AromaDb: A Database of Plant's Aroma Molecules

Erucic Acid Details

: IUPAC Name
(Z)-docos-13-enoic acid
:Chemical Class
:CAS Registry Number
112-86-7
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID5281116
Molecular Weight (mg/mol)338.568
Molecular FormulaC22H42O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count19
IUPAC Name(Z)-docos-13-enoic acid
Canonical SMILESCCCCCCCC/C=C/CCCCCCCCCCCC(=O)O
PUBCHEM IUPAC INCHIKEYDPUOLQHDNGRHBS-KTKRTIGZSA-N
Solubility Level1
Vapour Pressure-7.416

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA37.3
BBB Level4
Absorption Level3
EXT PPB#Prediction1
AlogP988.685
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD5010.2778 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Moderate
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 112-86-7
2 112-86-7 KAT2A Homo sapiens qHTS Assay for Inhibitors of GCN5L2 Active
3 112-86-7 POLK Homo sapiens qHTS for Inhibitors of Polymerase Kappa Active
4 112-86-7 PPARG Homo sapiens Displacement of [3H]BRL49653 from Homo sapiens (human) PPARgamma receptor by scintillation proximity assay Active
5 112-86-7 PPARD Homo sapiens Displacement of [3H]GW2433 from Homo sapiens (human) PPARdelta receptor by scintillation proximity assay Active
6 112-86-7 PPARA Homo sapiens Displacement of [3H]GW2331 from Homo sapiens (human) PPARalpha receptor by scintillation proximity assay Active
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 112-86-7 Erucic Acid

Compound Image


2D Structure

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