| Substance | Relationship Strength | Studies | Trials | Classes | Roles |
|---|
methane
Methane: The simplest saturated hydrocarbon. It is a colorless, flammable gas, slightly soluble in water. It is one of the chief constituents of natural gas and is formed in the decomposition of organic matter. (Grant & Hackh's Chemical Dictionary, 5th ed). methane : A one-carbon compound in which the carbon is attached by single bonds to four hydrogen atoms. It is a colourless, odourless, non-toxic but flammable gas (b.p. -161degreeC). | 2.46 | 2 | 0 | alkane;
gas molecular entity;
mononuclear parent hydride;
one-carbon compound | bacterial metabolite;
fossil fuel;
greenhouse gas |
octane
Octanes: Eight-carbon saturated hydrocarbon group of the methane series. Include isomers and derivatives.. octane : A straight chain alkane composed of 8 carbon atoms. | 2.72 | 3 | 0 | alkane | xenobiotic |
octanoic acid
octanoic acid: RN given refers to parent cpd; structure in Merck Index, 9th ed, #1764. octanoic acid : A straight-chain saturated fatty acid that is heptane in which one of the hydrogens of a terminal methyl group has been replaced by a carboxy group. Octanoic acid is also known as caprylic acid. | 2.05 | 1 | 0 | medium-chain fatty acid;
straight-chain saturated fatty acid | antibacterial agent;
Escherichia coli metabolite;
human metabolite |
caprylic aldehyde
caprylic aldehyde: structure in Merck Index, 9th ed, #1765. octanal : A saturated fatty aldehyde formally arising from reduction of the carboxy group of caprylic acid (octanoic acid). | 2.05 | 1 | 0 | medium-chain fatty aldehyde;
n-alkanal;
saturated fatty aldehyde | plant metabolite |
nitroxyl
nitroxyl: hydroxamic acid oxidized to nitroxyl free radical. nitroxyl : A nitrogen oxoacid consisting of an oxygen atom double-bonded to an NH group. | 2.6 | 1 | 0 | nitrogen oxoacid | |
1-octanol
1-Octanol: A colorless, slightly viscous liquid used as a defoaming or wetting agent. It is also used as a solvent for protective coatings, waxes, and oils, and as a raw material for plasticizers. (From McGraw-Hill Dictionary of Scientific and Technical Terms, 5th ed). octan-1-ol : An octanol carrying the hydroxy group at position 1. | 2.05 | 1 | 0 | octanol;
primary alcohol | antifungal agent;
bacterial metabolite;
fuel additive;
kairomone;
plant metabolite |
pentachlorophenol
PENTA: structure given in first source | 2.08 | 1 | 0 | aromatic fungicide;
chlorophenol;
organochlorine pesticide;
pentachlorobenzenes | human xenobiotic metabolite |
toluene
methylbenzene : Any alkylbenzene that is benzene substituted with one or more methyl groups. | 2.49 | 2 | 0 | methylbenzene;
toluenes;
volatile organic compound | cholinergic antagonist;
fuel additive;
neurotoxin;
non-polar solvent |
carbamazepine
Carbamazepine: A dibenzazepine that acts as a sodium channel blocker. It is used as an anticonvulsant for the treatment of grand mal and psychomotor or focal SEIZURES. It may also be used in the management of BIPOLAR DISORDER, and has analgesic properties.. carbamazepine : A dibenzoazepine that is 5H-dibenzo[b,f]azepine carrying a carbamoyl substituent at the azepine nitrogen, used as an anticonvulsant. | 2.03 | 1 | 0 | dibenzoazepine;
ureas | analgesic;
anticonvulsant;
antimanic drug;
drug allergen;
EC 3.5.1.98 (histone deacetylase) inhibitor;
environmental contaminant;
glutamate transporter activator;
mitogen;
non-narcotic analgesic;
sodium channel blocker;
xenobiotic |
decanoic acid
decanoate : A fatty acid anion 10:0 that is the conjugate base of decanoic acid.. decanoic acid : A C10, straight-chain saturated fatty acid. | 2.05 | 1 | 0 | medium-chain fatty acid;
