| Substance | Relationship Strength | Studies | Trials | Classes | Roles |
|---|
1-butanol
1-Butanol: A four carbon linear hydrocarbon that has a hydroxy group at position 1.. butan-1-ol : A primary alcohol that is butane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It it produced in small amounts in humans by the gut microbes. | 2.02 | 1 | 0 | alkyl alcohol;
primary alcohol;
short-chain primary fatty alcohol | human metabolite;
mouse metabolite;
protic 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. | 3.36 | 1 | 1 | sulfoxide;
volatile organic compound | alkylating agent;
antidote;
Escherichia coli metabolite;
geroprotector;
MRI contrast agent;
non-narcotic analgesic;
polar aprotic solvent;
radical scavenger |
propylene glycol
Propylene Glycol: A clear, colorless, viscous organic solvent and diluent used in pharmaceutical preparations.. propane-1,2-diol : The simplest member of the class of propane-1,2-diols, consisting of propane in which a hydrogen at position 1 and a hydrogen at position 2 are substituted by hydroxy groups. A colourless, viscous, hygroscopic, low-melting (-59degreeC) and high-boiling (188degreeC) liquid with low toxicity, it is used as a solvent, emulsifying agent, and antifreeze. | 2.25 | 1 | 0 | glycol;
propane-1,2-diols | allergen;
human xenobiotic metabolite;
mouse metabolite;
protic solvent |
1-propanol
1-Propanol: A colorless liquid made by oxidation of aliphatic hydrocarbons that is used as a solvent and chemical intermediate.. propan-1-ol : The parent member of the class of propan-1-ols that is propane in which a hydrogen of one of the methyl groups is replaced by a hydroxy group. | 2 | 1 | 0 | propan-1-ols;
short-chain primary fatty alcohol | metabolite;
protic solvent |
toluene
methylbenzene : Any alkylbenzene that is benzene substituted with one or more methyl groups. | 2.06 | 1 | 0 | methylbenzene;
toluenes;
volatile organic compound | cholinergic antagonist;
fuel additive;
neurotoxin;
non-polar solvent |
1-anilino-8-naphthalenesulfonate
1-anilino-8-naphthalenesulfonate: RN given refers to parent cpd. 8-anilinonaphthalene-1-sulfonic acid : A naphthalenesulfonic acid that is naphthalene-1-sulfonic acid substituted by a phenylamino group at position 8. | 2 | 1 | 0 | aminonaphthalene;
naphthalenesulfonic acid | fluorescent probe |
2-propanol
2-Propanol: An isomer of 1-PROPANOL. It is a colorless liquid having disinfectant properties. It is used in the manufacture of acetone and its derivatives and as a solvent. Topically, it is used as an antiseptic.. propan-2-ol : A secondary alcohol that is propane in which one of the hydrogens attached to the central carbon is substituted by a hydroxy group. | 2.42 | 2 | 0 | secondary alcohol;
secondary fatty alcohol | protic solvent |
triacetin
Triacetin: A triglyceride that is used as an antifungal agent.. triacetin : A triglyceride obtained by acetylation of the three hydroxy groups of glycerol. It has fungistatic properties (based on release of acetic acid) and has been used in the topical treatment of minor dermatophyte infections. | 2.25 | 1 | 0 | triglyceride | adjuvant;
antifungal drug;
food additive carrier;
food emulsifier;
food humectant;
fuel additive;
plant metabolite;
solvent |
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. | 2.25 | 1 | 0 | alkenyl isothiocyanate;
isothiocyanate | antimicrobial agent;
antineoplastic agent;
apoptosis inducer;
lachrymator;
metabolite |
uridine
[no description available] | 2.25 | 1 | 0 | uridines | drug metabolite;
fundamental metabolite;
human metabolite |
