| Substance | Relationship Strength | Studies | Trials | Classes | Roles |
|---|
dinitrochlorobenzene
Dinitrochlorobenzene: A skin irritant that may cause dermatitis of both primary and allergic types. Contact sensitization with DNCB has been used as a measure of cellular immunity. DNCB is also used as a reagent for the detection and determination of pyridine compounds.. 1-chloro-2,4-dinitrobenzene : A C-nitro compound that is chlorobenzene carrying a nitro substituent at each of the 2- and 4-positions. | 3.47 | 2 | 0 | C-nitro compound;
monochlorobenzenes | allergen;
epitope;
sensitiser |
benzoic acid
Benzoic Acid: A fungistatic compound that is widely used as a food preservative. It is conjugated to GLYCINE in the liver and excreted as hippuric acid.. benzoic acid : A compound comprising a benzene ring core carrying a carboxylic acid substituent.. aromatic carboxylic acid : Any carboxylic acid in which the carboxy group is directly bonded to an aromatic ring. | 2.03 | 1 | 0 | benzoic acids | algal metabolite;
antimicrobial food preservative;
drug allergen;
EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor;
EC 3.1.1.3 (triacylglycerol lipase) inhibitor;
human xenobiotic metabolite;
plant metabolite |
citric acid, anhydrous
Citric Acid: A key intermediate in metabolism. It is an acid compound found in citrus fruits. The salts of citric acid (citrates) can be used as anticoagulants due to their calcium chelating ability.. citric acid : A tricarboxylic acid that is propane-1,2,3-tricarboxylic acid bearing a hydroxy substituent at position 2. It is an important metabolite in the pathway of all aerobic organisms. | 1.98 | 1 | 0 | tricarboxylic acid | antimicrobial agent;
chelator;
food acidity regulator;
fundamental metabolite |
2-cresol
2-cresol: RN given refers to parent cpd. o-cresol : A cresol that is phenol substituted by a methyl group at position 2. It is a minor urinary metabolite of toluene. | 2.03 | 1 | 0 | cresol | human xenobiotic 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). | 2.03 | 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 |
4-nitrobenzaldehyde
4-nitrobenzaldehyde: RN given refers to parent cpd. 4-nitrobenzaldehyde : A C-nitro compound that is benzaldehyde substituted at the para-position with a nitro group. | 3.07 | 1 | 0 | benzaldehydes;
C-nitro compound | |
pyruvaldehyde
Pyruvaldehyde: An organic compound used often as a reagent in organic synthesis, as a flavoring agent, and in tanning. It has been demonstrated as an intermediate in the metabolism of acetone and its derivatives in isolated cell preparations, in various culture media, and in vivo in certain animals.. methylglyoxal : A 2-oxo aldehyde derived from propanal. | 1.99 | 1 | 0 | 2-oxo aldehyde;
propanals | Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite |
4-nitrophenol
4-nitrophenol: RN given refers to parent cpd. mononitrophenol : A nitrophenol that is phenol carrying a single nitro substituent at unspecified position.. 4-nitrophenol : A member of the class of 4-nitrophenols that is phenol in which the hydrogen that is para to the hydroxy group has been replaced by a nitro group. | 2.44 | 2 | 0 | 4-nitrophenols | human xenobiotic metabolite;
mouse metabolite |
phenol
[no description available] | 2.44 | 2 | 0 | phenols | antiseptic drug;
disinfectant;
human xenobiotic metabolite;
mouse metabolite |
phenylacetic acid
phenylacetic acid : A monocarboxylic acid that is toluene in which one of the hydrogens of the methyl group has been replaced by a carboxy group. | 2.03 | 1 | 0 | benzenes;
monocarboxylic acid;
phenylacetic acids | allergen;
Aspergillus metabolite;
auxin;
EC 6.4.1.1 (pyruvate carboxylase) inhibitor;
Escherichia coli metabolite;
human metabolite;
plant growth retardant;
plant metabolite;
Saccharomyces cerevisiae metabolite;
toxin |
pyridine
azine : An organonitrogen compound of general structure RCH=N-N=CHR or RR'C=N-N=CRR'. | 2.03 | 1 | 0 | azaarene;
mancude organic heteromonocyclic parent;
monocyclic heteroarene;
pyridines | environmental contaminant;
NMR chemical shift reference compound |
2-aminofluorene
[no description available] | 1.98 | 1 | 0 | | |
7-nitroindazole
7-nitroindazole: an inhibitor of nitric oxide synthase; exhibits anti-nociceptive activity without increasing blood pressure | 3.07 | 1 | 0 | | |
antipyrine
Antipyrine: An analgesic and antipyretic that has been given by mouth and as ear drops. Antipyrine is often used in testing the effects of other drugs or diseases on drug-metabolizing enzymes in the liver. (From Martindale, The Extra Pharmacopoeia, 30th ed, p29). antipyrine : A pyrazolone derivative that is 1,2-dihydropyrazol-3-one substituted with methyl groups at N-1 and C-5 and with a phenyl group at N-2. | 2.44 | 2 | 0 | pyrazolone | antipyretic;
cyclooxygenase 3 inhibitor;
environmental contaminant;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug;
xenobiotic |
atenolol
Atenolol: A cardioselective beta-1 adrenergic blocker possessing properties and potency similar to PROPRANOLOL, but without a negative inotropic effect.. atenolol : An ethanolamine compound having a (4-carbamoylmethylphenoxy)methyl group at the 1-position and an N-isopropyl substituent. | 2.03 | 1 | 0 | ethanolamines;
