| Substance | Relationship Strength | Studies | Trials | Classes | Roles |
|---|
acetone
methyl ketone : A ketone of formula RC(=O)CH3 (R =/= H). | 6.94 | 1 | 0 | ketone body;
methyl ketone;
propanones;
volatile organic compound | EC 3.5.1.4 (amidase) inhibitor;
human metabolite;
polar aprotic solvent |
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. | 2.05 | 1 | 0 | sulfoxide;
volatile organic compound | alkylating agent;
antidote;
Escherichia coli metabolite;
geroprotector;
MRI contrast agent;
non-narcotic analgesic;
polar aprotic solvent;
radical scavenger |
carbonic acid
Carbonic Acid: Carbonic acid (H2C03). The hypothetical acid of carbon dioxide and water. It exists only in the form of its salts (carbonates), acid salts (hydrogen carbonates), amines (carbamic acid), and acid chlorides (carbonyl chloride). (From Grant & Hackh's Chemical Dictionary, 5th ed) | 1.93 | 1 | 0 | carbon oxoacid;
chalcocarbonic acid | mouse metabolite |
imidazole
imidazole: RN given refers to parent cpd. 1H-imidazole : An imidazole tautomer which has the migrating hydrogen at position 1. | 1.96 | 1 | 0 | imidazole | |
indole
[no description available] | 2.03 | 1 | 0 | indole;
polycyclic heteroarene | Escherichia coli metabolite |
niacin
Niacin: A water-soluble vitamin of the B complex occurring in various animal and plant tissues. It is required by the body for the formation of coenzymes NAD and NADP. It has PELLAGRA-curative, vasodilating, and antilipemic properties.. vitamin B3 : Any member of a group of vitamers that belong to the chemical structural class called pyridines that exhibit biological activity against vitamin B3 deficiency. Vitamin B3 deficiency causes a condition known as pellagra whose symptoms include depression, dermatitis and diarrhea. The vitamers include nicotinic acid and nicotinamide (and their ionized and salt forms).. nicotinic acid : A pyridinemonocarboxylic acid that is pyridine in which the hydrogen at position 3 is replaced by a carboxy group. | 2.36 | 2 | 0 | pyridine alkaloid;
pyridinemonocarboxylic acid;
vitamin B3 | antidote;
antilipemic drug;
EC 3.5.1.19 (nicotinamidase) inhibitor;
Escherichia coli metabolite;
human urinary metabolite;
metabolite;
mouse metabolite;
plant metabolite;
vasodilator agent |
pentachlorophenol
PENTA: structure given in first source | 7.07 | 1 | 0 | aromatic fungicide;
chlorophenol;
organochlorine pesticide;
pentachlorobenzenes | human xenobiotic metabolite |
pyrazole
1H-pyrazole : The 1H-tautomer of pyrazole. | 1.96 | 1 | 0 | pyrazole | |
pyridine
azine : An organonitrogen compound of general structure RCH=N-N=CHR or RR'C=N-N=CRR'. | 7.67 | 3 | 0 | azaarene;
mancude organic heteromonocyclic parent;
monocyclic heteroarene;
pyridines | environmental contaminant;
NMR chemical shift reference compound |
1-methylimidazole
1-methyl-1H-imidazole : A 1H-imidazole having a methyl substituent at the N-1 position. | 1.95 | 1 | 0 | imidazoles | |
n-(3-(aminomethyl)benzyl)acetamidine
N-(3-(aminomethyl)benzyl)acetamidine: structure in first source. N-[3-(aminomethyl)benzyl]acetamidine : An aralkylamine that is Nbenzylacetamidine substituted at position 3 on the benzene ring by an aminomethyl group. An inhibitor of nitric oxide synthase. | 2.11 | 1 | 0 | aralkylamine;
carboxamidine;
primary amino compound | angiogenesis inhibitor;
EC 1.14.13.39 (nitric oxide synthase) inhibitor;
geroprotector |
mercaptoethanol
Mercaptoethanol: A water-soluble thiol derived from hydrogen sulfide and ethanol. It is used as a reducing agent for disulfide bonds and to protect sulfhydryl groups from oxidation. | 2.17 | 1 | 0 | alkanethiol;
primary alcohol | geroprotector |
anabasine
