| Substance | Relationship Strength | Studies | Trials | Classes | Roles |
|---|
acetone
methyl ketone : A ketone of formula RC(=O)CH3 (R =/= H). | 1.96 | 1 | 0 | ketone body;
methyl ketone;
propanones;
volatile organic compound | EC 3.5.1.4 (amidase) inhibitor;
human metabolite;
polar aprotic solvent |
adenine
[no description available] | 8.7 | 10 | 0 | 6-aminopurines;
purine nucleobase | Daphnia magna metabolite;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite |
1-butanol
1-Butanol: A four carbon linear hydrocarbon that has a hydroxy group at position 1.. butan-1-ol : A primary alcohol that is butane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It it produced in small amounts in humans by the gut microbes. | 1.98 | 1 | 0 | alkyl alcohol;
primary alcohol;
short-chain primary fatty alcohol | human metabolite;
mouse metabolite;
protic solvent |
chlorine
chloride : A halide anion formed when chlorine picks up an electron to form an an anion. | 1.98 | 1 | 0 | halide anion;
monoatomic chlorine | cofactor;
Escherichia coli metabolite;
human 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. | 2.03 | 1 | 0 | elemental hydrogen;
elemental molecule;
gas molecular entity | antioxidant;
electron donor;
food packaging gas;
fuel;
human metabolite |
purine
1H-purine : The 1H-tautomer of purine.. 3H-purine : The 3H-tautomer of purine.. 9H-purine : The 9H-tautomer of purine.. 7H-purine : The 7H-tautomer of purine. | 2 | 1 | 0 | purine | |
benzo(a)pyrene
Benzo(a)pyrene: A potent mutagen and carcinogen. It is a public health concern because of its possible effects on industrial workers, as an environmental pollutant, an as a component of tobacco smoke.. benzo[a]pyrene : An ortho- and peri-fused polycyclic arene consisting of five fused benzene rings. | 2.03 | 1 | 0 | ortho- and peri-fused polycyclic arene | carcinogenic agent;
mouse metabolite |
phenobarbital
Phenobarbital: A barbituric acid derivative that acts as a nonselective central nervous system depressant. It potentiates GAMMA-AMINOBUTYRIC ACID action on GABA-A RECEPTORS, and modulates chloride currents through receptor channels. It also inhibits glutamate induced depolarizations.. phenobarbital : A member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by ethyl and phenyl groups. | 2.36 | 2 | 0 | barbiturates | anticonvulsant;
drug allergen;
excitatory amino acid antagonist;
sedative |
potassium chloride
Potassium Chloride: A white crystal or crystalline powder used in BUFFERS; FERTILIZERS; and EXPLOSIVES. It can be used to replenish ELECTROLYTES and restore WATER-ELECTROLYTE BALANCE in treating HYPOKALEMIA.. potassium chloride : A metal chloride salt with a K(+) counterion. | 1.98 | 1 | 0 | inorganic chloride;
inorganic potassium salt;
potassium salt | fertilizer |
thymidine
[no description available] | 1.99 | 1 | 0 | pyrimidine 2'-deoxyribonucleoside | Escherichia coli metabolite;
human metabolite;
metabolite;
mouse metabolite |
mannitol
[no description available] | 2.03 | 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 |
cytarabine
[no description available] | 2 | 1 | 0 | beta-D-arabinoside;
monosaccharide derivative;
pyrimidine nucleoside | antimetabolite;
antineoplastic agent;
antiviral agent;
immunosuppressive agent |
valine
Valine: A branched-chain essential amino acid that has stimulant activity. It promotes muscle growth and tissue repair. It is a precursor in the penicillin biosynthetic pathway.. valine : A branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isopropyl group.. L-valine : The L-enantiomer of valine. | 2.7 | 3 | 0 | L-alpha-amino acid zwitterion;
L-alpha-amino acid;
proteinogenic amino acid;
pyruvate family amino acid;
valine | algal metabolite;
Escherichia coli metabolite;
human metabolite;
micronutrient;
mouse metabolite;
nutraceutical;
Saccharomyces cerevisiae metabolite |
ethylene
Plastipore: high density polyethylene sponge biocompatible material; used as posts in dental bridges | 1.96 | 1 | 0 | alkene;