monocarboxylic acid amide;
propanolamine | anti-arrhythmia drug;
antihypertensive agent;
beta-adrenergic antagonist;
environmental contaminant;
sympatholytic agent;
xenobiotic |
atrazine
[no description available] | 2.44 | 2 | 0 | chloro-1,3,5-triazine;
diamino-1,3,5-triazine | environmental contaminant;
herbicide;
xenobiotic |
caffeine
[no description available] | 2.73 | 3 | 0 | purine alkaloid;
trimethylxanthine | adenosine A2A receptor antagonist;
adenosine receptor antagonist;
adjuvant;
central nervous system stimulant;
diuretic;
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor;
EC 3.1.4.* (phosphoric diester hydrolase) inhibitor;
environmental contaminant;
food additive;
fungal metabolite;
geroprotector;
human blood serum metabolite;
mouse metabolite;
mutagen;
plant metabolite;
psychotropic drug;
ryanodine receptor agonist;
xenobiotic |
diazepam
Diazepam: A benzodiazepine with anticonvulsant, anxiolytic, sedative, muscle relaxant, and amnesic properties and a long duration of action. Its actions are mediated by enhancement of GAMMA-AMINOBUTYRIC ACID activity.. diazepam : A 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a chloro group at position 7, a methyl group at position 1 and a phenyl group at position 5. | 2.03 | 1 | 0 | 1,4-benzodiazepinone;
organochlorine compound | anticonvulsant;
anxiolytic drug;
environmental contaminant;
sedative;
xenobiotic |
dibucaine
Dibucaine: A local anesthetic of the amide type now generally used for surface anesthesia. It is one of the most potent and toxic of the long-acting local anesthetics and its parenteral use is restricted to spinal anesthesia. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1006). cinchocaine : A monocarboxylic acid amide that is the 2-(diethylamino)ethyl amide of 2-butoxyquinoline-4-carboxylic acid. One of the most potent and toxic of the long-acting local anesthetics, its parenteral use was restricted to spinal anesthesia. It is now generally only used (usually as the hydrochloride) in creams and ointments and in suppositories for temporary relief of pain and itching associated with skin and anorectal conditions. | 2.03 | 1 | 0 | aromatic ether;
monocarboxylic acid amide;
tertiary amino compound | topical anaesthetic |
diclofenac
Diclofenac: A non-steroidal anti-inflammatory agent (NSAID) with antipyretic and analgesic actions. It is primarily available as the sodium salt.. diclofenac : A monocarboxylic acid consisting of phenylacetic acid having a (2,6-dichlorophenyl)amino group at the 2-position. | 2.44 | 2 | 0 | amino acid;
aromatic amine;
dichlorobenzene;
monocarboxylic acid;
secondary amino compound | antipyretic;
drug allergen;
EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor;
environmental contaminant;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug;
xenobiotic |
flurbiprofen
Flurbiprofen: An anti-inflammatory analgesic and antipyretic of the phenylalkynoic acid series. It has been shown to reduce bone resorption in periodontal disease by inhibiting CARBONIC ANHYDRASE.. flurbiprofen : A monocarboxylic acid that is a 2-fluoro-[1,1'-biphenyl-4-yl] moiety linked to C-2 of propionic acid. A non-steroidal anti-inflammatory, analgesic and antipyretic, it is used as a pre-operative anti-miotic as well as orally for arthritis or dental pain. | 2.03 | 1 | 0 | fluorobiphenyl;
monocarboxylic acid | antipyretic;
EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug |
lidocaine
Lidocaine: A local anesthetic and cardiac depressant used as an antiarrhythmia agent. Its actions are more intense and its effects more prolonged than those of PROCAINE but its duration of action is shorter than that of BUPIVACAINE or PRILOCAINE.. lidocaine : The monocarboxylic acid amide resulting from the formal condensation of N,N-diethylglycine with 2,6-dimethylaniline. | 2.44 | 2 | 0 | benzenes;
monocarboxylic acid amide;
tertiary amino compound | anti-arrhythmia drug;
drug allergen;
environmental contaminant;
local anaesthetic;
xenobiotic |
imipramine
Imipramine: The prototypical tricyclic antidepressant. It has been used in major depression, dysthymia, bipolar depression, attention-deficit disorders, agoraphobia, and panic disorders. It has less sedative effect than some other members of this therapeutic group.. imipramine : A dibenzoazepine that is 5H-dibenzo[b,f]azepine substituted by a 3-(dimethylamino)propyl group at the nitrogen atom. | 2.03 | 1 | 0 | dibenzoazepine | adrenergic uptake inhibitor;
antidepressant;
EC 3.4.21.26 (prolyl oligopeptidase) inhibitor |
indomethacin
Indomethacin: A non-steroidal anti-inflammatory agent (NSAID) that inhibits CYCLOOXYGENASE, which is necessary for the formation of PROSTAGLANDINS and other AUTACOIDS. It also inhibits the motility of POLYMORPHONUCLEAR LEUKOCYTES.. indometacin : A member of the class of indole-3-acetic acids that is indole-3-acetic acid in which the indole ring is substituted at positions 1, 2 and 5 by p-chlorobenzoyl, methyl, and methoxy groups, respectively. A non-steroidal anti-inflammatory drug, it is used in the treatment of musculoskeletal and joint disorders including osteoarthritis, rheumatoid arthritis, gout, bursitis and tendinitis. | 2.44 | 2 | 0 | aromatic ether;
