| Substance | Relationship Strength | Studies | Trials | Classes | Roles |
|---|
carbamates
[no description available] | 2.13 | 1 | 0 | amino-acid anion | |
formic acid
formic acid: RN given refers to parent cpd. formic acid : The simplest carboxylic acid, containing a single carbon. Occurs naturally in various sources including the venom of bee and ant stings, and is a useful organic synthetic reagent. Principally used as a preservative and antibacterial agent in livestock feed. Induces severe metabolic acidosis and ocular injury in human subjects. | 2.02 | 1 | 0 | monocarboxylic acid | antibacterial agent;
astringent;
metabolite;
protic solvent;
solvent |
gallic acid
gallate : A trihydroxybenzoate that is the conjugate base of gallic acid. | 1.97 | 1 | 0 | trihydroxybenzoic acid | antineoplastic agent;
antioxidant;
apoptosis inducer;
astringent;
cyclooxygenase 2 inhibitor;
EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor;
geroprotector;
human xenobiotic metabolite;
plant metabolite |
glyceraldehyde
Glyceraldehyde: An aldotriose containing the propionaldehyde structure with hydroxy groups at the 2- and 3-positions. It is involved in the formation of ADVANCED GLYCOSYLATION END PRODUCTS.. glyceraldehyde : An aldotriose comprising propanal having hydroxy groups at the 2- and 3-positions. It plays role in the formation of advanced glycation end-products (AGEs), a deleterious accompaniment to ageing.. aldose : Aldehydic parent sugars (polyhydroxy aldehydes H[CH(OH)]nC(=O)H, n >= 2) and their intramolecular hemiacetals. | 2.21 | 1 | 0 | aldotriose | fundamental metabolite |
2-amino-1-methyl-6-phenylimidazo(4,5-b)pyridine
2-amino-1-methyl-6-phenylimidazo(4,5-b)pyridine: mutagen from fried ground beef; structure given in first source. PhIP : An imidazopyridine that is 1H--imidazo[4,5-b]pyridine which is substituted at positions 1, 2, and 6 by methyl, amino, and phenyl groups, respectively. It is the most abundant of the mutagenic heterocyclic amines found in cooked meat and fish. | 3.81 | 11 | 0 | imidazopyridine;
primary amino compound | carcinogenic agent;
mutagen |
acetazolamide
Acetazolamide: One of the CARBONIC ANHYDRASE INHIBITORS that is sometimes effective against absence seizures. It is sometimes useful also as an adjunct in the treatment of tonic-clonic, myoclonic, and atonic seizures, particularly in women whose seizures occur or are exacerbated at specific times in the menstrual cycle. However, its usefulness is transient often because of rapid development of tolerance. Its antiepileptic effect may be due to its inhibitory effect on brain carbonic anhydrase, which leads to an increased transneuronal chloride gradient, increased chloride current, and increased inhibition. (From Smith and Reynard, Textbook of Pharmacology, 1991, p337) | 2.21 | 1 | 0 | monocarboxylic acid amide;
sulfonamide;
thiadiazoles | anticonvulsant;
diuretic;
EC 4.2.1.1 (carbonic anhydrase) inhibitor |
quinone
benzoquinone : The simplest members of the class of benzoquinones, consisting of cyclohexadiene which is substituted by two oxo groups.. 1,4-benzoquinone : The simplest member of the class of 1,4-benzoquinones, obtained by the formal oxidation of hydroquinone to the corresponding diketone. It is a metabolite of benzene.. quinone : Compounds having a fully conjugated cyclic dione structure, such as that of benzoquinones, derived from aromatic compounds by conversion of an even number of -CH= groups into -C(=O)- groups with any necessary rearrangement of double bonds (polycyclic and heterocyclic analogues are included). | 1.97 | 1 | 0 | 1,4-benzoquinones | cofactor;
human xenobiotic metabolite;
mouse metabolite |
safrole