propyleneimine
[no description available] | 7.15 | 1 | 0 | aziridines | |
ethyl citrate
ethyl citrate: structure | 2.25 | 1 | 0 | carbonyl compound | |
isoprene
isoprene: used in manufacture of ''synthetic'' rubber, butyl rubber; copolymer in production of elastomers; structure. isoprene : A hemiterpene with the formula CH2=C(CH3)CH=CH2; the monomer of natural rubber and a common structure motif to the isoprenoids, a large class of other naturally occurring compounds. | 7.15 | 1 | 0 | alkadiene;
hemiterpene;
volatile organic compound | plant metabolite |
isobutyl alcohol
isobutyl alcohol: RN given refers to parent cpd | 2.02 | 1 | 0 | alkyl alcohol;
primary alcohol | Saccharomyces cerevisiae metabolite |
methylmethacrylate
Methylmethacrylate: The methyl ester of methacrylic acid. It polymerizes easily to form POLYMETHYL METHACRYLATE. It is used as a bone cement.. methyl methacrylate : An enoate ester having methacrylic acid as the carboxylic acid component and methanol as the alcohol component. | 2.06 | 1 | 0 | enoate ester;
methyl ester | allergen;
polymerisation monomer |
xi-gamma-Undecalactone
[no description available] | 2.25 | 1 | 0 | lactone | |
2-ethylhexanol
[no description available] | 2.25 | 1 | 0 | primary alcohol | plant metabolite;
volatile oil component |
ethyl propionate
ethyl propionate: cholesterol gallstone solvent. ethyl propionate : A propanoate ester of ethanol. | 4.06 | 3 | 1 | propanoate ester | metabolite |
ethyl caprylate
ethyl octanoate : A fatty acid ethyl ester resulting from the formal condensation of octanoic acid with ethanol. | 2.25 | 1 | 0 | fatty acid ethyl ester;
octanoate ester | metabolite |
ethyl laurate
ethyl laurate : A fatty acid ethyl ester of lauric acid. | 2.25 | 1 | 0 | fatty acid ethyl ester | metabolite |
methyl isobutyl ketone
[no description available] | 2.05 | 1 | 0 | ketone | |
propyl acetate
propyl acetate: affects aggression without affecting motor activity; RN given refers to parent cpd. propyl acetate : An acetate ester obtained by the formal condensation of acetic acid with propanol. | 7.69 | 3 | 0 | acetate ester | fragrance;
plant metabolite |
isobutyl acetate
isobutyl acetate : The acetate ester of isobutanol. | 7.02 | 1 | 0 | acetate ester | Saccharomyces cerevisiae metabolite |
ethyl decanoate
ethyl decanoate : A fatty acid ethyl ester of decanoic acid. | 2.25 | 1 | 0 | decanoate ester;
fatty acid ethyl ester | metabolite |
methyl octanoate
methyl octanoate : A fatty acid methyl ester resulting from the formal condensation of the carboxy group of octanoic acid with the hydroxy group of methanol. | 2.25 | 1 | 0 | fatty acid methyl ester;
octanoate ester | metabolite |
n-butoxyethanol
n-butoxyethanol: RN given refers to parent cpd; structure. 2-butoxyethanol : A primary alcohol that is ethanol in which one of the methyl hydrogens is replaced by a butoxy group. A high-boiling (171degreeC) colourless liquid, it is used as a solvent for paints and inks, as well as in some dry cleaning solutions. | 2.15 | 1 | 0 | glycol ether;
primary alcohol | protic solvent |
undecan-2-one
undecan-2-one: Insect Repellents; 2-undecanone is the active ingredient of arthropod repellent BioUD; an efficacious alternative to deet. undecan-2-one : A dialkyl ketone with methyl and nonyl as the two alkyl groups. | 2.25 | 1 | 0 | dialkyl ketone;
methyl ketone | plant metabolite;
rodenticide |
octyl acetate
octyl acetate : The acetate ester of octan-1-ol. | 2.25 | 1 | 0 | acetate ester | plant metabolite |
n-decyl alcohol