indole-3-acetic acids;
monochlorobenzenes;
N-acylindole | analgesic;
drug metabolite;
EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor;
environmental contaminant;
gout suppressant;
non-steroidal anti-inflammatory drug;
xenobiotic metabolite;
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. | 2.44 | 2 | 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 |
metronidazole
Metronidazole: A nitroimidazole used to treat AMEBIASIS; VAGINITIS; TRICHOMONAS INFECTIONS; GIARDIASIS; ANAEROBIC BACTERIA; and TREPONEMAL INFECTIONS.. metronidazole : A member of the class of imidazoles substituted at C-1, -2 and -5 with 2-hydroxyethyl, nitro and methyl groups respectively. It has activity against anaerobic bacteria and protozoa, and has a radiosensitising effect on hypoxic tumour cells. It may be given by mouth in tablets, or as the benzoate in an oral suspension. The hydrochloride salt can be used in intravenous infusions. Metronidazole is a prodrug and is selective for anaerobic bacteria due to their ability to intracellularly reduce the nitro group of metronidazole to give nitroso-containing intermediates. These can covalently bind to DNA, disrupting its helical structure, inducing DNA strand breaks and inhibiting bacterial nucleic acid synthesis, ultimately resulting in bacterial cell death. | 3.07 | 1 | 0 | C-nitro compound;
imidazoles;
primary alcohol | antiamoebic agent;
antibacterial drug;
antimicrobial agent;
antiparasitic agent;
antitrichomonal drug;
environmental contaminant;
prodrug;
radiosensitizing agent;
xenobiotic |
oxazepam
Oxazepam: A benzodiazepine used in the treatment of anxiety, alcohol withdrawal, and insomnia.. oxazepam : A 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a chloro group at position 7, a hydroxy group at position 3 and phenyl group at position 5. | 2.03 | 1 | 0 | 1,4-benzodiazepinone;
organochlorine compound | anxiolytic drug;
environmental contaminant;
xenobiotic |
4-chlorophenol
4-chlorophenol: used as a root canal irrigant. 4-chlorophenol : A monochlorophenol substituted at the pare position by a chlorine atom. | 2.44 | 2 | 0 | monochlorophenol | |
perphenazine
Perphenazine: An antipsychotic phenothiazine derivative with actions and uses similar to those of CHLORPROMAZINE.. perphenazine : A phenothiazine derivative in which the phenothiazine tricycle carries a chloro substituent at the 2-position and a 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl group at N-10. | 2.03 | 1 | 0 | N-(2-hydroxyethyl)piperazine;
N-alkylpiperazine;
organochlorine compound;
phenothiazines | antiemetic;
dopaminergic antagonist;
phenothiazine antipsychotic drug |
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. | 2.44 | 2 | 0 | barbiturates | anticonvulsant;
drug allergen;
excitatory amino acid antagonist;
sedative |
4-phenylbutyric acid
4-phenylbutyric acid: RN refers to the parent cpd. 4-phenylbutyric acid : A monocarboxylic acid the structure of which is that of butyric acid substituted with a phenyl group at C-4. It is a histone deacetylase inhibitor that displays anticancer activity. It inhibits cell proliferation, invasion and migration and induces apoptosis in glioma cells. It also inhibits protein isoprenylation, depletes plasma glutamine, increases production of foetal haemoglobin through transcriptional activation of the gamma-globin gene and affects hPPARgamma activation. | 2.03 | 1 | 0 | monocarboxylic acid | antineoplastic agent;
apoptosis inducer;
EC 3.5.1.98 (histone deacetylase) inhibitor;
prodrug |
propranolol
Propranolol: A widely used non-cardioselective beta-adrenergic antagonist. Propranolol has been used for MYOCARDIAL INFARCTION; ARRHYTHMIA; ANGINA PECTORIS; HYPERTENSION; HYPERTHYROIDISM; MIGRAINE; PHEOCHROMOCYTOMA; and ANXIETY but adverse effects instigate replacement by newer drugs.. propranolol : A propanolamine that is propan-2-ol substituted by a propan-2-ylamino group at position 1 and a naphthalen-1-yloxy group at position 3. | 2.03 | 1 | 0 | naphthalenes;
propanolamine;
secondary amine | anti-arrhythmia drug;
antihypertensive agent;
anxiolytic drug;
beta-adrenergic antagonist;
environmental contaminant;
human blood serum metabolite;
vasodilator agent;
xenobiotic |
resorcinol
resorcinol: RN given refers to parent cpd; structure in Merck Index, 9th ed, #7951. resorcinol : A benzenediol that is benzene dihydroxylated at positions 1 and 3. | 2.44 | 2 | 0 | benzenediol;
phenolic donor;
resorcinols | erythropoietin inhibitor;
sensitiser |
sulfadiazine
Sulfadiazine: One of the short-acting SULFONAMIDES used in combination with PYRIMETHAMINE to treat toxoplasmosis in patients with acquired immunodeficiency syndrome and in newborns with congenital infections.. sulfadiazine : A sulfonamide consisting of pyrimidine with a 4-aminobenzenesulfonamido group at the 2-position.. diazine : The parent structure of the diazines. | 2.03 | 1 | 0 | pyrimidines;
