AromaDb: A Database of Plant's Aroma Molecules

Benzyl isoeugenol Details

: IUPAC Name
Isoeugenylbenzylether
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
rose

Physical and Chemical properties

PUBCHEM ID764139
Molecular Weight (mg/mol)254.331
Molecular FormulaC17H18O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
IUPAC NameIsoeugenylbenzylether
Canonical SMILESC/C=C/c2ccc(OCc1ccccc1)c(OC)c2
PUBCHEM IUPAC INCHIKEYYKSSSKBJDZDZTD-XVNBXDOJSA-N
Solubility Level2
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA17.07
BBB Level0
Absorption Level0
EXT PPB#Prediction1
AlogP984.334
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 ToxicityToxic
Rat Oral LD504.95628
Ocular IrritancyMild
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

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

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 Benzyl isoeugenol

Compound Image


2D Structure

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