straight-chain saturated fatty acid | algal metabolite;
anti-inflammatory agent;
antibacterial agent;
human metabolite;
plant metabolite;
volatile oil component |
lauric acid
dodecanoic acid : A straight-chain, twelve-carbon medium-chain saturated fatty acid with strong bactericidal properties; the main fatty acid in coconut oil and palm kernel oil. | 2.05 | 1 | 0 | medium-chain fatty acid;
straight-chain saturated fatty acid | algal metabolite;
antibacterial agent;
plant metabolite |
quinone
benzoquinone : The simplest members of the class of benzoquinones, consisting of cyclohexadiene which is substituted by two oxo groups.. 1,4-benzoquinone : The simplest member of the class of 1,4-benzoquinones, obtained by the formal oxidation of hydroquinone to the corresponding diketone. It is a metabolite of benzene.. quinone : Compounds having a fully conjugated cyclic dione structure, such as that of benzoquinones, derived from aromatic compounds by conversion of an even number of -CH= groups into -C(=O)- groups with any necessary rearrangement of double bonds (polycyclic and heterocyclic analogues are included). | 2.06 | 1 | 0 | 1,4-benzoquinones | cofactor;
human xenobiotic metabolite;
mouse metabolite |
n-hexanal
[no description available] | 2.51 | 2 | 0 | medium-chain fatty aldehyde;
n-alkanal;
saturated fatty aldehyde | human urinary metabolite |
ethane
Ethane: A two carbon alkane with the formula H3C-CH3.. ethane : An alkane comprising of two carbon atoms. | 2.01 | 1 | 0 | alkane;
gas molecular entity | plant metabolite;
refrigerant |
propane
Propane: A three carbon alkane with the formula H3CCH2CH3. | 2.01 | 1 | 0 | alkane;
gas molecular entity | food propellant |
pinacol
pinacol : A glycol that is ethylene glycol in which all four methylene hydrogens have been replaced by methyl groups. | 7.15 | 1 | 0 | glycol | |
butane
butane : A straight chain alkane composed of 4 carbon atoms. | 2.47 | 2 | 0 | alkane;
gas molecular entity | food propellant;
refrigerant |
2-methylpentane
Hexanes: Six-carbon saturated hydrocarbon group of the methane series. Include isomers and derivatives. Various polyneuropathies are caused by hexane poisoning. | 2.03 | 1 | 0 | alkane | |
pentane
Pentanes: Five-carbon saturated hydrocarbon group of the methane series. Include isomers and derivatives.. pentane : A straight chain alkane consisting of 5 carbon atoms. | 2.01 | 1 | 0 | alkane;
volatile organic compound | non-polar solvent;
refrigerant |
n-hexane
hexane : An unbranched alkane containing six carbon atoms. | 2.72 | 3 | 0 | alkane;
volatile organic compound | neurotoxin;
non-polar solvent |
heptanoic acid
heptanoic acid : A C7, straight-chain fatty acid that contributes to the odour of some rancid oils. Used in the preparation of esters for the fragrance industry, and as an additive in cigarettes. | 2.05 | 1 | 0 | medium-chain fatty acid;
straight-chain saturated fatty acid | plant metabolite |
1-hexanol
1-hexanol: RN given refers to parent cpd. hexanol : A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of six carbon atoms.. hexan-1-ol : A primary alcohol that is hexane substituted by a hydroxy group at position 1. | 2.05 | 1 | 0 | hexanol;
primary alcohol | alarm pheromone;
antibacterial agent;
fragrance;
plant metabolite |
heptanol
Heptanol: A colorless liquid with a fragrant odor. It is used as an intermediate, solvent and in cosmetics.. heptanol : A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of seven carbon atoms.. heptan-1-ol : A primary alcohol that is heptane substituted by a hydroxy group at position 1. It has been isolated from Capillipedium parviflorum. | 2.05 | 1 | 0 | heptanol;