gas molecular entity | plant hormone;
refrigerant |
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. | 2.69 | 3 | 0 | gas molecular entity;
oxacycle;
saturated organic heteromonocyclic parent | allergen;
mouse metabolite;
mutagen |
isoprene
isoprene: used in manufacture of ''synthetic'' rubber, butyl rubber; copolymer in production of elastomers; structure. isoprene : A hemiterpene with the formula CH2=C(CH3)CH=CH2; the monomer of natural rubber and a common structure motif to the isoprenoids, a large class of other naturally occurring compounds. | 2.94 | 4 | 0 | alkadiene;
hemiterpene;
volatile organic compound | plant metabolite |
isatin
tribulin: endogenous MONOAMINE OXIDASE inhibitory activity extractable into ethyl acetate found in brain and many mammalian tissues and fluids; ISATIN is a major component; produced in excess following alcohol withdrawal; | 2.11 | 1 | 0 | indoledione | EC 1.4.3.4 (monoamine oxidase) inhibitor;
plant metabolite |
styrene oxide
styrene oxide: structure. styrene oxide : An epoxide that is oxirane in which one of the hydrogens has been replaced by a phenyl group. | 2.69 | 3 | 0 | epoxide | human xenobiotic metabolite |
styrene
Styrene: A colorless, toxic liquid with a strong aromatic odor. It is used to make rubbers, polymers and copolymers, and polystyrene plastics.. styrene : A vinylarene that is benzene carrying a vinyl group. It has been isolated from the benzoin resin produced by Styrax species. | 3.09 | 5 | 0 | styrenes;
vinylarene;
volatile organic compound | mouse metabolite;
mutagen;
plant metabolite |
1,3-butadiene
buta-1,3-diene : A butadiene with unsaturation at positions 1 and 3. | 12.49 | 69 | 0 | butadiene | carcinogenic agent;
mutagen |
acrylonitrile
[no description available] | 1.96 | 1 | 0 | aliphatic nitrile;
volatile organic compound | antifungal agent;
carcinogenic agent;
fungal metabolite;
mutagen;
polar aprotic solvent |
pentane
Pentanes: Five-carbon saturated hydrocarbon group of the methane series. Include isomers and derivatives.. pentane : A straight chain alkane consisting of 5 carbon atoms. | 2.41 | 2 | 0 | alkane;
volatile organic compound | non-polar solvent;
refrigerant |
isobutylene
2-methylprop-1-ene : An alkene that is prop-1-ene substituted by a methyl group at position 2. | 1.98 | 1 | 0 | alkene;
gas molecular entity | |
3-butene-1,2-diol
3-butene-1,2-diol: major industrial chemical; structure given in first source | 2.67 | 3 | 0 | | |
diepoxybutane
diepoxybutane: difunctional alkylating agent; RN given refers to cpd with unspecified isomeric designation; structure | 6.93 | 55 | 0 | epoxide | mutagen |
acetylcysteine
N-acetyl-L-cysteine : An N-acetyl-L-amino acid that is the N-acetylated derivative of the natural amino acid L-cysteine. | 2.97 | 4 | 0 | acetylcysteine;
L-cysteine derivative;
N-acetyl-L-amino acid | antidote to paracetamol poisoning;
antiinfective agent;
antioxidant;
antiviral drug;
ferroptosis inhibitor;
geroprotector;
human metabolite;
mucolytic;
radical scavenger;
vulnerary |
1-chloro-2-hydroxy-3-butene
[no description available] | 1.98 | 1 | 0 | | |
ethylnitrosourea
Ethylnitrosourea: A nitrosourea compound with alkylating, carcinogenic, and mutagenic properties.. N-ethyl-N-nitrosourea : A member of the class of N-nitrosoureas that is urea in which one of the nitrogens is substituted by ethyl and nitroso groups. | 1.99 | 1 | 0 | N-nitrosoureas | alkylating agent;
carcinogenic agent;
genotoxin;
mutagen |
deoxycytidine
[no description available] | 1.99 | 1 | 0 | pyrimidine 2'-deoxyribonucleoside | Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite |
deoxyuridine
[no description available] | 2.4 | 2 | 0 | pyrimidine 2'-deoxyribonucleoside | Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite |
dimethyl trisulfide
[no description available] | 2.05 | 1 | 0 | organic trisulfide | |
palladium
