| Substance | Relationship Strength | Studies | Trials | Classes | Roles |
|---|
acetic acid
Acetic Acid: Product of the oxidation of ethanol and of the destructive distillation of wood. It is used locally, occasionally internally, as a counterirritant and also as a reagent. (Stedman, 26th ed). acetic acid : A simple monocarboxylic acid containing two carbons. | 2 | 1 | 0 | monocarboxylic acid | antimicrobial food preservative;
Daphnia magna metabolite;
food acidity regulator;
protic solvent |
acetone
methyl ketone : A ketone of formula RC(=O)CH3 (R =/= H). | 2.15 | 1 | 0 | ketone body;
methyl ketone;
propanones;
volatile organic compound | EC 3.5.1.4 (amidase) inhibitor;
human metabolite;
polar aprotic solvent |
adenine
[no description available] | 2 | 1 | 0 | 6-aminopurines;
purine nucleobase | Daphnia magna metabolite;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite |
benzyl alcohol
Benzyl Alcohol: A colorless liquid with a sharp burning taste and slight odor. It is used as a local anesthetic and to reduce pain associated with LIDOCAINE injection. Also, it is used in the manufacture of other benzyl compounds, as a pharmaceutic aid, and in perfumery and flavoring.. hydroxytoluene : Any member of the class of toluenes carrying one or more hydroxy substituents.. benzyl alcohol : An aromatic alcohol that consists of benzene bearing a single hydroxymethyl substituent.. aromatic alcohol : Any alcohol in which the alcoholic hydroxy group is attached to a carbon which is itself bonded to an aromatic ring.. aromatic primary alcohol : Any primary alcohol in which the alcoholic hydroxy group is attached to a carbon which is itself bonded to an aromatic ring. | 2.03 | 1 | 0 | benzyl alcohols | antioxidant;
fragrance;
metabolite;
solvent |
bromide
Bromides: Salts of hydrobromic acid, HBr, with the bromine atom in the 1- oxidation state. (From McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed) | 2.95 | 4 | 0 | halide anion;
monoatomic bromine | |
hydrobromic acid
Hydrobromic Acid: Hydrobromic acid (HBr). A solution of hydrogen bromide gas in water.. hydrobromide : Salts formally resulting from the reaction of hydrobromic acid with an organic base.. hydrogen bromide : A diatomic molecule containing covalently bonded hydrogen and bromine atoms. | 2.05 | 1 | 0 | gas molecular entity;
hydrogen halide;
mononuclear parent hydride | mouse metabolite |
glycine
[no description available] | 2.01 | 1 | 0 | alpha-amino acid;
amino acid zwitterion;
proteinogenic amino acid;
serine family amino acid | EC 2.1.2.1 (glycine hydroxymethyltransferase) inhibitor;
fundamental metabolite;
hepatoprotective agent;
micronutrient;
neurotransmitter;
NMDA receptor agonist;
nutraceutical |
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 |
indole
[no description available] | 2.03 | 1 | 0 | indole;
polycyclic heteroarene | Escherichia coli metabolite |
nickel
Nickel: A trace element with the atomic symbol Ni, atomic number 28, and atomic weight 58.69. It is a cofactor of the enzyme UREASE.. nickel ion : A nickel atom having a net electric charge.. nickel atom : Chemical element (nickel group element atom) with atomic number 28. | 3.49 | 7 | 0 | metal allergen;
nickel group element atom | epitope;
micronutrient |
pyridine
azine : An organonitrogen compound of general structure RCH=N-N=CHR or RR'C=N-N=CRR'. | 2.46 | 2 | 0 | azaarene;
mancude organic heteromonocyclic parent;
monocyclic heteroarene;
pyridines | environmental contaminant;
NMR chemical shift reference compound |
toluene
methylbenzene : Any alkylbenzene that is benzene substituted with one or more methyl groups. | 2.07 | 1 | 0 | methylbenzene;
toluenes;
volatile organic compound | cholinergic antagonist;
fuel additive;
neurotoxin;
non-polar solvent |
uracil
2,4-dihydroxypyrimidine: a urinary biomarker for bipolar disorder | 2.31 | 1 | 0 | pyrimidine nucleobase;
pyrimidone | allergen;
Daphnia magna metabolite;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
prodrug;
Saccharomyces cerevisiae metabolite |
menthol
Menthol: A monoterpene cyclohexanol produced from mint oils. | 3.15 | 1 | 0 | p-menthane monoterpenoid;
secondary alcohol | volatile oil component |
4-aminopyridine
[no description available] | 2.07 | 1 | 0 | aminopyridine;
aromatic amine | avicide;
orphan drug;
potassium channel blocker |
bay-k-8644