primary alcohol | flavouring agent;
fragrance;
gap junctional intercellular communication inhibitor;
plant metabolite |
heptanal
heptanal : An n-alkanal resulting from the oxidation of the alcoholic hydroxy group of heptan-1-ol to the corresponding aldehyde. An endogenous aldehyde coming from membrane lipid oxidation, it is found in the blood of lung cancer patients and has been regarded as a potential biomarker of lung cancer. | 2.05 | 1 | 0 | medium-chain fatty aldehyde;
n-alkanal;
saturated fatty aldehyde | biomarker |
nonane
iotrochotin: toxin from the Caribbean sponge Iotrochota birotulata, which selectively permeabilizes synaptosomes. nonane : A straight chain alkane composed of 9 carbon atoms. | 3.16 | 5 | 0 | alkane | plant metabolite;
volatile oil component |
pelargonic acid
pelargonic acid: K salt acts as cariostatic agent; RN given refers to parent cpd; structure. nonanoic acid : A C9 straight-chain saturated fatty acid which occurs naturally as esters of the oil of pelargonium. Has antifungal properties, and is also used as a herbicide as well as in the preparation of plasticisers and lacquers. | 2.05 | 1 | 0 | medium-chain fatty acid;
straight-chain saturated fatty acid | algal metabolite;
antifeedant;
Daphnia magna metabolite;
plant metabolite |
octyl acetate
octyl acetate : The acetate ester of octan-1-ol. | 2.05 | 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. | 2.49 | 2 | 0 | decanol;
primary alcohol | metabolite;
pheromone;
protic solvent |
decanaldehyde
decanal : A saturated fatty aldehyde formally arising from reduction of the carboxy group of capric acid (decanoic acid). | 2.05 | 1 | 0 | medium-chain fatty aldehyde;
n-alkanal;
saturated fatty aldehyde | antifungal agent;
fragrance;
plant metabolite |
undecanoic acid
undecanoic acid : A straight-chain, eleven-carbon saturated medium-chain fatty acid found in body fluids; the most fungitoxic of the C7:0 - C18:0 fatty acid series.. undecanoate : A medium-chain fatty acid anion that is the conjugate base of undecanoic acid; used in tandem with testosterone cation in the treatment of male hypogonadism. Major species at pH 7.3. | 2.05 | 1 | 0 | medium-chain fatty acid;
straight-chain saturated fatty acid | antifungal agent;
human metabolite |
n-dodecane
dodecane : A straight-chain alkane with 12 carbon atoms. It has been isolated from the essential oils of various plants including Zingiber officinale (ginger). | 3.34 | 6 | 0 | alkane | plant 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. | 2.05 | 1 | 0 | primary alcohol;
undecanol | flavouring agent;
plant metabolite |
undecanal
undecanal : A saturated fatty aldehyde formally arising from reduction of the carboxylic acid group of undecanoic acid. It is a component of essential oils from citrus plants like Citrus reticulata. | 2.05 | 1 | 0 | medium-chain fatty aldehyde;
n-alkanal;
saturated fatty aldehyde | antimycobacterial drug;
plant metabolite;
volatile oil component |
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. | 2.05 | 1 | 0 | dodecanol;
primary alcohol | bacterial metabolite;
cosmetic;
insect attractant;
insecticide;
pheromone;
plant metabolite |
lauryl acetate
[no description available] | 2.05 | 1 | 0 | carboxylic ester | |
1-tridecanol
1-tridecanol: RN given refers to parent cpd. tridecan-1-ol : A long-chain primary fatty alcohol that is tridecane substituted by a hydroxy group at position 1.. tridecanol : A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of thirteen carbon atoms. | 2.05 | 1 | 0 | long-chain primary fatty alcohol;