substituted aniline;
sulfonamide antibiotic;
sulfonamide | antiinfective agent;
antimicrobial agent;
antiprotozoal drug;
coccidiostat;
drug allergen;
EC 1.1.1.153 [sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming)] inhibitor;
EC 2.5.1.15 (dihydropteroate synthase) inhibitor;
environmental contaminant;
xenobiotic |
sulfabenzamide
sulfabenzamide : A sulfonamide containing a benzamido substituent on nitrogen. An antibacterial/antimicrobial, it is often used in conjunction with sulfathiazole and sulfacetamide as a topical, intravaginal antibacterial preparation. | 2.03 | 1 | 0 | benzenes;
sulfonamide antibiotic;
sulfonamide | antibacterial drug;
antimicrobial drug |
sulfacetamide
Sulfacetamide: An anti-bacterial agent that is used topically to treat skin infections and orally for urinary tract infections.. sulfacetamide : A sulfonamide that is sulfanilamide acylated on the sulfonamide nitrogen. | 2.03 | 1 | 0 | N-sulfonylcarboxamide;
substituted aniline | antibacterial drug;
antiinfective agent;
antimicrobial agent;
EC 2.5.1.15 (dihydropteroate synthase) inhibitor |
sulfadimethoxine
Sulfadimethoxine: A sulfanilamide that is used as an anti-infective agent.. sulfadimethoxine : A sulfonamide consisting of pyrimidine having methoxy substituents at the 2- and 6-positions and a 4-aminobenzenesulfonamido group at the 4-position. | 2.03 | 1 | 0 | aromatic ether;
pyrimidines;
substituted aniline;
sulfonamide antibiotic;
sulfonamide | antiinfective agent;
antimicrobial agent;
drug allergen;
environmental contaminant;
xenobiotic |
sulfanilamide
[no description available] | 2.03 | 1 | 0 | substituted aniline;
sulfonamide antibiotic;
sulfonamide | antibacterial agent;
drug allergen;
EC 4.2.1.1 (carbonic anhydrase) inhibitor |
tolbutamide
Tolbutamide: A sulphonylurea hypoglycemic agent with actions and uses similar to those of CHLORPROPAMIDE. (From Martindale, The Extra Pharmacopoeia, 30th ed, p290). tolbutamide : An N-sulfonylurea that consists of 1-butylurea having a tosyl group attached at the 3-position. | 2.03 | 1 | 0 | N-sulfonylurea | human metabolite;
hypoglycemic agent;
insulin secretagogue;
potassium channel blocker |
trifluoperazine
[no description available] | 2.03 | 1 | 0 | N-alkylpiperazine;
N-methylpiperazine;
organofluorine compound;
phenothiazines | antiemetic;
calmodulin antagonist;
dopaminergic antagonist;
EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor;
EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor;
phenothiazine antipsychotic drug |
corticosterone
[no description available] | 2.44 | 2 | 0 | 11beta-hydroxy steroid;
20-oxo steroid;
21-hydroxy steroid;
3-oxo-Delta(4) steroid;
C21-steroid;
glucocorticoid;
primary alpha-hydroxy ketone | human metabolite;
mouse metabolite |
prednisone
Prednisone: A synthetic anti-inflammatory glucocorticoid derived from CORTISONE. It is biologically inert and converted to PREDNISOLONE in the liver.. prednisone : A synthetic glucocorticoid drug that is particularly effective as an immunosuppressant, and affects virtually all of the immune system. Prednisone is a prodrug that is converted by the liver into prednisolone (a beta-hydroxy group instead of the oxo group at position 11), which is the active drug and also a steroid. | 2.03 | 1 | 0 | 11-oxo steroid;
17alpha-hydroxy steroid;
20-oxo steroid;
21-hydroxy steroid;
3-oxo-Delta(1),Delta(4)-steroid;
C21-steroid;
glucocorticoid;
primary alpha-hydroxy ketone;
tertiary alpha-hydroxy ketone | adrenergic agent;
anti-inflammatory drug;
antineoplastic agent;
immunosuppressive agent;
prodrug |
diethylnitrosamine
Diethylnitrosamine: A nitrosamine derivative with alkylating, carcinogenic, and mutagenic properties.. N-nitrosodiethylamine : A nitrosamine that is N-ethylethanamine substituted by a nitroso group at the N-atom. | 1.96 | 1 | 0 | nitrosamine | carcinogenic agent;
hepatotoxic agent;
mutagen |
bromodeoxyuridine
Bromodeoxyuridine: A nucleoside that substitutes for thymidine in DNA and thus acts as an antimetabolite. It causes breaks in chromosomes and has been proposed as an antiviral and antineoplastic agent. It has been given orphan drug status for use in the treatment of primary brain tumors. | 1.99 | 1 | 0 | pyrimidine 2'-deoxyribonucleoside | antimetabolite;
antineoplastic agent |
niridazole
Niridazole: An antischistosomal agent that has become obsolete. | 3.07 | 1 | 0 | 1,3-thiazoles;
C-nitro compound | |
dinitrofluorobenzene
Dinitrofluorobenzene: Irritants and reagents for labeling terminal amino acid groups.. 1-fluoro-2,4-dinitrobenzene : The organofluorine compound that is benzene with a fluoro substituent at the 1-position and two nitro substituents in the 2- and 4-positions. | 3.07 | 1 | 0 | C-nitro compound;
organofluorine compound | agrochemical;
allergen;
chromatographic reagent;
EC 2.7.3.2 (creatine kinase) inhibitor;
protein-sequencing agent;
spectrophotometric reagent |
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 | 1 | 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 |
1-nitronaphthalene