3-Pyridinecarboxylic acid, 1,4-dihydro-2,6-dimethyl-5-nitro-4-(2-(trifluoromethyl)phenyl)-, Methyl ester: A dihydropyridine derivative, which, in contrast to NIFEDIPINE, functions as a calcium channel agonist. The compound facilitates Ca2+ influx through partially activated voltage-dependent Ca2+ channels, thereby causing vasoconstrictor and positive inotropic effects. It is used primarily as a research tool.. Bay-K-8644 : A racemate comprising equimolar amounts of (R)- and (S)-Bay-K-8644. methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate : A pentasubstituted dihydropyridine carrying methoxycarbonyl, 2-(trifluoromethyl)phenyl and nitro substituents at positions 3, 4 and 5 respectively as well as two methyl substituents at positions 2 and 6. | 3.15 | 1 | 0 | (trifluoromethyl)benzenes;
C-nitro compound;
dihydropyridine;
methyl ester | |
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. | 2.31 | 1 | 0 | ortho- and peri-fused polycyclic arene | carcinogenic agent;
mouse metabolite |
benzyl isothiocyanate
benzyl isothiocyanate: inhibits carcinogen-induced neoplasia; structure in Negwer, 5th ed, #715; also promotes urinary bladder carcinoma | 3.15 | 1 | 0 | benzenes;
isothiocyanate | antibacterial drug |
disulfiram
[no description available] | 3.15 | 1 | 0 | organic disulfide;
organosulfur acaricide | angiogenesis inhibitor;
antineoplastic agent;
apoptosis inducer;
EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor;
EC 3.1.1.1 (carboxylesterase) inhibitor;
EC 3.1.1.8 (cholinesterase) inhibitor;
EC 5.99.1.2 (DNA topoisomerase) inhibitor;
ferroptosis inducer;
fungicide;
NF-kappaB inhibitor |
ether
Ether: A mobile, very volatile, highly flammable liquid used as an inhalation anesthetic and as a solvent for waxes, fats, oils, perfumes, alkaloids, and gums. It is mildly irritating to skin and mucous membranes.. ether : An organooxygen compound with formula ROR, where R is not hydrogen.. diethyl ether : An ether in which the oxygen atom is linked to two ethyl groups. | 2.04 | 1 | 0 | ether;
volatile organic compound | inhalation anaesthetic;
non-polar solvent;
refrigerant |
nicardipine
Nicardipine: A potent calcium channel blockader with marked vasodilator action. It has antihypertensive properties and is effective in the treatment of angina and coronary spasms without showing cardiodepressant effects. It has also been used in the treatment of asthma and enhances the action of specific antineoplastic agents.. nicardipine : A racemate comprising equimolar amounts of (R)- and (S)-nicardipine. It is a calcium channel blocker which is used to treat hypertension.. 2-[benzyl(methyl)amino]ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate : A dihydropyridine that is 1,4-dihydropyridine substituted by a methyl, {2-[benzyl(methyl)amino]ethoxy}carbonyl, 3-nitrophenyl, methoxycarbonyl and methyl groups at positions 2, 3, 4, 5 and 6, respectively. | 3.15 | 1 | 0 | benzenes;
C-nitro compound;
diester;
dihydropyridine;
methyl ester;
tertiary amino compound | |
nifedipine
Nifedipine: A potent vasodilator agent with calcium antagonistic action. It is a useful anti-anginal agent that also lowers blood pressure. | 3.15 | 1 | 0 | C-nitro compound;
dihydropyridine;
methyl ester | calcium channel blocker;
human metabolite;
tocolytic agent;
vasodilator agent |
nimodipine
Nimodipine: A calcium channel blockader with preferential cerebrovascular activity. It has marked cerebrovascular dilating effects and lowers blood pressure.. nimodipine : A dihydropyridine that is 1,4-dihydropyridine which is substituted by methyl groups at positions 2 and 6, a (2-methoxyethoxy)carbonyl group at position 3, a m-nitrophenyl group at position 4, and an isopropoxycarbonyl group at position 5. An L-type calcium channel blocker, it acts particularly on cerebral circulation, and is used both orally and intravenously for the prevention and treatment of subarachnoid hemorrhage from ruptured intracranial aneurysm. | 3.15 | 1 | 0 | 2-methoxyethyl ester;
C-nitro compound;
dicarboxylic acids and O-substituted derivatives;
diester;
dihydropyridine;
isopropyl ester | antihypertensive agent;
calcium channel blocker;
cardiovascular drug;
vasodilator agent |
nitrendipine