tridecanol | bacterial metabolite;
human metabolite;
plant metabolite |
myristyl alcohol
myristyl alcohol: RN given refers to parent cpd. tetradecan-1-ol : A long-chain fatty alcohol that is tetradecane substituted by a hydroxy group at position 1.. tetradecanol : A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of fourteen carbon atoms. | 2.05 | 1 | 0 | long-chain primary fatty alcohol;
tetradecanol | pheromone;
plant metabolite;
volatile oil component |
eicosane
icosane : A straight chain alkane composed of 20 carbon atoms. It has been isolated from the leaves of Agave attenuata. | 2.13 | 1 | 0 | long-chain alkane | plant metabolite |
hexanoic acid
hexanoic acid : A C6, straight-chain saturated fatty acid. | 2.05 | 1 | 0 | medium-chain fatty acid;
straight-chain saturated fatty acid | human metabolite;
plant metabolite |
n-heptane
Heptanes: Seven-carbon alkanes with the formula C7H16.. heptane : A straight-chain alkane with seven carbon atoms. It has been found in Jeffrey pine (Pinus jeffreyi). | 2.44 | 2 | 0 | alkane;
volatile organic compound | non-polar solvent;
plant metabolite |
1-nonanol
nonanol : A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of nine carbon atoms.. nonan-1-ol : A nonanol that is nonane substituted by a hydroxy group at position 1. It has been isolated as a component of volatile oils from plants like Hordeum vulgare. | 2.05 | 1 | 0 | nonanol;
primary alcohol | antifungal agent;
flavouring agent;
plant metabolite;
volatile oil component |
tridecanedioic acid
tridecanedioic acid : An alpha,omega-dicarboxylic acid that is undecane substituted by carboxylic acid groups at positions C-1 and C-11. | 2.39 | 2 | 0 | alpha,omega-dicarboxylic acid | 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. | 2.05 | 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 |
n-hexadecane
n-hexadecane: structure. hexadecane : A straight-chain alkane with 16 carbon atoms. It is a component of essential oil isolated from long pepper. | 2.75 | 3 | 0 | long-chain alkane | non-polar solvent;
plant metabolite;
volatile oil component |
octadecane
octadecane: RN given refers to parent cpd. octadecane : A straight-chain alkane carrying 18 carbon atoms. | 2.53 | 2 | 0 | long-chain alkane | bacterial metabolite;
plant metabolite |
2,6-dichloro-4-nitrophenol
[no description available] | 2.6 | 1 | 0 | | |
n-tetradecane
tetradecane : A straight chain alkane consisting of 14 carbon atoms. | 3.15 | 5 | 0 | long-chain alkane | plant metabolite;
volatile oil component |
pentadecane
pentadecane : A straight-chain alkane with 15 carbon atoms. It is a component of volatile oils isolated from plants species like Scandix balansae. | 7.79 | 3 | 0 | long-chain alkane | animal metabolite;
plant metabolite;
volatile oil component |
heptadecane
heptadecane : A straight-chain alkane with 17 carbon atoms. It is a component of essential oils from plants like Opuntia littoralis and Annona squamosa. | 8.21 | 5 | 0 | long-chain alkane | plant metabolite;
volatile oil component |
nonadecane
nonadecane : A straight-chain alkane with 19 carbon atoms. It has been found as a component of essential oils isolated from Artemisia armeniaca. | 2.13 | 1 | 0 | long-chain alkane | plant metabolite;
volatile oil component |
docosane
docosane : A straight-chain alkane with 22 carbon atoms. | 2.13 | 1 | 0 | long-chain alkane | plant metabolite |
tridecanoic acid