1-nitronaphthalene: RN given refers to cpd with locant for nitro moiety in 1 position. 1-nitronaphthalene : A mononitronaphthalene substituted by a nitro group at position 1.. mononitronaphthalene : A nitronaphthalene carrying a single nitro group at unspecified position.. nitronaphthalene : A nitroarene that is naphthalene substituted by at least one nitro group. | 3.07 | 1 | 0 | mononitronaphthalene | environmental contaminant;
mouse metabolite |
2,4,6-trichlorophenol
[no description available] | 2.03 | 1 | 0 | trichlorophenol | carcinogenic agent |
1-chloro-2-nitrobenzene
[no description available] | 3.5 | 2 | 0 | C-nitro compound;
monochlorobenzenes | |
2,5-dichloronitrobenzene
[no description available] | 3.07 | 1 | 0 | | |
thymol
Thymol: A phenol obtained from thyme oil or other volatile oils used as a stabilizer in pharmaceutical preparations, and as an antiseptic (antibacterial or antifungal) agent.. thymol : A phenol that is a natural monoterpene derivative of cymene. | 2.44 | 2 | 0 | monoterpenoid;
phenols | volatile oil component |
2-nitroanisole
2-nitroanisole : A member of the class of 2-nitroanisoles that is anisole in which one of the hydrogens ortho to the methoxy group is replaced by a nitro group. | 3.07 | 1 | 0 | 2-nitroanisoles | carcinogenic agent |
2-naphthylamine
2-Naphthylamine: A naphthalene derivative with carcinogenic action.. 2-naphthylamine : A naphthylamine carrying the amino group at position 2. | 2.03 | 1 | 0 | naphthylamine | carcinogenic agent |
n,n-diethylaniline
N,N-diethylaniline: a reagent and an intermediate in manufacturing of dyes | 2.03 | 1 | 0 | | |
benzidine
benzidine: RN given refers to parent cpd. benzidine : A member of the class of biphenyls that is 1,1'-biphenyl in which the hydrogen at the para-position of each phenyl group has been replaced by an amino group. | 2.03 | 1 | 0 | biphenyls;
substituted aniline | carcinogenic agent |
4-nitrobiphenyl
4-nitrobiphenyl: structure given in first source | 3.07 | 1 | 0 | biphenyls | |
methyl nicotinate
methyl nicotinate: erythema provoked is basis of a methylnicotinate test of anti-inflammatories | 2.44 | 2 | 0 | aromatic carboxylic acid;
pyridines | |
nicotinic acid benzyl ester
nicotinic acid benzyl ester: RN given refers to parent cpd; structure in Merck Index, 9th ed, #6344. benzyl nicotinate : A benzyl ester resulting from the formal condensation of the carboxy group of nicotinic acid with benzyl alcohol. It has been used as a rubefacient. | 2.44 | 2 | 0 | benzyl ester | vasodilator agent |
3,4-dimethylphenol
3,4-dimethylphenol: RN given refers to parent cpd. 3,4-xylenol : A member of the class of phenols that is phenol substituted by methyl groups at positions 3 and 4. | 2.03 | 1 | 0 | phenols | |
2,5-diaminotoluene
2,5-diaminotoluene: RN given refers to parent cpd. 2-methyl-1,4-phenylenediamine : A diamine in which the two amino groups are substituted into toluene at the 2- and 5-positions. | 2.4 | 2 | 0 | diamine | allergen |
2,4-diaminotoluene
2,4-diaminotoluene: RN given refers to unlabeled parent cpd; structure. 2,4-diaminotoluene : An aminotoluene that is para-toluidine with an additional amino group at position 2. | 2.37 | 2 | 0 | aminotoluene | metabolite |
4-chloro-1,2-diaminobenzene
4-chloro-1,2-diaminobenzene: RN given refers to parent cpd | 1.99 | 1 | 0 | monochlorobenzenes | |
2,4-dinitroaniline
2,4-dinitroaniline : A nitroaniline consisting of an aniline core having two nitro substituents located at the 2- and 4-positions. | 3.07 | 1 | 0 | nitroaniline | |
nitrobenzene
nitrobenzene : A nitroarene consisting of benzene carrying a single nitro substituent. An industrial chemical used widely in the production of aniline. | 3.47 | 2 | 0 | nitroarene;
nitrobenzenes | |
1,2-dichloro-4-nitrobenzene
[no description available] | 3.07 | 1 | 0 | | |
3-dinitrobenzene
dinitrobenzene : Any member of the class of nitrobenzenes that consists of a benzene ring substituted by two nitro groups. A closed class.. 1,3-dinitrobenzene : A dinitrobenzene that is benzene disubstituted at positions 1 and 3 with nitro groups. | 3.07 | 1 | 0 | dinitrobenzene | neurotoxin |
4-chloronitrobenzene
[no description available] | 3.07 | 1 | 0 | C-nitro compound | |
4-nitroaniline
[no description available] | 1.96 | 1 | 0 | nitroaniline | bacterial xenobiotic metabolite |
4-nitroanisole
4-nitroanisole: dye intermediate; organic synthesis; structure. 4-nitroanisole : A member of the class of 4-nitroanisoles that is anisole in which one the hydrogen meta to the methoxy group is replaced by a nitro group. | 3.07 | 1 | 0 | 4-nitroanisoles | |
4-nitroacetophenone
4-nitroacetophenone : A member of the class of acetophenones that is acetophenone substituted at the para-position by a nitro group. | 3.07 | 1 | 0 | acetophenones;
C-nitro compound | |
1,4-dinitrobenzene
1,4-dinitrobenzene : A dinitrobenzene carrying nitro groups at positions 1 and 4. | 3.07 | 1 | 0 | dinitrobenzene | |
4-bromophenol
4-bromophenol : A bromophenol containing only hydroxy and bromo substituents that are para to one another. | 2.44 | 2 | 0 | bromophenol | human urinary metabolite;
