| Substance | Relationship Strength | Studies | Trials | Classes | Roles |
|---|
naphthalene
[no description available] | 2.02 | 1 | 0 | naphthalenes;
ortho-fused bicyclic arene | apoptosis inhibitor;
carcinogenic agent;
environmental contaminant;
mouse metabolite;
plant metabolite;
volatile oil component |
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 | 1 | 0 | aminonaphthalene;
naphthalenesulfonic acid | fluorescent probe |
benzoxazolone
benzoxazolone: RN given refers to parent cpd; structure. 2-benzoxazolinone : A member of the class of benzoxazoles that is 2,3-dihydro-1,3-benzoxazole carrying an oxo group at position 2. | 2.02 | 1 | 0 | benzoxazole | allelochemical;
phytoalexin |
1-methylnaphthalene
1-methylnaphthalene : A methylnaphthalene carrying a methyl substituent at position 1. | 2.02 | 1 | 0 | methylnaphthalene | carcinogenic agent;
plant metabolite |
1-chloronaphthalene
1-chloronaphthalene: word preservative; in xylamon the active ingredient is 60% 1-chloronaphthalene; structure in Merck Index, 9th ed, #2126 | 2.02 | 1 | 0 | | |
1-naphthol
1-naphthol: RN given refers to parent cpd. 1-naphthol : A naphthol carrying a hydroxy group at position 1.. hydroxynaphthalene : Any member of the class of naphthalenes that is naphthalene carrying one or more hydroxy groups. | 2.02 | 1 | 0 | naphthol | genotoxin;
human xenobiotic metabolite |
2-methylnaphthalene
2-methylnaphthalene: RN given refers to parent cpd. 2-methylnaphthalene : A methylnaphthalene carrying a methyl substituent at position 2. | 2.02 | 1 | 0 | methylnaphthalene | |
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. | 2.02 | 1 | 0 | quinolines | |
diphenyl
diphenyl: RN given refers to unlabeled cpd; structure | 2.02 | 1 | 0 | aromatic fungicide;
benzenes;
biphenyls | antifungal agrochemical;
antimicrobial food preservative |
2-methoxynaphthalene
[no description available] | 2.02 | 1 | 0 | naphthalenes | |
4-butyrolactone
4-Butyrolactone: One of the FURANS with a carbonyl thereby forming a cyclic lactone. It is an endogenous compound made from gamma-aminobutyrate and is the precursor of gamma-hydroxybutyrate. It is also used as a pharmacological agent and solvent.. tetrahydrofuranone : Any oxolane having an oxo- substituent at any position on the tetrahydrofuran ring.. gamma-butyrolactone : A butan-4-olide that is tetrahydrofuran substituted by an oxo group at position 2. | 5.07 | 12 | 0 | butan-4-olide | metabolite;
neurotoxin |
n-butylbenzene
butylbenzene : An alkylbenzene that is benzene substituted by a butyl group at position 1. | 2.02 | 1 | 0 | alkylbenzene | |
xi-gamma-Undecalactone
[no description available] | 2.02 | 1 | 0 | lactone | |
gamma-valerolactone
gamma-valerolactone: metabolite of n-hexane; RN given refers to cpd with methyl moiety in position 5. gamma-valerolactone : A butan-4-olide that is dihydrofuran-2(3H)-one substituted by a methyl group at position 5. It has been found in the urine samples of humans exposed to n-hexane. | 2.46 | 2 | 0 | butan-4-olide | flavouring agent;
human xenobiotic metabolite |
2-naphthol
2-naphthol: RN given refers to parent cpd. 2-naphthol : A naphthol carrying a hydroxy group at position 2.. naphthols : Any hydroxynaphthalene derivative that has a single hydroxy substituent. | 2.02 | 1 | 0 | naphthol | antinematodal drug;
genotoxin;
human urinary metabolite;
human xenobiotic metabolite;
mouse metabolite;
radical scavenger |
indan
indan: structure in first source. indane : An ortho-fused bicyclic hydrocarbon consisting of a benzene ring fused to a cyclopentane ring; a high-boiling (176 (o)C) colourless liquid. | 2.02 | 1 | 0 | indanes;