Palladium: A chemical element having an atomic weight of 106.4, atomic number of 46, and the symbol Pd. It is a white, ductile metal resembling platinum, and following it in abundance and importance of applications. It is used in dentistry in the form of gold, silver, and copper alloys.. palladium : Chemical element (nickel group element atom) with atomic number 46. | 3.89 | 3 | 0 | metal allergen;
nickel group element atom;
platinum group metal atom | |
chloroprene
Chloroprene: Toxic, possibly carcinogenic, monomer of neoprene, a synthetic rubber; causes damage to skin, lungs, CNS, kidneys, liver, blood cells and fetuses. Synonym: 2-chlorobutadiene. | 2 | 1 | 0 | chloroolefin | |
alkenes
[no description available] | 2.42 | 2 | 0 | | |
glycidamide
glycidamide: metabolite of acrylamide; structure given in first source | 2.17 | 1 | 0 | | |
3,4-epoxy-3-methyl-1-butene
2-ethenyl-2-methyloxirane: forms adducts with 2'-deoxyadenosine; structure in first source | 2.02 | 1 | 0 | | |
3,4-epoxybutane-1,2-diol
3,4-epoxybutane-1,2-diol: a butadiene metabolite | 4.89 | 11 | 0 | | |
2,5-dihydroxymethyl-3,4-dihydroxypyrrolidine
2,5-dihydroxymethyl-3,4-dihydroxypyrrolidine: structure given in first source | 2.03 | 1 | 0 | dihydroxypyrrolidine | |
lacosamide
Lacosamide: An acetamide derivative that acts as a blocker of VOLTAGE-GATED SODIUM CHANNELS. It is used as an anticonvulsant, for adjunctive or monotherapy, in the treatment of PARTIAL SEIZURES. | 2.11 | 1 | 0 | N-acyl-amino acid | |
(1-chloroethenyl)oxirane
(1-chloroethenyl)oxirane: structure in first source | 2 | 1 | 0 | | |
2-butenal
crotonaldehyde : An enal consisting of propene having a formyl group at the 1-position. | 2.68 | 3 | 0 | enal | |
glycosides
[no description available] | 2.02 | 1 | 0 | | |
nadp
[no description available] | 2.68 | 3 | 0 | | |
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). | 4 | 4 | 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 |
goniothalesdiol
goniothalesdiol: from Goniothalamus (Annonaceae); structure in first source | 2.05 | 1 | 0 | glycoside | |
hydroxymethylvinyl ketone
hydroxymethylvinyl ketone: a metabolite of 1,3-butadiene; structure in first source | 2.11 | 1 | 0 | | |
oligonucleotides
[no description available] | 2.7 | 3 | 0 | | |
hoe 33342
bisbenzimide ethoxide trihydrochloride: benzimidazole fluorescent dye | 1.99 | 1 | 0 | | |
vitamin b 12
Vitamin B 12: A cobalt-containing coordination compound produced by intestinal micro-organisms and found also in soil and water. Higher plants do not concentrate vitamin B 12 from the soil and so are a poor source of the substance as compared with animal tissues. INTRINSIC FACTOR is important for the assimilation of vitamin B 12. | 2.17 | 1 | 0 | | |
deoxyguanosine
[no description available] | 7.9 | 4 | 0 | purine 2'-deoxyribonucleoside;
purines 2'-deoxy-D-ribonucleoside | Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite |
deoxyinosine
[no description available] | 2.7 | 3 | 0 | purine 2'-deoxyribonucleoside;
purines 2'-deoxy-D-ribonucleoside | Escherichia coli metabolite;
human metabolite;
mouse metabolite;
plant metabolite;
Saccharomyces cerevisiae metabolite |
guanine
[no description available] | 3.78 | 11 | 0 | 2-aminopurines;
oxopurine;
purine nucleobase | algal metabolite;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite |
guanosine
ribonucleoside : Any nucleoside where the sugar component is D-ribose. | 2.68 | 3 | 0 | guanosines;
purines D-ribonucleoside | fundamental metabolite |
inosine
[no description available] | 2.7 | 3 | 0 | inosines;
purines D-ribonucleoside | Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite |
2'-deoxyguanosine 3'-phosphate
2'-deoxyguanosine 3'-monophosphate : A deoxyguanosine phosphate having a monophosphate group located at the 3'-position. | 1.99 | 1 | 0 | deoxyguanosine phosphate;
purine 2'-deoxyribonucleoside 3'-monophosphate | |
phosphorus radioisotopes
Phosphorus Radioisotopes: Unstable isotopes of phosphorus that decay or disintegrate emitting radiation. P atoms with atomic weights 28-34 except 31 are radioactive phosphorus isotopes. | 2.9 | 4 | 0 | | |