Safrole: A member of the BENZODIOXOLES that is a constituent of several VOLATILE OILS, notably SASSAFRAS oil. It is a precursor in the synthesis of the insecticide PIPERONYL BUTOXIDE and the drug N-methyl-3,4-methylenedioxyamphetamine (MDMA).. safrole : A member of the class of benzodioxoles that is 1,3-benzodioxole which is substituted by an allyl group at position 5. It is found in several plants, including black pepper, cinnamon and nutmeg, and is present in several essential oils, notably that of sassafras. It has insecticidal properties and has been used as a topical antiseptic. Although not thought to pose a significant carcinogenic risk to humans, findings of weak carcinogenicity in rats have resulted in the banning of its (previously widespread) use in perfumes and soaps, and as a food additive. | 1.97 | 1 | 0 | benzodioxoles | flavouring agent;
insecticide;
metabolite;
plant metabolite |
propane
Propane: A three carbon alkane with the formula H3CCH2CH3. | 2.21 | 1 | 0 | alkane;
gas molecular entity | food propellant |
acetonitrile
acetonitrile: RN given refers to unlabeled cpd. acetonitrile : A nitrile that is hydrogen cyanide in which the hydrogen has been replaced by a methyl group. | 2.02 | 1 | 0 | aliphatic nitrile;
volatile organic compound | EC 3.5.1.4 (amidase) inhibitor;
NMR chemical shift reference compound;
polar aprotic solvent |
quinoxalines
quinoxaline : A naphthyridine in which the nitrogens are at positions 1 and 4. | 3.73 | 10 | 0 | mancude organic heterobicyclic parent;
naphthyridine;
ortho-fused heteroarene | |
2-naphthylamine
2-Naphthylamine: A naphthalene derivative with carcinogenic action.. 2-naphthylamine : A naphthylamine carrying the amino group at position 2. | 2.21 | 1 | 0 | naphthylamine | carcinogenic agent |
4-biphenylamine
4-biphenylamine: used in detection of sulfates, & as a carcinogen in cancer research; RN given refers to parent cpd; structure. biphenyl-4-amine : An aminobiphenyl that is biphenyl substituted by an amino group at position 4. | 2.53 | 2 | 0 | aminobiphenyl | carcinogenic agent |
acetic anhydride
acetic anhydride: RN given refers to unlabeled cpd; structure. acetic anhydride : An acyclic carboxylic anhydride derived from acetic acid. | 2.02 | 1 | 0 | acyclic carboxylic anhydride | metabolite;
reagent |
2,4-dinitrotoluene
2,4-dinitrotoluene : A dinitrotoluene in which the methyl group is ortho to one of the nitro groups and para to the other. It is the most common isomer of dinitrotoluene. | 2.13 | 1 | 0 | dinitrotoluene | |
mequinol
mequinol: depigmenting agent; RN given refers to parent cpd | 1.97 | 1 | 0 | methoxybenzenes;
phenols | metabolite |
alpha-naphthoflavone
alpha-naphthoflavone: inhibits P4501A1 and P4501A2; stimulates some activities of P4503A4. alpha-naphthoflavone : An extended flavonoid resulting from the formal fusion of a benzene ring with the h side of flavone. A synthetic compound, it is an inhibitor of aromatase (EC 1.14.14.14). | 1.97 | 1 | 0 | extended flavonoid;
naphtho-gamma-pyrone;
organic heterotricyclic compound | aryl hydrocarbon receptor agonist;
aryl hydrocarbon receptor antagonist;
EC 1.14.14.14 (aromatase) inhibitor |
2-nitrofluorene
2-nitrofluorene: RN given refers to cpd with locant with nitro moiety in 2 position. 2-nitrofluorene : A nitroarene that is fluorene substituted by a nitro group at position 2. | 2 | 1 | 0 | nitroarene | carcinogenic agent;
mutagen |
phenacylamine
phenacylamine: RN given refers to parent cpd; structure in Merck Index, 9th ed, #6990 | 2.08 | 1 | 0 | aromatic ketone | |
carbendazim