Nitrendipine: A calcium channel blocker with marked vasodilator action. It is an effective antihypertensive agent and differs from other calcium channel blockers in that it does not reduce glomerular filtration rate and is mildly natriuretic, rather than sodium retentive.. nitrendipine : A dihydropyridine that is 1,4-dihydropyridine substituted by methyl groups at positions 2 and 6, a 3-nitrophenyl group at position 4, a ethoxycarbonyl group at position 3 and a methoxycarbonyl group at position 5. It is a calcium-channel blocker used in the treatment of hypertension. | 3.15 | 1 | 0 | C-nitro compound;
dicarboxylic acids and O-substituted derivatives;
diester;
dihydropyridine;
ethyl ester;
methyl ester | antihypertensive agent;
calcium channel blocker;
geroprotector;
vasodilator agent |
benzimidazole
1H-benzimidazole : The 1H-tautomer of benzimidazole. | 2.03 | 1 | 0 | benzimidazole;
polycyclic heteroarene | |
carbon tetrachloride
Carbon Tetrachloride: A solvent for oils, fats, lacquers, varnishes, rubber waxes, and resins, and a starting material in the manufacturing of organic compounds. Poisoning by inhalation, ingestion or skin absorption is possible and may be fatal. (Merck Index, 11th ed). tetrachloromethane : A chlorocarbon that is methane in which all the hydrogens have been replaced by chloro groups. | 1.97 | 1 | 0 | chlorocarbon;
chloromethanes | hepatotoxic agent;
refrigerant |
allyl isothiocyanate
allyl isothiocyanate: used in the manufacture of flavors, war gases; medical use as a counterirritant; structure. allyl isothiocyanate : An isothiocyanate with the formula CH2=CHCH2N=C=S. A colorless oil with boiling point 152degreeC, it is responsible for the pungent taste of mustard, horseradish, and wasabi. | 3.15 | 1 | 0 | alkenyl isothiocyanate;
isothiocyanate | antimicrobial agent;
antineoplastic agent;
apoptosis inducer;
lachrymator;
metabolite |
cyanides
Cyanides: Inorganic salts of HYDROGEN CYANIDE containing the -CN radical. The concept also includes isocyanides. It is distinguished from NITRILES, which denotes organic compounds containing the -CN radical.. cyanides : Salts and C-organyl derivatives of hydrogen cyanide, HC#N.. isocyanide : The isomer HN(+)#C(-) of hydrocyanic acid, HC#N, and its hydrocarbyl derivatives RNC (RN(+)#C(-)).. cyanide : A pseudohalide anion that is the conjugate base of hydrogen cyanide. | 2.13 | 1 | 0 | pseudohalide anion | EC 1.9.3.1 (cytochrome c oxidase) inhibitor |
sucrose
Saccharum: A plant genus of the family POACEAE widely cultivated in the tropics for the sweet cane that is processed into sugar. | 2.04 | 1 | 0 | glycosyl glycoside | algal metabolite;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
osmolyte;
Saccharomyces cerevisiae metabolite;
sweetening agent |
aniline
[no description available] | 2.03 | 1 | 0 | anilines;
primary arylamine | |
methionine
Methionine: A sulfur-containing essential L-amino acid that is important in many body functions.. methionine : A sulfur-containing amino acid that is butyric acid bearing an amino substituent at position 2 and a methylthio substituent at position 4. | 7.03 | 1 | 0 | aspartate family amino acid;
L-alpha-amino acid;
methionine zwitterion;
methionine;
proteinogenic amino acid | antidote to paracetamol poisoning;
human metabolite;
micronutrient;
mouse metabolite;
nutraceutical |
phenylalanine
Phenylalanine: An essential aromatic amino acid that is a precursor of MELANIN; DOPAMINE; noradrenalin (NOREPINEPHRINE), and THYROXINE.. L-phenylalanine : The L-enantiomer of phenylalanine.. phenylalanine : An aromatic amino acid that is alanine in which one of the methyl hydrogens is substituted by a phenyl group. | 2.01 | 1 | 0 | amino acid zwitterion;
erythrose 4-phosphate/phosphoenolpyruvate family amino acid;
L-alpha-amino acid;
phenylalanine;
proteinogenic amino acid | algal metabolite;
EC 3.1.3.1 (alkaline phosphatase) inhibitor;
Escherichia coli metabolite;
human xenobiotic metabolite;
micronutrient;
mouse metabolite;
nutraceutical;
plant metabolite;
Saccharomyces cerevisiae metabolite |
methyl iodide
methyl iodide: RN given refers to unlabeled cpd with MF of CH3-I. iodomethane : A member of the class of iodomethanes that is methane in which one of the hydrogens is replaced by iodine. | 2.71 | 3 | 0 | iodomethanes;
methyl halides | fumigant insecticide |
trifluoroethanol
Trifluoroethanol: A non-aqueous co-solvent that serves as tool to study protein folding. It is also used in various pharmaceutical, chemical and engineering applications. | 2 | 1 | 0 | fluoroalcohol | |