tridecanoate : A long-chain fatty acid anion resulting from the removal of a proton from the carboxy group of tridecanoic acid.. tridecanoic acid : A C13 straight-chain saturated fatty acid. | 2.05 | 1 | 0 | long-chain fatty acid;
straight-chain saturated fatty acid | plant metabolite |
undecane
undecane : A straight-chain alkane with 11 carbon atoms. | 2.98 | 4 | 0 | alkane | |
beta-pinene
beta-pinene: alpha-pinene is also available. beta-pinene : An isomer of pinene with an exocyclic double bond. It is a component of essential oils from many plants. | 2.15 | 1 | 0 | pinene | plant metabolite |
decane
decane : A straight-chain alkane with 10 carbon atoms. | 2.98 | 4 | 0 | alkane | |
1-tridecene
[no description available] | 2.13 | 1 | 0 | acyclic olefin | |
technetium
Technetium: The first artificially produced element and a radioactive fission product of URANIUM. Technetium has the atomic symbol Tc, and atomic number 43. All technetium isotopes are radioactive. Technetium 99m (m=metastable) which is the decay product of Molybdenum 99, has a half-life of about 6 hours and is used diagnostically as a radioactive imaging agent. Technetium 99 which is a decay product of technetium 99m, has a half-life of 210,000 years. | 7.02 | 1 | 0 | manganese group element atom | |
cadmium
Cadmium: An element with atomic symbol Cd, atomic number 48, and atomic weight 112.41. It is a metal and ingestion will lead to CADMIUM POISONING.. elemental cadmium : An element in the zinc group of the periodic table with atomic number 48, atomic mass 112, M.P. 321degreeC, and B.P. 765degreeC). An odourless, tasteless, and highly poisonous soft, ductile, lustrous metal with electropositive properties. It has eight stable isotopes: (106)Cd, (108)Cd,(110)Cd, (111)Cd, (112)Cd, (113)Cd, (114)Cd and (116)Cd, with (112)Cd and (114)Cd being the most common. | 7.1 | 1 | 0 | cadmium molecular entity;
zinc group element atom | |
helium
Helium: A noble gas with the atomic symbol He, atomic number 2, and atomic weight 4.003. It is a colorless, odorless, tasteless gas that is not combustible and does not support combustion. It was first detected in the sun and is now obtained from natural gas. Medically it is used as a diluent for other gases, being especially useful with oxygen in the treatment of certain cases of respiratory obstruction, and as a vehicle for general anesthetics. | 2.02 | 1 | 0 | monoatomic helium;
noble gas atom;
s-block element atom | food packaging gas |
myrcene
myrcene: structure in first source. beta-myrcene : A monoterpene that is octa-1,6-diene bearing methylene and methyl substituents at positions 3 and 7 respectively. | 2.15 | 1 | 0 | monoterpene | anabolic agent;
anti-inflammatory agent;
flavouring agent;
fragrance;
plant metabolite;
volatile oil component |
nonanal
nonanal : A saturated fatty aldehyde formally arising from reduction of the carboxy group of nonanoic acid. Metabolite observed in cancer metabolism. | 2.51 | 2 | 0 | medium-chain fatty aldehyde;
n-alkanal;
saturated fatty aldehyde | human metabolite;
plant metabolite |
tetradecanal
tetradecanal : A long-chain fatty aldehyde that is tetradecane in which two hydrogens attached to a terminal carbon are replaced by an oxo group. It is found in coriander. | 2.5 | 2 | 0 | 2,3-saturated fatty aldehyde;
long-chain fatty aldehyde | bacterial metabolite;
plant metabolite |
alkenes
[no description available] | 3.37 | 6 | 0 | | |
delphinidin
Paraffin: A mixture of solid hydrocarbons obtained from petroleum. It has a wide range of uses including as a stiffening agent in ointments, as a lubricant, and as a topical anti-inflammatory. It is also commonly used as an embedding material in histology.. delphinidin chloride : An anthocyanidin chloride that has delphinidin as the cationic counterpart. | 2.43 | 2 | 0 | anthocyanidin chloride | |
