food antioxidant;
poison |
methyl orange
methyl orange: indictor of pH with strong acids & bases; also used as reagent to form ion pairs with, and thereby isolate, certain compounds from biological material; minor descriptor (75-86); on-line & INDEX MEDICUS search AZO COMPOUNDS (75-86); file maintained to Azo cpds | 2.06 | 1 | 0 | | |
4,4-difluoro-4-bora-3a,4a-diaza-s-indacene
[no description available] | 2.05 | 1 | 0 | BODIPY compound | |
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. | 2.25 | 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. | 2.06 | 1 | 0 | | |
ascorbic acid
Ascorbic Acid: A six carbon compound related to glucose. It is found naturally in citrus fruits and many vegetables. Ascorbic acid is an essential nutrient in human diets, and necessary to maintain connective tissue and bone. Its biologically active form, vitamin C, functions as a reducing agent and coenzyme in several metabolic pathways. Vitamin C is considered an antioxidant.. L-ascorbic acid : The L-enantiomer of ascorbic acid and conjugate acid of L-ascorbate.. L-ascorbate : The L-enantiomer of ascorbate and conjugate base of L-ascorbic acid, arising from selective deprotonation of the 3-hydroxy group. Required for a range of essential metabolic reactions in all animals and plants.. vitamin C : Any member of a group of vitamers that belong to the chemical structural class called butenolides that exhibit biological activity against vitamin C deficiency in animals. The vitamers include L-ascorbic acid and its salt, ionized and oxidized forms. | 2.72 | 3 | 0 | ascorbic acid;
vitamin C | coenzyme;
cofactor;
flour treatment agent;
food antioxidant;
food colour retention agent;
geroprotector;
plant metabolite;
skin lightening agent |
tetracycline
Tetracycline: A naphthacene antibiotic that inhibits AMINO ACYL TRNA binding during protein synthesis.. tetracycline : A broad-spectrum polyketide antibiotic produced by the Streptomyces genus of actinobacteria. | 2.41 | 1 | 0 | | |
oxytetracycline, anhydrous
Oxytetracycline: A TETRACYCLINE analog isolated from the actinomycete STREPTOMYCES RIMOSUS and used in a wide variety of clinical conditions.. oxytetracycline : A tetracycline used for treatment of infections caused by a variety of Gram positive and Gram negative microorganisms including Mycoplasma pneumoniae, Pasteurella pestis, Escherichia coli, Haemophilus influenzae (respiratory infections), and Diplococcus pneumoniae. | 2.6 | 1 | 0 | | |
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. | 2.52 | 2 | 0 | benzenes;
hydroxycoumarin;
methyl ketone | |
clay
Clay: A naturally-occurring rock or soil constituent characterized by particles with a diameter of less than 0.005 mm. It is composed primarily of hydrous aluminum silicates, trace amounts of metal OXIDES, and organic matter. | 2.11 | 1 | 0 | | |
transforming growth factor beta
Transforming Growth Factor beta: A factor synthesized in a wide variety of tissues. It acts synergistically with TGF-alpha in inducing phenotypic transformation and can also act as a negative autocrine growth factor. TGF-beta has a potential role in embryonal development, cellular differentiation, hormone secretion, and immune function. TGF-beta is found mostly as homodimer forms of separate gene products TGF-beta1, TGF-beta2 or TGF-beta3. Heterodimers composed of TGF-beta1 and 2 (TGF-beta1.2) or of TGF-beta2 and 3 (TGF-beta2.3) have been isolated. The TGF-beta proteins are synthesized as precursor proteins. | 2.01 | 1 | 0 | | |
cyclin d1
Cyclin D1: Protein encoded by the bcl-1 gene which plays a critical role in regulating the cell cycle. Overexpression of cyclin D1 is the result of bcl-1 rearrangement, a t(11;14) translocation, and is implicated in various neoplasms. | 2.02 | 1 | 0 | | |
2-methylisoborneol
2-methylisoborneol: structure. 2-methylisoborneol : An bornane monoterpenoid comprising isoborneol carrying a 2-methyl substituent (the 1R,2R,4R-diastereomer). | 2.03 | 1 | 0 | | |
orabase
Orabase: used in therapy of oral mucosal ulcers | 2.6 | 1 | 0 | | |
muramidase
Muramidase: A basic enzyme that is present in saliva, tears, egg white, and many animal fluids. It functions as an antibacterial agent. The enzyme catalyzes the hydrolysis of 1,4-beta-linkages between N-acetylmuramic acid and N-acetyl-D-glucosamine residues in peptidoglycan and between N-acetyl-D-glucosamine residues in chitodextrin. EC 3.2.1.17. | 2.31 | 1 | 0 | | |
guanosine
ribonucleoside : Any nucleoside where the sugar component is D-ribose. | 2.17 | 1 | 0 | guanosines;
purines D-ribonucleoside | fundamental metabolite |
pyrimidinones
Pyrimidinones: Heterocyclic compounds known as 2-pyrimidones (or 2-hydroxypyrimidines) and 4-pyrimidones (or 4-hydroxypyrimidines) with the general formula C4H4N2O. | 2.03 | 1 | 0 | | |