trifluoroacetic acid
Trifluoroacetic Acid: A very strong halogenated derivative of acetic acid. It is used in acid catalyzed reactions, especially those where an ester is cleaved in peptide synthesis.. trifluoroacetic acid : A monocarboxylic acid that is the trifluoro derivative of acetic acid. | 2.02 | 1 | 0 | fluoroalkanoic acid | human xenobiotic metabolite;
NMR chemical shift reference compound;
reagent |
chloropicrin
chloropicrin: major descriptor (66-85); on-line search HYDROCARBONS, CHLORINATED (66-85); Index Medicus search CHLOROPICRIN (66-85). chloropicrin : A C-nitro compound that is nitromethane in which all three hydrogens are replaced by chlorines. It is a severe irritant, and can cause immediate, severe inflammation of the eyes, nose and throat, and significant injuries to the upper and lower respiratory tract. Formerly stockpiled as a chemical warfare agent, it has been widely used in the US as a soil fumigant, particularly for strawberry crops. It is not approved for use within the European Union. | 2.05 | 1 | 0 | C-nitro compound;
one-carbon compound;
organochlorine compound | antifungal agrochemical;
fumigant insecticide;
nematicide |
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. | 3.15 | 1 | 0 | monoterpenoid;
phenols | volatile oil component |
quinoline
[no description available] | 2.05 | 1 | 0 | azaarene;
mancude organic heterobicyclic parent;
ortho-fused heteroarene;
quinolines | |
4-(dimethylamino)benzaldehyde
p-dimethylaminobenzaldehyde: structure in first source. 4-(dimethylamino)benzaldehyde : A member of the class of benzaldehydes that is benzaldehyde carrying a dimethylamino substituent at position 4. Used as an indicator for detection of indoles and hydrazine. | 2.13 | 1 | 0 | benzaldehydes;
substituted aniline;
tertiary amino compound | chromogenic compound |
4-nitrobenzyl chloride
4-nitrobenzyl chloride: structure given in first source. p-nitrobenzyl chloride : A C-nitro compound that is nitrobenzene in which the hydrogen at position 4 is replaced by a chloromethyl group. | 2.36 | 2 | 0 | benzyl chlorides;
C-nitro compound | mutagen |
benzyl chloride
benzyl chloride: RN given refers to unlabeled cpd. chlorophenylmethane : A chlorohydrocarbon that is phenylmethane substituted by a chloro group at unspecified position.. benzyl chloride : A member of the class of benzyl chlorides that is toluene substituted on the alpha-carbon with chlorine. | 3.12 | 5 | 0 | benzyl chlorides | |
benzylamine
aminotoluene : Any member of the class of toluenes carrying one or more amino groups. | 2.03 | 1 | 0 | aralkylamine;
primary amine | allergen;
EC 3.5.5.1 (nitrilase) inhibitor;
plant metabolite |
ethyl bromoacetate
[no description available] | 3.15 | 1 | 0 | | |
acrolein
[no description available] | 3.15 | 1 | 0 | enal | herbicide;
human xenobiotic metabolite;
toxin |
triethylamine
[no description available] | 2.31 | 1 | 0 | tertiary amine | |
benzyl acetate
benzyl acetate : The acetate ester of benzyl alcohol. | 2 | 1 | 0 | acetate ester;
benzyl ester | metabolite |
n-butyl acrylate
butyl acrylate : An acrylate ester obtained by the formal condensation of the hydroxy group of butan-1-ol with the carboxy group of acrylic acid. | 2.15 | 1 | 0 | acrylate ester | |
cupric acetate
[no description available] | 2.07 | 1 | 0 | | |
dibenz(b,f)(1,4)oxazepine
[no description available] | 3.15 | 1 | 0 | | |
thiazoles
[no description available] | 2.03 | 1 | 0 | 1,3-thiazoles;
mancude organic heteromonocyclic parent;
monocyclic heteroarene | |
cyanamide
Cyanamide: A cyanide compound which has been used as a fertilizer, defoliant and in many manufacturing processes. It often occurs as the calcium salt, sometimes also referred to as cyanamide. The citrated calcium salt is used in the treatment of alcoholism.. cyanamide : A nitrile that is hydrogen cyanide in which the hydrogen has been replaced by an amino group. | 2.04 | 1 | 0 | nitrile;
one-carbon compound | EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor |
carvacrol
carvacrol : A phenol that is a natural monoterpene derivative of cymene. An inhibitor of bacterial growth, it is used as a food additive. Potent activator of the human ion channels transient receptor potential V3 (TRPV3) and A1 (TRPA1). | 3.15 | 1 | 0 | botanical anti-fungal agent;