carbendazim: carcinogen when combined with sodium nitrite; principle metabolite of thiophanate methyl & benomyl; structure. carbendazim : A member of the class of benzimidazoles that is 2-aminobenzimidazole in which the primary amino group is substituted by a methoxycarbonyl group. A fungicide, carbendazim controls Ascomycetes, Fungi Imperfecti, and Basidiomycetes on a wide variety of crops, including bananas, cereals, cotton, fruits, grapes, mushrooms, ornamentals, peanuts, sugarbeet, soybeans, tobacco, and vegetables. | 2.13 | 1 | 0 | benzimidazole fungicide;
benzimidazoles;
benzimidazolylcarbamate fungicide;
carbamate ester | antifungal agrochemical;
antinematodal drug;
metabolite;
microtubule-destabilising agent |
tetradecanoylphorbol acetate
Tetradecanoylphorbol Acetate: A phorbol ester found in CROTON OIL with very effective tumor promoting activity. It stimulates the synthesis of both DNA and RNA.. phorbol ester : Esters of phorbol, originally found in croton oil (from Croton tiglium, of the family Euphorbiaceae). A number of phorbol esters possess activity as tumour promoters and activate the mechanisms associated with cell growth. Some of these are used in experiments as activators of protein kinase C.. phorbol 13-acetate 12-myristate : A phorbol ester that is phorbol in which the hydroxy groups at the cyclopropane ring juction (position 13) and the adjacent carbon (position 12) have been converted into the corresponding acetate and myristate esters. It is a major active constituent of the seed oil of Croton tiglium. It has been used as a tumour promoting agent for skin carcinogenesis in rodents and is associated with increased cell proliferation of malignant cells. However its function is controversial since a decrease in cell proliferation has also been observed in several cancer cell types. | 1.97 | 1 | 0 | acetate ester;
diester;
phorbol ester;
tertiary alpha-hydroxy ketone;
tetradecanoate ester | antineoplastic agent;
apoptosis inducer;
carcinogenic agent;
mitogen;
plant metabolite;
protein kinase C agonist;
reactive oxygen species generator |
fludarabine phosphate
fludarabine phosphate: structure given in first source. fludarabine phosphate : A purine arabinonucleoside monophosphate having 2-fluoroadenine as the nucleobase. A prodrug, it is rapidly dephosphorylated to 2-fluoro-ara-A and then phosphorylated intracellularly by deoxycytidine kinase to the active triphosphate, 2-fluoro-ara-ATP. Once incorporated into DNA, 2-fluoro-ara-ATP functions as a DNA chain terminator. It is used for the treatment of adult patients with B-cell chronic lymphocytic leukemia (CLL) who have not responded to, or whose disease has progressed during, treatment with at least one standard alkylating-agent containing regimenas. | 2.21 | 1 | 0 | nucleoside analogue;
organofluorine compound;
purine arabinonucleoside monophosphate | antimetabolite;
antineoplastic agent;
antiviral agent;
DNA synthesis inhibitor;
immunosuppressive agent;
prodrug |
chlorodiphenyl (54% chlorine)
Chlorodiphenyl (54% Chlorine): A mixture of polychlorinated biphenyls that induces hepatic microsomal UDP-glucuronyl transferase activity towards thyroxine.. Aroclor 1254 : A mixture of polychlorobiphenyls of unspecified composition, containing 54% chlorine (X = Cl or H). | 1.97 | 1 | 0 | | |
glu-p-2
Glu-P-2: RN given refers to parent cpd | 2.37 | 2 | 0 | imidazopyridine | |
2-amino-6-methyldipyrido(1,2-a-3',2'-d)imidazole
2-amino-6-methyldipyrido(1,2-a-3',2'-d)imidazole: structure | 2.66 | 3 | 0 | imidazopyridine | |
2-amino-3-methylimidazo(4,5-f)quinoline
2-amino-3-methylimidazo(4,5-f)quinoline: mutagen found in broiled food; RN given refers to parent cpd; structure given in first source; frequently abbreviated as IQ in the literature. 3-methyl-3H-imidazo[4,5-f]quinolin-2-amine : An imidazoquinoline that is 3H-imidazo[4,5-f]quinoline substituted by a methyl group at position 3 and an amino group at position 2. | 3.5 | 8 | 0 | imidazoquinoline | carcinogenic agent |