human xenobiotic metabolite;
marine metabolite;
mouse metabolite;
persistent organic pollutant;
rat metabolite |
4-phenylenediamine
4-phenylenediamine: agent hair dye responsible for contact dermatitis; RN given refers to parent cpd. 1,4-phenylenediamine : A phenylenediamine in which the amino functions are at positions 1 and 4 of the benzene nucleus. | 2.4 | 2 | 0 | phenylenediamine | allergen;
dye;
hapten;
reagent |
2,4-dinitroanisole
2,4-dinitroanisole : A member of the class of dinitroanisoles that is 2-nitroanisole in which the hydrogen para to the methoxy group is replaced by a second nitro group. | 3.07 | 1 | 0 | dinitroanisoles | explosive |
isoquinoline
[no description available] | 2.44 | 2 | 0 | azaarene;
isoquinolines;
mancude organic heterobicyclic parent;
ortho-fused heteroarene | |
2,4,7-trinitrofluorenone
2,4,7-trinitrofluorenone: structure | 3.07 | 1 | 0 | | |
2-naphthol
2-naphthol: RN given refers to parent cpd. 2-naphthol : A naphthol carrying a hydroxy group at position 2.. naphthols : Any hydroxynaphthalene derivative that has a single hydroxy substituent. | 2.44 | 2 | 0 | naphthol | antinematodal drug;
genotoxin;
human urinary metabolite;
human xenobiotic metabolite;
mouse metabolite;
radical scavenger |
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. | 2.03 | 1 | 0 | acridines;
mancude organic heterotricyclic parent;
polycyclic heteroarene | genotoxin |
ephedrine
Ephedrine: A phenethylamine found in EPHEDRA SINICA. PSEUDOEPHEDRINE is an isomer. It is an alpha- and beta-adrenergic agonist that may also enhance release of norepinephrine. It has been used for asthma, heart failure, rhinitis, and urinary incontinence, and for its central nervous system stimulatory effects in the treatment of narcolepsy and depression. It has become less extensively used with the advent of more selective agonists.. (-)-ephedrine : A phenethylamine alkaloid that is 2-phenylethanamine substituted by a methyl group at the amino nitrogen and a methyl and a hydroxy group at position 2 and 1 respectively. | 2.44 | 2 | 0 | phenethylamine alkaloid;
phenylethanolamines | bacterial metabolite;
environmental contaminant;
nasal decongestant;
plant metabolite;
sympathomimetic agent;
vasoconstrictor agent;
xenobiotic |
betamethasone
Betamethasone: A glucocorticoid given orally, parenterally, by local injection, by inhalation, or applied topically in the management of various disorders in which corticosteroids are indicated. Its lack of mineralocorticoid properties makes betamethasone particularly suitable for treating cerebral edema and congenital adrenal hyperplasia. (From Martindale, The Extra Pharmacopoeia, 30th ed, p724) | 2.03 | 1 | 0 | 11beta-hydroxy steroid;
17alpha-hydroxy steroid;
20-oxo steroid;
21-hydroxy steroid;
3-oxo-Delta(1),Delta(4)-steroid;
fluorinated steroid;
glucocorticoid;
primary alpha-hydroxy ketone;
tertiary alpha-hydroxy ketone | anti-asthmatic agent;
anti-inflammatory drug;
immunosuppressive agent |
3,4-toluenediamine
3,4-toluenediamine: structure | 1.96 | 1 | 0 | | |
1,2-dinitrobenzene
[no description available] | 3.07 | 1 | 0 | dinitrobenzene | |
sulfanilylurea
sulfanilylurea: antimicrobial agent; structure | 2.03 | 1 | 0 | benzenes;
sulfonamide | |
2-nitrobenzaldehyde
2-nitrobenzaldehyde: structure given in first source. 2-nitrobenzaldehyde : Benzaldehyde substituted at the ortho-position with a nitro group. | 3.07 | 1 | 0 | benzaldehydes;
C-nitro compound | |
2-nitronaphthalene
2-nitronaphthalene : A mononitronaphthalene carrying a nitro group at position 2. | 3.07 | 1 | 0 | mononitronaphthalene | |
9-nitroanthracene
9-nitroanthracene: RN given refers to cpd with locant for nitro moiety in 5 position | 3.07 | 1 | 0 | anthracenes | |
5-nitroacenaphthene
[no description available] | 3.07 | 1 | 0 | nitronaphthalene | |
erythropoietin
1,5-dinitronaphthalene: structure in first source. 1,5-dinitronaphthalene : A dinitronaphthalene carrying nitro groups at positions 1 and 5. | 3.07 | 1 | 0 | dinitronaphthalene | genotoxin |
1,3-dinitronaphthalene
1,3-dinitronaphthalene: structure given in first source | 3.07 | 1 | 0 | dinitronaphthalene | |
5-nitroquinoline
[no description available] | 3.07 | 1 | 0 | | |
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. | 3.07 | 1 | 0 | nitroarene | carcinogenic agent;
mutagen |
2,4-dichloro-1-nitrobenzene
[no description available] | 3.07 | 1 | 0 | | |
4-methoxy-3-phenylenediamine
4-methoxy-3-phenylenediamine: RN given refers to parent cpd | 1.96 | 1 | 0 | methoxybenzenes | |
5-nitro-2-furaldehyde
[no description available] | 3.07 | 1 | 0 | C-nitro compound;
furans | |
2-nitropyrene
[no description available] | 3.07 | 1 | 0 | pyrenes | |
3-nitrofluoranthene
3-nitrofluoranthene: environmental carcinogen from diesel exhaust | 3.07 | 1 | 0 | nitronaphthalene | |
n-nitrosodiethanolamine
[no description available] | 1.96 | 1 | 0 | nitroso compound | |
2-amino-7-nitrofluorene
2-amino-7-nitrofluorene: structure in first source | 3.07 | 1 | 0 | | |
2-bromo-4,6-dinitroaniline
2-bromo-4,6-dinitroaniline: used in synthesis of commercially significant monoazo dyes | 3.07 | 1 | 0 | | |