p-menthane monoterpenoid;
phenols | agrochemical;
antimicrobial agent;
flavouring agent;
TRPA1 channel agonist;
volatile oil component |
cyanogen bromide
Cyanogen Bromide: Cyanogen bromide (CNBr). A compound used in molecular biology to digest some proteins and as a coupling reagent for phosphoroamidate or pyrophosphate internucleotide bonds in DNA duplexes. | 2.04 | 1 | 0 | | |
toluene 2,4-diisocyanate
Toluene 2,4-Diisocyanate: Skin irritant and allergen used in the manufacture of polyurethane foams and other elastomers.. toluene 2,4-diisocyanate : A toluene meta-diisocyanate in which the isocyanato groups are at positions 2 and 4 relative to the methyl group on the benzene ring. | 3.15 | 1 | 0 | toluene meta-diisocyanate | allergen;
hapten |
allyl sulfide
allyl sulfide: essence of garlic; inhibits CYP2E1 | 3.15 | 1 | 0 | organic sulfide | |
bromoacetone
bromoacetone : An alpha-bromoketone that is acetone in which one of the hydrogens is replaced by a bromine atom. A poweful lachrymator, it was formerly used as a chemical weapon. | 3.55 | 2 | 0 | alpha-bromoketone | lachrymator |
methyl isocyanate
methyl isocyanate: structure. methyl isocyanate : The isocyanate that is methane modified by a single isocyanato substituent. | 2.05 | 1 | 0 | isocyanates | allergen;
apoptosis inducer |
trimetozine
[no description available] | 1.93 | 1 | 0 | morpholines | |
1,6-hexamethylene diisocyanate
hexamethylene diisocyanate : A diisocyanate compound with the two isocyanates linked by a hexane-1,6-diyl group. | 2.05 | 1 | 0 | diisocyanate | allergen;
hapten |
4-dimethylaminopyridine
4-dimethylaminopyridine: catalyst for acetylation of hydroxy cpds; structure | 2.07 | 1 | 0 | dialkylarylamine;
tertiary amino compound | |
sodium hydroxide
Sodium Hydroxide: A highly caustic substance that is used to neutralize acids and make sodium salts. (From Merck Index, 11th ed) | 2.45 | 2 | 0 | alkali metal hydroxide | |
selenomethionine
[no description available] | 7.03 | 1 | 0 | selenoamino acid;
selenomethionines | plant metabolite |
tetrabutylammonium
tetrabutylammonium: lipophilic probe; RN given refers to parent cpd | 2.05 | 1 | 0 | quaternary ammonium ion | |
dronabinol
Dronabinol: A psychoactive compound extracted from the resin of Cannabis sativa (marihuana, hashish). The isomer delta-9-tetrahydrocannabinol (THC) is considered the most active form, producing characteristic mood and perceptual changes associated with this compound.. Delta(9)-tetrahydrocannabinol : A diterpenoid that is 6a,7,8,10a-tetrahydro-6H-benzo[c]chromene substituted at position 1 by a hydroxy group, positions 6, 6 and 9 by methyl groups and at position 3 by a pentyl group. The principal psychoactive constituent of the cannabis plant, it is used for treatment of anorexia associated with AIDS as well as nausea and vomiting associated with cancer chemotherapy. | 3.15 | 1 | 0 | benzochromene;
diterpenoid;
phytocannabinoid;
polyketide | cannabinoid receptor agonist;
epitope;
hallucinogen;
metabolite;
non-narcotic analgesic |
diallyl trisulfide
[no description available] | 3.15 | 1 | 0 | organic trisulfide | anti-inflammatory agent;
antilipemic drug;
antineoplastic agent;
antioxidant;
antiprotozoal drug;
apoptosis inducer;
estrogen receptor antagonist;
insecticide;
platelet aggregation inhibitor;
vasodilator agent |
perillaldehyde
perillaldehyde: from oil of Perillae herba; has neuropharmacological actions; RN given refers to cpd without isomeric designation; structure in Merck Index, 9th ed, #6956. perillyl aldehyde : An aldehyde that is cyclohex-1-ene-1-carbaldehyde substituted by a prop-1-en-2-yl group at position 4. | 3.15 | 1 | 0 | aldehyde;
olefinic compound | human metabolite;
mouse metabolite;
volatile oil component |
diallyl disulfide
diallyl disulfide: major constituent of garlic oil. diallyl disulfide : An organic disulfide where the organic group specified is allyl. It has been isolated from garlic and other species of the genus Allium. | 3.15 | 1 | 0 | organic disulfide | antifungal agent;
antineoplastic agent;
plant metabolite |
phenethyl isothiocyanate
phenethyl isothiocyanate: a dietary liver aldehyde dehydrogenase inhibitor; promotes urinary bladder carcinoma. phenethyl isothiocyanate : An isothiocyanate having a phenethyl group attached to the nitrogen. It is a naturally occurring compound found in some cruciferous vegetables (e.g. watercress) and is known to possess anticancer properties. | 3.15 | 1 | 0 | isothiocyanate | antineoplastic agent;
EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor;
metabolite |
ici resin fs3798
[no description available] | 2.05 | 1 | 0 | | |
mannose
mannopyranose : The pyranose form of mannose. | 2.05 | 1 | 0 | D-aldohexose;
D-mannose;
mannopyranose | metabolite |
chlordantoin
chlordantoin: structure | 3.15 | 1 | 0 | imidazolidine-2,4-dione | |
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. | 3.32 | 6 | 0 | metal allergen;
nickel group element atom;
platinum group metal atom | |
scandium
Scandium: An element of the rare earth family of metals. It has the atomic symbol Sc, atomic number 21, and atomic weight 45. | 2.1 | 1 | 0 | d-block element atom;
rare earth metal atom;
scandium group element atom | |
bromine
Bromine: A halogen with the atomic symbol Br, atomic number 35, and atomic weight 79.904. It is a volatile reddish-brown liquid that gives off suffocating vapors, is corrosive to the skin, and may cause severe gastroenteritis if ingested. | 2.05 | 1 | 0 | diatomic bromine | |
sodium hydride
[no description available] | 2.04 | 1 | 0 | | |
cannabichromene
[no description available] | 3.15 | 1 | 0 | 1-benzopyran | |
dimethylacetamide
hallucinogen : Drugs capable of inducing illusions, hallucinations, delusions, paranoid ideations and other alterations of mood and thinking.. N,N-dimethylacetamide : A member of the class of acetamides that is acetamide in which the hydrogens attached to the N atom have been replaced by two methyl groups respectively. Metabolite observed in cancer metabolism. | 2 | 1 | 0 | acetamides;
monocarboxylic acid amide | human metabolite |
alkenes
[no description available] | 2.81 | 3 | 0 | | |
isovelleral
isovelleral: structure given in first source | 3.15 | 1 | 0 | aldehyde | |
n-butyllithium
[no description available] | 2.15 | 1 | 0 | | |
allicin
[no description available] | 3.15 | 1 | 0 | botanical anti-fungal agent;
sulfoxide | antibacterial agent |
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. | 2.15 | 1 | 0 | 1,2,3-triazole | |
perilla ketone
perilla ketone: potent lung toxin from Perilla frutescens; structure | 3.15 | 1 | 0 | aromatic ketone | |
polygodial
[no description available] | 3.15 | 1 | 0 | aldehyde | |
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. | 3.15 | 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 |
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. | 2.13 | 1 | 0 | cobalt group element atom;
metal allergen | micronutrient |
fullerene c60
Fullerenes: A polyhedral CARBON structure composed of around 60-80 carbon atoms in pentagon and hexagon configuration. They are named after Buckminster Fuller because of structural resemblance to geodesic domes. Fullerenes can be made in high temperature such as arc discharge in an inert atmosphere.. fullerene : A compound composed solely of an even number of carbon atoms, which form a cage-like fused-ring polycyclic system with twelve five-membered rings and the rest six-membered rings. The term has been broadened to include any closed cage structure consisting entirely of three-coordinate carbon atoms. | 2.1 | 1 | 0 | fullerene | geroprotector |
camphora
camphora: a component of Guanxingao, a kind of traditional Chinese rubber electuary medicine which is able to either cure or guard against coronary heart disease and angina pectoris. (R)-camphor : The (R)- enantiomer of camphor. | 3.15 | 1 | 0 | camphor | |
cannabidiolic acid
cannabidiolic acid: structure. cannabidiolic acid : A dihydroxybenzoic acid that is olivetolic acid in which the hydrogen at position 3 is substituted by a 3-p-mentha-1,8-dien-3-yl (limonene) group. | 3.15 | 1 | 0 | dihydroxybenzoic acid;
phytocannabinoid;
polyketide;
resorcinols | |
ag 3-5
icilin: a cooling compound that activates TRPM8 | 3.15 | 1 | 0 | C-nitro compound | |
inositol 1,4,5-trisphosphate
Inositol 1,4,5-Trisphosphate: Intracellular messenger formed by the action of phospholipase C on phosphatidylinositol 4,5-bisphosphate, which is one of the phospholipids that make up the cell membrane. Inositol 1,4,5-trisphosphate is released into the cytoplasm where it releases calcium ions from internal stores within the cell's endoplasmic reticulum. These calcium ions stimulate the activity of B kinase or calmodulin. | 2.02 | 1 | 0 | myo-inositol trisphosphate | mouse metabolite |
