AromaDb: A Database of Plant's Aroma Molecules

Isoeugenol Details

: IUPAC Name
2-methoxy-4-[(E)-prop-1-enyl]phenol
:Chemical Class
:CAS Registry Number
5932-68-3
:Description

:Fragrance Type
Flower

Physical and Chemical properties

PUBCHEM ID853433
Molecular Weight (mg/mol)164.201
Molecular FormulaC10H12O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
IUPAC Name2-methoxy-4-[(E)-prop-1-enyl]phenol
Canonical SMILESC/C=C/c1ccc(O)c(OC)c1
PUBCHEM IUPAC INCHIKEYBJIOGJUNALELMI-ONEGZZNKSA-N
Solubility Level3
Vapour Pressure-2.185

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA29.5
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.525
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 LD502.0154 g/kg_body_weight
Ocular IrritancyMild
Hepatotoxic#Prediction0
Effected Human GenesUGT2B28,UGT2B17,DSPP,TRPV1,ALOX5,EPHX2,TYR,SOD1,XDH,CAT,PTGS2,UGT2B15,TRPV3,MDH2,POR,CYP1B1,CYCS,CYP1A2,CYP1A1,EPHX1,CASP3,SOD2,ALOX12,E2F1

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

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

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 5932-68-3
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 5932-68-3 Isoeugenol

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Vetiver, Khus Dharni Vetiver zizanoides Dharni essential oil
2 Clove basil, African basil Ocimum gratissimum essential oil

Compound Image


2D Structure

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(External database - ChemAxon)