n-decyl alcohol: RN given refers to parent cpd. decanol : A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of ten carbon atoms.. decan-1-ol : A fatty alcohol consisting of a hydroxy function at C-1 of an unbranched saturated chain of ten carbon atoms. | 2.25 | 1 | 0 | decanol;
primary alcohol | metabolite;
pheromone;
protic solvent |
methyl palmitate
[no description available] | 2.25 | 1 | 0 | fatty acid methyl ester | metabolite |
undecan-1-ol
undecan-1-ol : A primary alcohol that is undecane substituted by a hydroxy group at position 1.. undecanol : A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of eleven carbon atoms. | 2.25 | 1 | 0 | primary alcohol;
undecanol | flavouring agent;
plant metabolite |
dodecanol
Dodecanol: A saturated 12-carbon fatty alcohol obtained from coconut oil fatty acids. It has a floral odor and is used in detergents, lubricating oils, and pharmaceuticals. (From McGraw-Hill Dictionary of Scientific and Technical Terms, 5th ed). dodecanol : A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of twelve carbon atoms.. dodecan-1-ol : A primary alcohol that is dodecane in which a hydrogen from one of the methyl groups is replaced by a hydroxy group. It is registered for use in apple and pear orchards as a Lepidopteran pheromone/sex attractant, used to disrupt the mating behaviour of certain moths whose larvae destroy crops. | 2.25 | 1 | 0 | dodecanol;
primary alcohol | bacterial metabolite;
cosmetic;
insect attractant;
insecticide;
pheromone;
plant metabolite |
2-ethylhexyl salicylate
2-ethylhexyl salicylate: structure given in first source | 2.25 | 1 | 0 | benzoate ester;
phenols | |
ethyl acetate
ethyl acetate : The acetate ester formed between acetic acid and ethanol. | 2.46 | 2 | 0 | acetate ester;
ethyl ester;
volatile organic compound | EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor;
metabolite;
polar aprotic solvent;
Saccharomyces cerevisiae metabolite |
myristic acid
Myristic Acid: A saturated 14-carbon fatty acid occurring in most animal and vegetable fats, particularly butterfat and coconut, palm, and nutmeg oils. It is used to synthesize flavor and as an ingredient in soaps and cosmetics. (From Dorland, 28th ed). tetradecanoic acid : A straight-chain, fourteen-carbon, long-chain saturated fatty acid mostly found in milk fat.. tetradecanoate : A long-chain fatty acid anion that is the conjugate base of myristic acid; major species at pH 7.3. | 2.25 | 1 | 0 | long-chain fatty acid;
straight-chain saturated fatty acid | algal metabolite;
Daphnia magna metabolite;
EC 3.1.1.1 (carboxylesterase) inhibitor;
human metabolite |
methyl n-butyl ketone
Methyl n-Butyl Ketone: An industrial solvent which causes nervous system degeneration. MBK is an acronym often used to refer to it.. hexanone : A ketone that is a hexane carrying an oxo substituent at unspecified position. | 2.05 | 1 | 0 | ketone | |
2-tridecanone
tridecan-2-one : A methyl ketone that is tridecane in which the methylene hydrogens at position 2 are replaced by an oxo group. | 2.25 | 1 | 0 | methyl ketone | flavouring agent;
plant metabolite |
methyl tert-butyl ether
methyl tert-butyl ether: used to dissolve gallstones; gasoline additive. methyl tert-butyl ether : An ether having methyl and tert-butyl as the two alkyl components. | 4.28 | 4 | 1 | ether | fuel additive;
metabolite;
non-polar solvent |
2-undecanol
2-undecanol: organic volatile isolated from nonpareil almonds, Prunus dulcis. undecan-2-ol : A secondary alcohol that is undecane substituted by a hydroxy group at position 2. | 2.25 | 1 | 0 | secondary alcohol;