[no description available] | 1.96 | 1 | 0 | piperidine alkaloid;
pyridine alkaloid | nicotinic acetylcholine receptor agonist;
plant metabolite;
teratogenic agent |
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. | 2.03 | 1 | 0 | cresol | Escherichia coli metabolite;
human metabolite;
uremic toxin |
mecamylamine
Mecamylamine: A nicotinic antagonist that is well absorbed from the gastrointestinal tract and crosses the blood-brain barrier. Mecamylamine has been used as a ganglionic blocker in treating hypertension, but, like most ganglionic blockers, is more often used now as a research tool. | 1.96 | 1 | 0 | primary aliphatic amine | |
carbachol
Carbachol: A slowly hydrolyzed CHOLINERGIC AGONIST that acts at both MUSCARINIC RECEPTORS and NICOTINIC RECEPTORS. | 1.96 | 1 | 0 | ammonium salt;
carbamate ester | cardiotonic drug;
miotic;
muscarinic agonist;
nicotinic acetylcholine receptor agonist;
non-narcotic analgesic |
tyrosine
Tyrosine: A non-essential amino acid. In animals it is synthesized from PHENYLALANINE. It is also the precursor of EPINEPHRINE; THYROID HORMONES; and melanin.. tyrosine : An alpha-amino acid that is phenylalanine bearing a hydroxy substituent at position 4 on the phenyl ring. | 2.11 | 1 | 0 | amino acid zwitterion;
erythrose 4-phosphate/phosphoenolpyruvate family amino acid;
L-alpha-amino acid;
proteinogenic amino acid;
tyrosine | EC 1.3.1.43 (arogenate dehydrogenase) inhibitor;
fundamental metabolite;
micronutrient;
nutraceutical |
propane
Propane: A three carbon alkane with the formula H3CCH2CH3. | 2.05 | 1 | 0 | alkane;
gas molecular entity | food propellant |
quinoline
[no description available] | 2.03 | 1 | 0 | azaarene;
mancude organic heterobicyclic parent;
ortho-fused heteroarene;
quinolines | |
2-methylquinoline
2-methylquinoline: RN given refers to parent cpd. methylquinoline : Any member of the class of quinolines carrying at least one methyl substituent.. quinaldine : A quinoline compound in which the quinoline skeleton is substituted at C-2 with a methyl group. | 2.05 | 1 | 0 | quinolines | |
benzotriazole
benzotriazole: inhibitor of atmospheric metal corrosion; also component of motion picture film & Neva brake fluid. benzotriazole : The simplest member of the class of benzotriazoles that consists of a benzene nucleus fused to a 1H-1,2,3-triazole ring. | 2.05 | 1 | 0 | benzotriazoles | environmental contaminant;
xenobiotic |
2-ethylpyridine
2-ethylpyridine: RN given refers to compound with locant | 2.39 | 2 | 0 | | |
2,6-lutidine
2,6-dimethylpyridine : A member of the class of methylpyridines that is pyridine carrying methyl substituents at positions 2 and 6. | 1.96 | 1 | 0 | methylpyridines | |
3-methylpyridine
3-methylpyridine : A methylpyridine that is pyridine substituted by a methyl group at position 3. | 2.64 | 3 | 0 | methylpyridine | |
4-methylmorpholine
[no description available] | 1.95 | 1 | 0 | | |
2-methylpiperidine
2-methylpiperidine: RN given refers to parent cpd without isomeric designation; structure given in first source | 1.96 | 1 | 0 | piperidines | |
2-picoline
2-picoline: structure in first source. 2-methylpyridine : A methylpyridine carrying a methyl substituent at position 2. | 2.89 | 4 | 0 | methylpyridine | |
pyrroles
1H-pyrrole : A tautomer of pyrrole that has the double bonds at positions 2 and 4.. pyrrole : A five-membered monocyclic heteroarene comprising one NH and four CH units which forms the parent compound of the pyrrole group of compounds. Its five-membered ring structure has three tautomers. A 'closed class'.. azole : Any monocyclic heteroarene consisting of a five-membered ring containing nitrogen. Azoles can also contain one or more other non-carbon atoms, such as nitrogen, sulfur or oxygen. | 1.96 | 1 | 0 | pyrrole;