ortho-fused bicyclic hydrocarbon | |
coumaran
2,3-dihydrobenzofuran : A member of the class of 1-benzofurans that is the 2,3-dihydroderivative of benzofuran. | 2.02 | 1 | 0 | 1-benzofurans | metabolite |
caprolactone
hexano-6-lactone : A epsilon-lactone that is oxepane substituted by an oxo group at position 2. | 2.02 | 1 | 0 | epsilon-lactone | |
1,4-dimethylnaphthalene
1,4-dimethylnaphthalene : A dimethylnaphthalene carrying methyl groups at positions 1 and 4. | 2.02 | 1 | 0 | dimethylnaphthalene | |
1,2-dimethylnaphthalene
1,2-dimethylnaphthalene : A dimethylnaphthalene carrying methyl groups at positions 1 and 2.. dimethylnaphthalene : Any member of the class of naphthalenes carrying two methyl groups at unspecified positions. | 2.02 | 1 | 0 | dimethylnaphthalene | |
1,6-dimethylnaphthalene
1,6-dimethylnaphthalene: structure in first source | 2.02 | 1 | 0 | dimethylnaphthalene | |
2,6-dimethylnaphthalene
2,6-dimethylnaphthalene: RN given refers to parent cpd. 2,6-dimethylnaphthalene : A dimethylnaphthalene carrying methyl groups at positions 2 and 6. | 2.02 | 1 | 0 | dimethylnaphthalene | environmental contaminant |
3-methylquinoline
[no description available] | 2.02 | 1 | 0 | methylquinoline | xenobiotic |
4-hexanolide
gamma-caprolactone : A gamma-lactone that is oxolan-2-one substituted by an ethyl group at position 5. | 2.02 | 1 | 0 | butan-4-olide | human blood serum metabolite |
decan-4-olide
gamma-decalactone : A gamma-lactone that is oxolan-2-one substituted by a hexyl group at position 5. | 2.47 | 2 | 0 | gamma-lactone;
tetrahydrofuranone | anticonvulsant;
flavouring agent;
food additive |
2,6-dimethylquinoline
2,6-dimethylquinoline: from roots of Peucedanum praeruptorum II | 2.02 | 1 | 0 | | |
4-chlorobiphenyl
4-chlorobiphenyl : A monochlorobiphenyl carrying a chloro substituent at position 4. | 2.02 | 1 | 0 | monochlorobiphenyl | |
4-anisaldehyde
4-anisaldehyde: RN given refers to cpd with specified locants for methoxy moieties; structure in Merck, 9th ed, #696. p-methoxybenzaldehyde : A member of the class of benzaldehydes consisting of benzaldehyde itself carrying a methoxy substituent at position 4. | 2.02 | 1 | 0 | benzaldehydes | bacterial metabolite;
human urinary metabolite;
insect repellent;
plant metabolite |
alkenes
[no description available] | 2.11 | 1 | 0 | | |
2(3h)-benzofuranone
2(3H)-benzofuranone: structure in first source | 2.02 | 1 | 0 | | |
nicotine
(S)-nicotine : A 3-(1-methylpyrrolidin-2-yl)pyridine in which the chiral centre has S-configuration. The naturally occurring and most active enantiomer of nicotine, isolated from Nicotiana tabacum. | 2.02 | 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 |
caprylates
Caprylates: Derivatives of caprylic acid. Included under this heading are a broad variety of acid forms, salts, esters, and amides that contain a carboxy terminated eight carbon aliphatic structure.. octanoate : A straight-chain saturated fatty acid anion that is the conjugate base of octanoic acid (caprylic acid); believed to block adipogenesis. | 2.11 | 1 | 0 | fatty acid anion 8:0;
straight-chain saturated fatty acid anion | human metabolite;
Saccharomyces cerevisiae metabolite |
2-chlorobiphenyl
2-chlorobiphenyl: RN from Toxlit. 2-chlorobiphenyl : A monochlorobiphenyl carrying a single chloro substituent at position 2.. monochlorobiphenyl : A chlorobiphenyl carrying a single chloro substituent at unspecified position.. chlorobiphenyl : A chloroarene that consists of a biphenyl skeleton substituted by one or more chloro groups. | 2.02 | 1 | 0 | monochlorobiphenyl | |