undecanol | animal metabolite;
flavouring agent;
pheromone;
plant metabolite;
volatile oil component |
phenyl acetate
phenyl acetate: The ester formed between phenol and acetic acid. Don't confuse with phenylacetic acid derivatives listed under PHENYLACETATES.. phenyl acetate : An acetate ester obtained by the formal condensation of phenol with acetic acid. | 6.2 | 10 | 1 | benzenes;
phenyl acetates | |
ethyl nonanoate
ethyl nonanoate : A fatty acid ethyl ester of nonanoic acid. | 2.25 | 1 | 0 | fatty acid ethyl ester | metabolite |
ethyl myristate
ethyl myristate : A long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of myristic acid with the hydroxy group of ethanol. | 2.25 | 1 | 0 | long-chain fatty acid ethyl ester | |
pentadecan-2-one
[no description available] | 2.25 | 1 | 0 | ketone | |
syringaresinol
[no description available] | 2.25 | 1 | 0 | aromatic ether;
furofuran;
lignan;
polyether;
polyphenol | plant metabolite |
procyanidin b2
procyanidin B2 : A proanthocyanidin consisting of two molecules of (-)-epicatechin joined by a bond between positions 4 and 8' in a beta-configuration. Procyanidin B2 can be found in Cinchona pubescens (Chinchona, in the rind, bark and cortex), in Cinnamomum verum (Ceylon cinnamon, in the rind, bark and cortex), in Crataegus monogyna (Common hawthorn, in the flower and blossom), in Uncaria guianensis (Cat's claw, in the root), in Vitis vinifera (Common grape vine, in the leaf), in Litchi chinensis (litchi, in the pericarp), in the apple, in Ecdysanthera utilis and in red wine. | 2.25 | 1 | 0 | biflavonoid;
hydroxyflavan;
polyphenol;
proanthocyanidin | antioxidant;
metabolite |
saponarin
saponarin: structure in first source. 7-O-(beta-D-glucosyl)isovitexin : A C-glycosyl compound that is isovitexin in which the hydroxyl hydrogen at position 7 is replaced by a beta-D-glucosyl residue. | 2.25 | 1 | 0 | C-glycosyl compound;
dihydroxyflavone;
glycosyloxyflavone;
monosaccharide derivative | metabolite |
naringin
[no description available] | 2.25 | 1 | 0 | (2S)-flavan-4-one;
4'-hydroxyflavanones;
dihydroxyflavanone;
disaccharide derivative;
neohesperidoside | anti-inflammatory agent;
antineoplastic agent;
metabolite |
catechin gallate
catechin gallate: structure in first source. (+)-catechin-3-O-gallate : A gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3S)-hydroxy group of (+)-catechin. | 2.25 | 1 | 0 | flavans;
gallate ester;
polyphenol | metabolite |
vitexin
[no description available] | 2.25 | 1 | 0 | C-glycosyl compound;
trihydroxyflavone | antineoplastic agent;
EC 3.2.1.20 (alpha-glucosidase) inhibitor;
plant metabolite;
platelet aggregation inhibitor |
beta-damascenone
beta-damascenone: from Ipomoea pes-caprea; RN given refers to cpd without isomeric designation; RN 23726-93-4 refers to beta-damascenone; structure given in first source. beta-damascenone : A cyclic monoterpene ketone that is 2,6,6-trimethylcyclohexa-1,3-diene substituted at position 1 by a crotonoyl group. | 2.25 | 1 | 0 | apo carotenoid monoterpenoid;
cyclic monoterpene ketone;
enone | fragrance;
plant metabolite;
volatile oil component |
avicularin
avicularin: from Polygonum aviculare L.; RN given refers to L-isomer. avicularin : A quercetin O-glycoside in which an alpha-L-arabinofuranosyl residue is attached at position 3 of quercetin via a glycosidic linkage. It is isolated particularly from Juglans regia and Foeniculum vulgare. | 2.25 | 1 | 0 | alpha-L-arabinofuranoside;
monosaccharide derivative;
quercetin O-glycoside;
tetrahydroxyflavone | hepatoprotective agent;
plant metabolite |