5-phenylvaleric acid
5-phenylvaleric acid: from Polygonum salicifolium. 5-phenylpentanoic acid : A monocarboxylic acid that is valeric acid substituted by a phenyl group at the delta-position. | 2.03 | 1 | 0 | benzenes;
monocarboxylic acid | |
5-nitroindazole
[no description available] | 3.07 | 1 | 0 | | |
2,7-dinitrofluorene
[no description available] | 3.07 | 1 | 0 | | |
1-nitropyrene
[no description available] | 3.07 | 1 | 0 | nitroarene | carcinogenic agent |
nsc 520594
[no description available] | 3.07 | 1 | 0 | | |
2-hydroxy-7-nitrofluorene
2-hydroxy-7-nitrofluorene: structure in first source | 3.07 | 1 | 0 | | |
6-nitrochrysene
6-nitrochrysene: RN given refers to cpd with locant for nitro group in position 6 | 3.07 | 1 | 0 | carbopolycyclic compound | |
6-nitroindazole
[no description available] | 3.07 | 1 | 0 | | |
2-nitrofluoranthene
[no description available] | 3.07 | 1 | 0 | | |
7-nitrobenzanthracene
[no description available] | 3.07 | 1 | 0 | phenanthrenes | |
3,9-dinitrofluoranthene
[no description available] | 3.07 | 1 | 0 | nitronaphthalene | |
4-ethylphenol
4-ethylphenol: RN given refers to parent cpd. 4-ethylphenol : A member of the class of phenols carrying an ethyl substituent at position 4. | 2.44 | 2 | 0 | phenols | fungal xenobiotic metabolite |
1,4-dioxane
1,4-dioxane: dehydrating agent; polar solvent miscible both with water & most organic solvents. dioxane : Any member of the class of dioxanes that is a cyclohexane in which two carbon atoms are replaced by oxygen atoms.. 1,4-dioxane : A dioxane with oxygen atoms at positions 1 and 4. | 1.96 | 1 | 0 | dioxane;
volatile organic compound | carcinogenic agent;
metabolite;
NMR chemical shift reference compound;
non-polar solvent |
triamcinolone
Triamcinolone: A glucocorticoid given, as the free alcohol or in esterified form, orally, intramuscularly, by local injection, by inhalation, or applied topically in the management of various disorders in which corticosteroids are indicated. (From Martindale, The Extra Pharmacopoeia, 30th ed, p739). triamcinolone : A C21-steroid hormone that is 1,4-pregnadiene-3,20-dione carrying four hydroxy substituents at positions 11beta, 16alpha, 17alpha and 21 as well as a fluoro substituent at position 9. Used in the form of its 16,17-acetonide to treat various skin infections. | 2.03 | 1 | 0 | 11beta-hydroxy steroid;
16alpha-hydroxy steroid;
17alpha-hydroxy steroid;
20-oxo steroid;
21-hydroxy steroid;
3-oxo-Delta(4) steroid;
C21-steroid hormone;
fluorinated steroid;
glucocorticoid;
primary alpha-hydroxy ketone;
tertiary alpha-hydroxy ketone | anti-allergic agent;
anti-inflammatory drug |
sodium azide
Sodium Azide: A cytochrome oxidase inhibitor which is a nitridizing agent and an inhibitor of terminal oxidation. (From Merck Index, 12th ed). sodium azide : The sodium salt of hydrogen azide (hydrazoic acid). | 2.38 | 2 | 0 | inorganic sodium salt | antibacterial agent;
explosive;
mitochondrial respiratory-chain inhibitor;
mutagen |
azides
Azides: Organic or inorganic compounds that contain the -N3 group.. azide : Any nitrogen molecular entity containing the group -N3. | 2.38 | 2 | 0 | pseudohalide anion | mitochondrial respiratory-chain inhibitor |
2,7-dinitrofluorenone
2,7-dinitrofluorenone: structure given in first source | 3.07 | 1 | 0 | | |
1,6-dinitropyrene
[no description available] | 3.07 | 1 | 0 | pyrenes | |
1,8-dinitropyrene
[no description available] | 3.07 | 1 | 0 | pyrenes | |
6-nitrobenzo(a)pyrene
[no description available] | 3.07 | 1 | 0 | ortho- and peri-fused polycyclic arene | |
1-nitrobenzo(a)pyrene
[no description available] | 3.07 | 1 | 0 | | |
3-nitrobenzo(a)pyrene
[no description available] | 3.07 | 1 | 0 | | |
1,3-dinitropyrene
[no description available] | 3.07 | 1 | 0 | pyrenes | |
3,7-dinitrofluoranthene
[no description available] | 3.07 | 1 | 0 | nitronaphthalene | |
4-nitropyrene
[no description available] | 3.07 | 1 | 0 | pyrenes | |
3-nitroperylene
3-nitroperylene: RN given refers to cpd with nitro group in position 3 | 3.07 | 1 | 0 | phenanthrenes | |
1-nitro-2,4-difluorobenzene
1-nitro-2,4-difluorobenzene: standard antigen; structure | 3.07 | 1 | 0 | | |
5-nitroisoquinoline
[no description available] | 3.07 | 1 | 0 | | |
9-nitrophenanthrene
9-nitrophenanthrene: RN given refers to parent cpd; | 3.07 | 1 | 0 | | |
5-nitro-1,10-phenanthroline
5-nitro-1,10-phenanthroline: structure in first source | 3.07 | 1 | 0 | | |
1-fluoro-2-nitrobenzene
1-fluoro-2-nitrobenzene: structure given in first source | 3.07 | 1 | 0 | | |
nicotine
(S)-nicotine : A 3-(1-methylpyrrolidin-2-yl)pyridine in which the chiral centre has S-configuration. The naturally occurring and most active enantiomer of nicotine, isolated from Nicotiana tabacum. | 2.44 | 2 | 0 | 3-(1-methylpyrrolidin-2-yl)pyridine | anxiolytic drug;
biomarker;
immunomodulator;
mitogen;
neurotoxin;
nicotinic acetylcholine receptor agonist;
peripheral nervous system drug;
phytogenic insecticide;
plant metabolite;
psychotropic drug;
teratogenic agent;
xenobiotic |
4-n-butylaminobenzoic acid