2-butenal
crotonaldehyde : An enal consisting of propene having a formyl group at the 1-position. | 3.15 | 1 | 0 | enal | |
cinnamaldehyde
3-phenylprop-2-enal : A member of the class of cinnamaldehydes that is prop-2-enal in which a hydrogen at position 3 has been replaced by a phenyl group. The configuration of the double bond is not specified; the name "cinnamaldehyde" is widely used to refer to the E (trans) isomer.. (E)-cinnamaldehyde : The E (trans) stereoisomer of cinnamaldehyde, the parent of the class of cinnamaldehydes. | 3.15 | 1 | 0 | 3-phenylprop-2-enal;
cinnamaldehydes | antifungal agent;
EC 4.3.1.24 (phenylalanine ammonia-lyase) inhibitor;
flavouring agent;
hypoglycemic agent;
plant metabolite;
sensitiser;
vasodilator agent |
cannabidiol
Cannabidiol: Compound isolated from Cannabis sativa extract.. cannabidiol : An cannabinoid that is cyclohexene which is substituted by a methyl group at position 1, a 2,6-dihydroxy-4-pentylphenyl group at position 3, and a prop-1-en-2-yl group at position 4. | 3.15 | 1 | 0 | olefinic compound;
phytocannabinoid;
resorcinols | antimicrobial agent;
plant metabolite |
hc 030031
2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acetamide: a TRPA1 channel blocker | 3.15 | 1 | 0 | | |
urb 597
cyclohexyl carbamic acid 3'-carbamoylbiphenyl-3-yl ester: a fatty acid amide hydrolase inhibitor; structure in first source | 3.15 | 1 | 0 | biphenyls | |
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. | 7.07 | 1 | 0 | one-carbon compound;
thioureas;
ureas | antioxidant;
chromophore |
D-fructopyranose
[no description available] | 2.04 | 1 | 0 | cyclic hemiketal;
D-fructose;
fructopyranose | sweetening agent |
nadp
[no description available] | 1.96 | 1 | 0 | | |
azoester
azoester: causes hemolysis of human erythrocytes containing carbon monoxyhemoglobin; in those containing oxyhemoglobin instead, causes denaturation of intracellular constituents rather than membrance damage; thiol agent; structure | 7.05 | 1 | 0 | | |
inositol 1,4,6-trisphosphate
inositol 1,4,6-trisphosphate: inhibits (1,4,5)P3/(1,3,4,5)P4-polyphosphate 5-phosphatase; structure in first source. 1D-myo-inositol 3,4,6-trisphosphate : A myo-inositol trisphosphate having the three phosphate groups at the 3-, 4-, and 6-positions. | 2.02 | 1 | 0 | myo-inositol trisphosphate | |
prostaglandin a2
prostaglandin A2: RN given refers to (5Z,13E,15S)-isomer | 3.15 | 1 | 0 | prostaglandins A | human metabolite |
prostaglandin a1
[no description available] | 3.15 | 1 | 0 | prostaglandins A | |
4-hydroxy-2-nonenal
4-hydroxy-2-nonenal: cytotoxic product from peroxidation of liver microsomal lipids; RN given refers to cpd without isomeric designation. 4-hydroxynon-2-enal : An enal consisting of non-2-ene having an oxo group at the 1-position and a hydroxy group at the 4-position.. 4-hydroxynonenal : A monounsaturated fatty aldehyde that is nonanal that has undergone dehydrogenation to introduce a double bond at any position in the aliphatic chain and in which a hydrogen at position 4 has been replaced by a hydroxy group. | 3.15 | 1 | 0 | 4-hydroxynon-2-enal;
4-hydroxynonenal | |
15-deoxy-delta(12,14)-prostaglandin j2
15-deoxy-delta(12,14)-prostaglandin J2: 15-deoxy-PGJ2 is also available; check for double bonds (indicated by delta) at 12 and 14 positions. 15-deoxy-Delta(12,14)-prostaglandin J2 : A prostaglandin J derivative comprising prostaglandin J2 lacking the 15-hydroxy group and having C=C double bonds at the 12- and 14-positions. | 3.15 | 1 | 0 | prostaglandins J | electrophilic reagent;
insulin-sensitizing drug;
metabolite |
cannabigerol
cannabigerol: RN given refers to (E)-isomer; structure given in first source. cannabigerol : A member of the class of resorcinols that is resorcinol which is substituted by a (2E)-3,7-dimethylocta-2,6-dien-1-yl group at position 2 and by a pentyl group at position 5. It is a natural product found in Cannabis sativa and Helichrysum species. | 3.15 | 1 | 0 | phytocannabinoid;
resorcinols | anti-inflammatory agent;
antibacterial agent;
antioxidant;
appetite enhancer;
cannabinoid receptor agonist;
neuroprotective agent;
plant metabolite |
farnesylthioacetic acid