diethylphosphorocyanidate
diethylphosphorocyanidate: reagent for solid phase peptide synthesis; structure | 2.6 | 1 | 0 | | |
xylose
xylopyranose: structure in first source | 2.21 | 1 | 0 | D-xylose | |
citral
citral: Xref geranial: geraniol is also available; Xref neral: nerol is also available; vitamin A antagonist; oxygenated monoterpene; inhibits cytosolic dehydrogenases; structure. citral : An enal that consists of octa-2,6-dienal bearing methyl substituents at positions 3 and 7. A mixture of the two geometric isomers geranial and neral, it is the major constituent (75-85%) of oil of lemon grass, the volatile oil of Cymbopogon citratus, or of C. flexuosus. It also occurs in oils of verbena, lemon, and orange. | 2.15 | 1 | 0 | enal;
monoterpenoid;
polyprenal | plant metabolite;
volatile oil component |
sesquiterpenes
[no description available] | 2.15 | 1 | 0 | | |
2-hexenal, z-isomer
2-hexenal: product of lipid peroxidation in the rat liver; a green odor chemical; do not confuse with the hexabarbital synonym, hexenal; RN given refers to cpd without isomeric designation. 2-hexenal : A hexenal having the double bond at the 2-position.. (2E)-hexenal : A 2-hexenal in which the olefinic double bond has E configuration. It occurs naturally in a wide range of fruits, vegetables, and spices. | 2.53 | 2 | 0 | 2-hexenal | antibacterial agent;
flavouring agent;
plant metabolite |
2-heptenal
2-heptenal: RN given refers to cpd without isomeric designation. hept-2-enal : An enal consisting of hept-2-ene having an oxo group at the 1-position.. (E)-hept-2-enal : A monounsaturated fatty aldehyde that is (2E)-hept-2-ene which is carrying an oxo group at position 1. Found in the peel of Malaysian pink and white pomelo peel and in the scent gland secretion of the rice stink bug Oebalus pugnax. | 2.05 | 1 | 0 | enal;
medium-chain fatty aldehyde;
monounsaturated fatty aldehyde | plant metabolite;
uremic toxin |
2-octenal
2-octenal: RN given refers to cpd without isomeric designation. (E)-oct-2-enal : The (E)-isomer of oct-2-enal.. oct-2-enal : An enal consisting of oct-2-ene having an oxo group at the 1-position. | 2.05 | 1 | 0 | oct-2-enal | antifungal agent;
volatile oil component |
2-nonenal, (trans)-isomer
2-nonenal: RN given refers to cpd without isomeric designation. non-2-enal : An enal consisting of non-2-ene having an oxo group at the 1-position.. (E)-non-2-enal : A monounsaturated fatty aldehyde that is (2E)-non-2-ene which is carrying an oxo group at position 1. | 2.05 | 1 | 0 | enal;
medium-chain fatty aldehyde;
monounsaturated fatty aldehyde | plant metabolite |
(2e)-decenal
(2E)-decenal: structure in first source. (2E)-dec-2-enal : A dec-2-enal in which the olefinic double bond has E configuration. | 3.37 | 6 | 0 | 2-decenal | alarm pheromone;
mutagen;
nematicide |
(2e)-undecenal
(2E)-undecenal: structure in first source. (E)-2-undecenal : A 2-undecenal in which the C=C bond has E configuration.. undecenal : A monounsaturated fatty aldehyde that is undecanal which has undergone formal dehydrogenation to introduce a double bond at unspecified position.. 2-undecenal : An undecenal in which the C=C bond is located at the 2-3 position. | 2.05 | 1 | 0 | 2-undecenal | |
4-oxo-(e)-2-hexenal
4-oxo-(E)-2-hexenal: structure in first source. (E)-4-oxohex-2-enal : The enal that is (E)-hex-2-enal substituted with an oxo group at C-4. | 2.78 | 3 | 0 | enal;
enone | |