secondary amine | |
furan
furan : A monocyclic heteroarene with a structure consisting of a 5-membered ring containing four carbons and one oxygen, with formula C4H4O. It is a toxic, flammable, low-boiling (31degreeC) colourless liquid. | 6.93 | 1 | 0 | furans;
mancude organic heteromonocyclic parent;
monocyclic heteroarene | carcinogenic agent;
hepatotoxic agent;
Maillard reaction product |
thiophenes
Thiophenes: A monocyclic heteroarene furan in which the oxygen atom is replaced by a sulfur.. thiophenes : Compounds containing at least one thiophene ring. | 2.71 | 3 | 0 | mancude organic heteromonocyclic parent;
monocyclic heteroarene;
thiophenes;
volatile organic compound | non-polar solvent |
piperidine
[no description available] | 2.36 | 2 | 0 | azacycloalkane;
piperidines;
saturated organic heteromonocyclic parent;
secondary amine | base;
catalyst;
human metabolite;
non-polar solvent;
plant metabolite;
protic solvent;
reagent |
n-methylpyrrolidine
N-methylpyrrolidine: RN given refers to parent cpd | 1.96 | 1 | 0 | | |
2-hydroxypyridine
hydroxypyridine : Any member of the class of pyridines with at least one hydroxy substituent.. pyridin-2-ol : A monohydroxypyridine that is pyridine substituted by a hydroxy group at position 2. | 1.96 | 1 | 0 | monohydroxypyridine | plant metabolite |
cyclopentane
Cyclopentanes: A group of alicyclic hydrocarbons with the general formula R-C5H9.. cyclopentanes : Cyclopentane and its derivatives formed by substitution. | 2.06 | 1 | 0 | cycloalkane;
cyclopentanes;
volatile organic compound | non-polar solvent |
thiazoles
[no description available] | 1.96 | 1 | 0 | 1,3-thiazoles;
mancude organic heteromonocyclic parent;
monocyclic heteroarene | |
1,2,4-triazole
1,2,4-triazole: RN given refers to 1H-1,2,4-triazole | 1.96 | 1 | 0 | 1,2,4-triazole | |
pyridazine
pyridazine: structure given in first source | 1.96 | 1 | 0 | diazine;
pyridazines | |
pyrimidine
pyrimidine : The parent compound of the pyrimidines; a diazine having the two nitrogens at the 1- and 3-positions. | 1.96 | 1 | 0 | diazine;
pyrimidines | Daphnia magna metabolite |
pyrazines
Pyrazines: A heterocyclic aromatic organic compound with the chemical formula C4H4N2.. pyrazine : A diazine that is benzene in which the carbon atoms at positions 1 and 4 have been replaced by nitrogen atoms. | 2.39 | 2 | 0 | diazine;
pyrazines | Daphnia magna metabolite |
coniine
coniine: alkaloid isolated from Conium maculatum L.; properties as an analgesics, antineuralgic, & teratogen; RN given refers to parent cpd without isomeric designation; structure | 1.96 | 1 | 0 | | |
3-aminopyridine
[no description available] | 1.96 | 1 | 0 | | |
4-methylquinoline
4-methylquinoline: structure given in first source; RN given refers to parent cpd. 4-methylquinoline : A methylquinoline carrying a methyl substituent at position 4. | 2.04 | 1 | 0 | methylquinoline | mutagen |
alpha-aminopyridine
alpha-aminopyridine: RN given refers to parent cpd; structure in Merck Index, 9th ed, #485. aminopyridine : Compounds containing a pyridine skeleton substituted by one or more amine groups. | 1.96 | 1 | 0 | | |
3-ethylpyridine
3-ethylpyridine: structure given in Merck | 2.39 | 2 | 0 | pyridines | |
n-methylpiperidine
N-methylpiperidine: RN given refers to parent cpd | 1.96 | 1 | 0 | | |
dodecylamine
dodecylamine: RN given refers to parent cpd | 1.95 | 1 | 0 | primary aliphatic amine | |
4-phenylpyridine
[no description available] | 2.05 | 1 | 0 | phenylpyridine | |
n-hydroxypiperidine
[no description available] | 1.96 | 1 | 0 | | |
ruthenium