farnesylthioacetic acid: a competitive inhibitor of isoprenylated protein methyltransferase; structure in first source | 3.15 | 1 | 0 | | |
indium
Indium: A metallic element, atomic number 49, atomic weight 114.818, symbol In. It is named from its blue line in the spectrum.. indium atom : A metallic element first identified and named from the brilliant indigo (Latin indicum) blue line in its flame spectrum. | 7.04 | 1 | 0 | boron group element atom | |
2-pentenal
2-pentenal: RN given refers to cpd without isomeric designation. 2-pentenal : An enal consisting of pent-2-ene having an oxo group at the 1-position. (E)-2-pentenal : A 2-pentenal in which the double bond has (E)-configuration. It is found in cigarette smoke, virgin olive oil, and milk. | 3.15 | 1 | 0 | 2-pentenal | plant metabolite |
cysteine
Cysteine: A thiol-containing non-essential amino acid that is oxidized to form CYSTINE.. L-cysteinium : The L-enantiomer of cysteinium.. cysteine : A sulfur-containing amino acid that is propanoic acid with an amino group at position 2 and a sulfanyl group at position 3. | 2.03 | 1 | 0 | cysteinium | fundamental metabolite |
s-trans,trans-farnesylthiosalicylic acid
farnesylthiosalicylic acid: structure in first source | 3.15 | 1 | 0 | sesquiterpenoid | |
4-oxo-2-nonenal
4-oxo-2-nonenal: reacts with 2'-deoxyguanosine; a product of lipid peroxidation; structure in first source. (E)-4-oxonon-2-enal : The enal that is (E)-non-2-enal substituted with an oxo group at C-4. | 3.15 | 1 | 0 | enal;
enone | human metabolite |
bay-k-8644, (-)-isomer
(S)-Bay-K-8644 : A methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate in which the 4-position has (S)-configuration. | 3.15 | 1 | 0 | (trifluoromethyl)benzenes;
methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate | |
bay-k-8644
(R)-Bay-K-8644 : A methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate in which the 4-position has (R)-configuration. | 3.15 | 1 | 0 | (trifluoromethyl)benzenes;
methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate | |
morphinans
Morphinans: Compounds based on a partially saturated iminoethanophenanthrene, which can be described as ethylimino-bridged benzo-decahydronaphthalenes. They include some of the OPIOIDS found in PAPAVER that are used as ANALGESICS. | 2.02 | 1 | 0 | isoquinoline alkaloid fundamental parent;
morphinane alkaloid | |
4-(4-chlorophenyl)-3-methylbut-3-en-2-oxime
4-(4-chlorophenyl)-3-methylbut-3-en-2-oxime: a TRPA1 antagonist | 3.15 | 1 | 0 | | |
disilver oxide
[no description available] | 2.04 | 1 | 0 | | |
oxadiazoles
Oxadiazoles: Compounds containing five-membered heteroaromatic rings containing two carbons, two nitrogens, and one oxygen atom which exist in various regioisomeric forms. | 2.03 | 1 | 0 | | |
corannulene
corannulene: structure in first source | 2.01 | 1 | 0 | | |
oligonucleotides
[no description available] | 2 | 1 | 0 | | |
chitosan
[no description available] | 2.15 | 1 | 0 | | |
8-iso-prostaglandin a2
8-isoprostaglandin A2: a cyclopentenone isoprostane | 3.15 | 1 | 0 | prostanoid | |
piperidines
Piperidines: A family of hexahydropyridines. | 2.04 | 1 | 0 | | |
miogadial
miogadial: responsible for hot taste of myoga, Zingiber mioga; structure in first source | 3.15 | 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. | 2.13 | 1 | 0 | | |
deoxyguanosine
[no description available] | 6.99 | 1 | 0 | purine 2'-deoxyribonucleoside;
purines 2'-deoxy-D-ribonucleoside | Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite |
deoxyinosine
[no description available] | 2 | 1 | 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] | 2.46 | 2 | 0 | 2-aminopurines;
oxopurine;
purine nucleobase | algal metabolite;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite |
inosine
[no description available] | 2 | 1 | 0 | inosines;
purines D-ribonucleoside | Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite |
8-hydroxyguanine
7,8-dihydro-8-oxoguanine: was substituted for guanine at G(8), G(9), G(14), or G(15) in the human telomeric oligonucleotide 5'-d[AGGGTTAG(8)G(9)GTT AG(14)G(15)GTTAGGGTGT]-3'. 7,8-dihydro-8-oxoguanine : An oxopurine that is guanine in which the hydrogen at position 8 is replaced by an oxo group and in which the nitrogens at positions 7 and 9 each bear a hydrogen. | 2.31 | 1 | 0 | oxopurine | |
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. | 2.31 | 1 | 0 | | |