AromaDb: A Database of Plant's Aroma Molecules

Benzoyl eugenol Details

: IUPAC Name
Eugenylbenzoate
:Chemical Class
:CAS Registry Number
531-26-0
:Description

:Fragrance Type
Balsamic

Physical and Chemical properties

PUBCHEM ID62362
Molecular Weight (mg/mol)268.315
Molecular FormulaC17H16O3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
IUPAC NameEugenylbenzoate
Canonical SMILESC=CCc2ccc(OC(=O)c1ccccc1)c(OC)c2
PUBCHEM IUPAC INCHIKEYZOGNBLKDKPCKGB-UHFFFAOYSA-N
Solubility Level2
Vapour Pressure-5.265

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP984.253
EXT CYP2D6#Prediction1

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDANon-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.96113
Ocular IrritancyNone
Hepatotoxic#Prediction1
Effected Human GenesNA

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
1 531-26-0
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 531-26-0 Benzoyl eugenol

Compound Image


2D Structure

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