2-amino-3-methyl-9h-pyrido(2,3-b)indole
2-amino-3-methyl-9H-pyrido(2,3-b)indole: pyrolysis product of soybean globulins; structure | 4.88 | 11 | 0 | pyridoindole | |
2-amino-3,4-dimethylimidazo(4,5-f)quinoline
2-amino-3,4-dimethylimidazo(4,5-f)quinoline: strong mutagens found in broiled food; structure given in first source | 3.41 | 7 | 0 | aminoquinoline | |
2-amino-3,8-dimethylimidazo(4,5-f)quinoxaline
2-amino-3,8-dimethylimidazo(4,5-f)quinoxaline: strong mutagen found in broiled foods; structure given in first source. MeIQx : An imidazoquinoxaline that is 3H-imidazo[4,5-f]quinoxaline substituted at positions 3 and 8 by methyl groups and at position 2 by an amino group. A mutagenic compound found in cooked beef. | 3.73 | 10 | 0 | aromatic amine;
imidazoquinoxaline | carcinogenic agent;
genotoxin;
Maillard reaction product;
mutagen |
norharman
norharman: RN given refers to parent cpd. beta-carboline : The parent compound of the beta-carbolines, a tricyclic structure comprising an indole ring system ortho- fused to C-3 and C-4 of a pyridine ring. | 3.03 | 4 | 0 | beta-carbolines;
mancude organic heterotricyclic parent | fungal metabolite;
marine metabolite |
reuterin
[no description available] | 2.21 | 1 | 0 | alpha-CH2-containing aldehyde;
propanals | |
3,4,8-trimethylimidazo(4,5-f)quinoxalin-2-amine
3,4,8-trimethylimidazo(4,5-f)quinoxalin-2-amine: structure given in first source | 3.12 | 5 | 0 | quinoxaline derivative | |
2-amino-1-methyl-6-(4-hydroxyphenyl)imidazo(4,5-b)pyridine
2-amino-1-methyl-6-(4-hydroxyphenyl)imidazo(4,5-b)pyridine: structure given in first source | 2.02 | 1 | 0 | | |
rufinamide
rufinamide: for treatment of Lennox-Gastaut syndrome; structure in first source | 2.21 | 1 | 0 | aromatic amide;
heteroarene | |
desacetyl cephapirin
desacetyl cephapirin: RN given for (6R)-trans-isomer; structure given in first source | 2.21 | 1 | 0 | | |
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. | 2.03 | 1 | 0 | | |
aflatoxin b1
Aflatoxin B1: A potent hepatotoxic and hepatocarcinogenic mycotoxin produced by the Aspergillus flavus group of fungi. It is also mutagenic, teratogenic, and causes immunosuppression in animals. It is found as a contaminant in peanuts, cottonseed meal, corn, and other grains. The mycotoxin requires epoxidation to aflatoxin B1 2,3-oxide for activation. Microsomal monooxygenases biotransform the toxin to the less toxic metabolites aflatoxin M1 and Q1.. aflatoxin B1 : An aflatoxin having a tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene skeleton with oxygen functionality at positions 1, 4 and 11. | 1.97 | 1 | 0 | aflatoxin;
aromatic ether;
aromatic ketone | carcinogenic agent;
human metabolite |
quinidine
Quinidine: An optical isomer of quinine, extracted from the bark of the CHINCHONA tree and similar plant species. This alkaloid dampens the excitability of cardiac and skeletal muscles by blocking sodium and potassium currents across cellular membranes. It prolongs cellular ACTION POTENTIALS, and decreases automaticity. Quinidine also blocks muscarinic and alpha-adrenergic neurotransmission.. quinidine : A cinchona alkaloid consisting of cinchonine with the hydrogen at the 6-position of the quinoline ring substituted by methoxy. | 1.97 | 1 | 0 | cinchona alkaloid | alpha-adrenergic antagonist;
anti-arrhythmia drug;
antimalarial;
drug allergen;
EC 1.14.13.181 (13-deoxydaunorubicin hydroxylase) inhibitor;
EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor;
muscarinic antagonist;
P450 inhibitor;
potassium channel blocker;
sodium channel blocker |
ferulic acid
ferulate : A monocarboxylic acid anion obtained by the deprotonation of the carboxy group of ferulic acid. | 1.97 | 1 | 0 | ferulic acids | anti-inflammatory agent;