4-n-butylaminobenzoic acid: degradation product of tetracaine. 4-(butylamino)benzoic acid : 4-Aminobenzoic acid in which one of the hydrogens attached to the nitrogen is substituted by a butyl group. | 2.03 | 1 | 0 | aromatic amino acid | |
2-nitrobenzimidazole
2-nitrobenzimidazole: RN given refers to parent cpd | 3.07 | 1 | 0 | | |
fusidic acid
terephthalylidene dicamphor sulfonic acid: structure given in first source; abreviated as TDSA; FDA approved 2006 as component of Anthelios SX along with avobenzone and octocrylene | 2.04 | 1 | 0 | monoterpenoid | |
naproxen
Naproxen: An anti-inflammatory agent with analgesic and antipyretic properties. Both the acid and its sodium salt are used in the treatment of rheumatoid arthritis and other rheumatic or musculoskeletal disorders, dysmenorrhea, and acute gout.. naproxen : A methoxynaphthalene that is 2-methoxynaphthalene substituted by a carboxy ethyl group at position 6. Naproxen is a non-steroidal anti-inflammatory drug commonly used for the reduction of pain, fever, inflammation and stiffness caused by conditions such as osteoarthritis, kidney stones, rheumatoid arthritis, psoriatic arthritis, gout, ankylosing spondylitis, menstrual cramps, tendinitis, bursitis, and for the treatment of primary dysmenorrhea. It works by inhibiting both the COX-1 and COX-2 enzymes. | 2.44 | 2 | 0 | methoxynaphthalene;
monocarboxylic acid | antipyretic;
cyclooxygenase 1 inhibitor;
cyclooxygenase 2 inhibitor;
drug allergen;
environmental contaminant;
gout suppressant;
non-narcotic analgesic;
non-steroidal anti-inflammatory drug;
xenobiotic |
dienestrol
Dienestrol: A synthetic, non-steroidal estrogen structurally related to stilbestrol. It is used, usually as the cream, in the treatment of menopausal and postmenopausal symptoms.. dienestrol : An olefinic compound that is hexa-2,4-diene substituted by 4-hydroxyphenyl groups at positions 3 and 4 respectively. | 2.03 | 1 | 0 | | |
4-amino-2-nitrophenol
[no description available] | 1.96 | 1 | 0 | 2-nitrophenols | |
2-amino-4-nitrophenol
[no description available] | 2.44 | 2 | 0 | 4-nitrophenols | |
2,4-dinitrophenylhydrazine
2,4-dinitrophenylhydrazine: structure. 2,4-dinitrophenylhydrazine : A C-nitro compound that is phenylhydrazine substituted at the 2- and 4-positions by nitro groups. | 3.07 | 1 | 0 | C-nitro compound;
phenylhydrazines | reagent |
3-nitro-o-phenylenediamine
3-nitro-o-phenylenediamine: an aromatic amine and nitro compound | 2.4 | 2 | 0 | | |
5-Nitroisatin
[no description available] | 3.07 | 1 | 0 | indoles | anticoronaviral agent |
2-amino-5-nitrophenol
2-amino-5-nitrophenol: RN & structure given in first source | 3.07 | 1 | 0 | 3-nitrophenols | |
1,2-diamino-4-nitrobenzene
1,2-diamino-4-nitrobenzene: reagent for determination of selenium in milk with gas chromatograph. 4-nitro-1,2-phenylenediamine : The primary amino compound that is 1,2-phenylenediamine (o-phenylenediamine) substituted at the 4- (para-) position by a nitro group. | 3.78 | 3 | 0 | C-nitro compound;
primary amino compound | |
furazolidone
[no description available] | 3.07 | 1 | 0 | | |
nitrofurazone
Nitrofurazone: A topical anti-infective agent effective against gram-negative and gram-positive bacteria. It is used for superficial WOUNDS AND INJURIES and skin infections. Nitrofurazone has also been administered orally in the treatment of TRYPANOSOMIASIS.. nitrofurazone : A semicarbazone resulting from the formal condensation of semicarbazide with 5-nitrofuraldehyde. A broad spectrum antibacterial drug, although with little activity against Pseudomonas species, it is used as a local application for burns, ulcers, wounds and skin infections. | 3.07 | 1 | 0 | | |
nitrofurantoin
Nitrofurantoin: A urinary anti-infective agent effective against most gram-positive and gram-negative organisms. Although sulfonamides and antibiotics are usually the agents of choice for urinary tract infections, nitrofurantoin is widely used for prophylaxis and long-term suppression.. nitrofurantoin : An imidazolidine-2,4-dione that is hydantoin substituted at position 1 by a [(5-nitro-2-furyl)methylene]amino group. An antibiotic that damages bacterial DNA. | 3.07 | 1 | 0 | imidazolidine-2,4-dione;
nitrofuran antibiotic;
organonitrogen heterocyclic antibiotic;
organooxygen heterocyclic antibiotic | antibacterial drug;
antiinfective agent;
hepatotoxic agent |
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. | 1.98 | 1 | 0 | ascorbic acid;
vitamin C | coenzyme;
cofactor;
flour treatment agent;
food antioxidant;
food colour retention agent;
geroprotector;
plant metabolite;
skin lightening agent |
piroxicam
[no description available] | 2.44 | 2 | 0 | benzothiazine;
monocarboxylic acid amide;
pyridines | analgesic;
antirheumatic drug;
cyclooxygenase 1 inhibitor;
EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor;
non-steroidal anti-inflammatory drug |
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. | 2.03 | 1 | 0 | benzenes;
hydroxycoumarin;
methyl ketone | |
nitrophenols
Nitrophenols: PHENOLS carrying nitro group substituents. | 1.96 | 1 | 0 | | |