Ruthenium: A hard, brittle, grayish-white rare earth metal with an atomic symbol Ru, atomic number 44, and atomic weight 101.07. It is used as a catalyst and hardener for PLATINUM and PALLADIUM. | 7.13 | 1 | 0 | iron group element atom;
platinum group metal 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. | 7.06 | 1 | 0 | chromium group element atom;
metal allergen | micronutrient |
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. | 2.03 | 1 | 0 | phenols | fungal xenobiotic metabolite |
pyrrolidine
[no description available] | 1.96 | 1 | 0 | azacycloalkane;
pyrrolidines;
saturated organic heteromonocyclic parent | |
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. | 2.05 | 1 | 0 | 1,2,3-triazole | |
n-dodecylmorpholine
N-dodecylmorpholine: RN given refers to parent cpd | 1.95 | 1 | 0 | | |
1-dodecylimidazole
[no description available] | 1.95 | 1 | 0 | | |
3-methylpiperidine
3-methylpiperidine: structure in first source | 1.96 | 1 | 0 | | |
1,3-bis(diphenylphosphino)propane
1,3-bis(diphenylphosphino)propane: structure in first source | 2.05 | 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. | 1.96 | 1 | 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 |
thiophene a
thiophene A: RN not in Chemline 4/87; RN from Chem Abstracts Index Guide 1986; structure given in first source | 2.13 | 1 | 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. | 1.94 | 1 | 0 | cobalt group element atom;
metal allergen | micronutrient |
vitamin b 6
Vitamin B 6: VITAMIN B 6 refers to several PICOLINES (especially PYRIDOXINE; PYRIDOXAL; & PYRIDOXAMINE) that are efficiently converted by the body to PYRIDOXAL PHOSPHATE which is a coenzyme for synthesis of amino acids, neurotransmitters (serotonin, norepinephrine), sphingolipids, and aminolevulinic acid. During transamination of amino acids, pyridoxal phosphate is transiently converted into PYRIDOXAMINE phosphate. Although pyridoxine and Vitamin B 6 are still frequently used as synonyms, especially by medical researchers, this practice is erroneous and sometimes misleading (EE Snell; Ann NY Acad Sci, vol 585 pg 1, 1990). Most of vitamin B6 is eventually degraded to PYRIDOXIC ACID and excreted in the urine. | 1.93 | 1 | 0 | | |
fulvene
fulvene: structure. fulvene : An organic cyclic compound that consists of cyclopentadiene bearing a methylene substituent. The parent of the class of fulvenes. | 2.06 | 1 | 0 | fulvenes | |
atropine
tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate : A tropane alkaloid that is (1R,5)-8-methyl-8-azabicyclo[3.2.1]octane substituted by a (3-hydroxy-2-phenylpropanoyl)oxy group at position 3. | 1.96 | 1 | 0 | | |
3-nitrotyrosine
3-nitrotyrosine: RN given refers to parent cpd without isomeric designation. 3-nitrotyrosine : A nitrotyrosine comprising tyrosine having a nitro group at the 3-position on the phenyl ring. | 2.11 | 1 | 0 | 2-nitrophenols;
C-nitro compound;
nitrotyrosine;
non-proteinogenic alpha-amino acid | |
alpha-cyclodextrin
alpha-cyclodextrin : A cycloamylose composed of six alpha-(1->4) linked D-glucopyranose units. | 2.02 | 1 | 0 | cyclodextrin | |
lobeline
[no description available] | 1.96 | 1 | 0 | | |
thiourea
Thiourea: A photographic fixative used also in the manufacture of resins. According to the Fourth Annual Report on Carcinogens (NTP 85-002, 1985), this substance may reasonably be anticipated to be a carcinogen (Merck Index, 9th ed). Many of its derivatives are ANTITHYROID AGENTS and/or FREE RADICAL SCAVENGERS.. thiourea : The simplest member of the thiourea class, consisting of urea with the oxygen atom substituted by sulfur. | 2.17 | 1 | 0 | one-carbon compound;
thioureas;
ureas | antioxidant;
chromophore |
isophthalate
isophthalate: RN given refers to parent cpd | 2.02 | 1 | 0 | dicarboxylic acid dianion | |