antioxidant;
apoptosis inhibitor;
cardioprotective agent;
MALDI matrix material;
plant metabolite |
isosafrole
isosafrole: RN given refers to cpd without isomeric designation | 1.97 | 1 | 0 | benzodioxoles | |
caffeic acid
trans-caffeic acid : The trans-isomer of caffeic acid. | 1.97 | 1 | 0 | caffeic acid | geroprotector;
mouse metabolite |
chlorogenic acid
caffeoylquinic acid: Antiviral Agent; structure in first source. chlorogenate : A monocarboxylic acid anion that is the conjugate base of chlorogenic acid; major species at pH 7.3. | 1.97 | 1 | 0 | cinnamate ester;
tannin | food component;
plant metabolite |
1-butyl-3-methylimidazolium tetrafluoroborate
[no description available] | 2.05 | 1 | 0 | | |
harmine
Harmine: Alkaloid isolated from seeds of PEGANUM HARMALA; ZYGOPHYLLACEAE. It is identical to banisterine, or telepathine, from Banisteria caapi and is one of the active ingredients of hallucinogenic drinks made in the western Amazon region from related plants. It has no therapeutic use, but (as banisterine) was hailed as a cure for postencephalitic PARKINSON DISEASE in the 1920's.. harmine : A harmala alkaloid in which the harman skeleton is methoxy-substituted at C-7. | 3.03 | 4 | 0 | harmala alkaloid | anti-HIV agent;
EC 1.4.3.4 (monoamine oxidase) inhibitor;
metabolite |
harman
harman: a beta-carboline; RN given refers to parent cpd; structure. harman : An indole alkaloid fundamental parent with a structure of 9H-beta-carboline carrying a methyl substituent at C-1. It has been isolated from the bark of Sickingia rubra, Symplocus racemosa, Passiflora incarnata, Peganum harmala, Banisteriopsis caapi and Tribulus terrestris, as well as from tobacco smoke. It is a specific, reversible inhibitor of monoamine oxidase A. | 3.03 | 4 | 0 | harmala alkaloid;
indole alkaloid fundamental parent;
indole alkaloid | anti-HIV agent;
EC 1.4.3.4 (monoamine oxidase) inhibitor;
plant metabolite |
3-amino-1,4-dimethyl-5h-pyrido(4,3-b)indole
3-amino-1,4-dimethyl-5H-pyrido(4,3-b)indole: structure | 3.09 | 5 | 0 | pyridoindole | |
3-amino-1-methyl-5h-pyrido(4,3-b)indole
3-amino-1-methyl-5H-pyrido(4,3-b)indole: structure | 2.9 | 4 | 0 | pyridoindole | |
lenvatinib
lenvatinib : A member of the class of quinolines that is the carboxamide of 4-{3-chloro-4-[(cyclopropylcarbamoyl)amino]phenoxy}-7-methoxyquinoline-6-carboxylic acid. A multi-kinase inhibitor and orphan drug used (as its mesylate salt) for the treatment of various types of thyroid cancer that do not respond to radioiodine. | 2.21 | 1 | 0 | aromatic amide;
aromatic ether;
cyclopropanes;
monocarboxylic acid amide;
monochlorobenzenes;
phenylureas;
quinolines | antineoplastic agent;
EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor;
fibroblast growth factor receptor antagonist;
orphan drug;
vascular endothelial growth factor receptor antagonist |
1-methyl-3-octylimidazolium bromide
1-methyl-3-octylimidazolium bromide: showed developmental toxicity on Daphnia magna | 2.05 | 1 | 0 | | |
deoxyguanosine
[no description available] | 2.11 | 1 | 0 | purine 2'-deoxyribonucleoside;
purines 2'-deoxy-D-ribonucleoside | Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite |
8-hydroxy-2'-deoxyguanosine
8-Hydroxy-2'-Deoxyguanosine: Common oxidized form of deoxyguanosine in which C-8 position of guanine base has a carbonyl group.. 8-hydroxy-2'-deoxyguanosine : Guanosine substituted at the purine 8-position by a hydroxy group. It is used as a biomarker of oxidative DNA damage. | 2.11 | 1 | 0 | guanosines | biomarker |
dinitrobenzenes
Dinitrobenzenes: Benzene derivatives which are substituted with two nitro groups in the ortho, meta or para positions. | 2.13 | 1 | 0 | | |