10-ketostearic acid
10-ketostearic acid: structure in first source | 2.25 | 1 | 0 | long-chain fatty acid | |
alpha-copaene
alpha-copaene: from Olea europaea; structure in first source. alpha-copaene : A sesquiterpene that is tricyclo[4.4.0.0(2,7)]dec-3-ene bearing an isopropyl substituent at position 8 and two methyl substituents at positions 1 and 3 (the 1S,6S,7S,8S-diastereomer). | 2.11 | 1 | 0 | | |
oleic acid
Oleic Acid: An unsaturated fatty acid that is the most widely distributed and abundant fatty acid in nature. It is used commercially in the preparation of oleates and lotions, and as a pharmaceutical solvent. (Stedman, 26th ed). oleic acid : An octadec-9-enoic acid in which the double bond at C-9 has Z (cis) stereochemistry. | 2.66 | 2 | 0 | octadec-9-enoic acid | antioxidant;
Daphnia galeata metabolite;
EC 3.1.1.1 (carboxylesterase) inhibitor;
Escherichia coli metabolite;
mouse metabolite;
plant metabolite;
solvent |
sesquiterpenes
[no description available] | 2.11 | 1 | 0 | | |
cotinine
Cotinine: The N-glucuronide conjugate of cotinine is a major urinary metabolite of NICOTINE. It thus serves as a biomarker of exposure to tobacco SMOKING. It has CNS stimulating properties.. (-)-cotinine : An N-alkylpyrrolidine that consists of N-methylpyrrolidinone bearing a pyridin-3-yl substituent at position C-5 (the 5S-enantiomer). It is an alkaloid commonly found in Nicotiana tabacum. | 2.02 | 1 | 0 | N-alkylpyrrolidine;
pyridines;
pyrrolidin-2-ones;
pyrrolidine alkaloid | antidepressant;
biomarker;
human xenobiotic metabolite;
plant metabolite |
linoleic acid
Linoleic Acid: A doubly unsaturated fatty acid, occurring widely in plant glycosides. It is an essential fatty acid in mammalian nutrition and is used in the biosynthesis of prostaglandins and cell membranes. (From Stedman, 26th ed). linoleic acid : An octadecadienoic acid in which the two double bonds are at positions 9 and 12 and have Z (cis) stereochemistry. | 2.66 | 2 | 0 | octadecadienoic acid;
omega-6 fatty acid | algal metabolite;
Daphnia galeata metabolite;
plant metabolite |
alpha-linolenic acid
linolenic acid : A two-membered subclass of octadecatrienoic acid comprising the (9Z,12Z,15Z)- and (6Z,9Z,12Z)-isomers. Linolenic acids are nutrients essential to the formation of prostaglandins and are also used in making paints and synthetic resins.. linolenate : A polyunsaturated fatty acid anion obtained by deprotonation of the carboxy group of either alpha- or gamma-linolenic acid. | 2.25 | 1 | 0 | linolenic acid;
omega-3 fatty acid | micronutrient;
mouse metabolite;
nutraceutical |
(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. | 2.11 | 1 | 0 | 2-decenal | alarm pheromone;
mutagen;
nematicide |
caryophyllene
caryophyllene: RN given refers to cpd without isomeric designation; structure given in first source | 2.11 | 1 | 0 | | |
10-hydroxystearic acid
10-hydroxystearic acid: structure given in first source; see also record for 10(9)-hydroxystearic acid. 10-hydroxyoctadecanoic acid : A hydroxy fatty acid that is octadecanoic acid carrying a hydroxy group at position 10. | 2.08 | 1 | 0 | hydroxy fatty acid;
long-chain fatty acid | bacterial xenobiotic metabolite |
10-hydroxy-12-octadecenoic acid
10-hydroxy-12-octadecenoic acid: RN given refers to cpd with unspecified double bond locant; RN for cpd with double bond in position 12 not in Chemline 3/84 | 2.1 | 1 | 0 | | |