AromaDb: A Database of Plant's Aroma Molecules

(E)-Methyl Isoeugenol Details

: IUPAC Name
1,2-dimethoxy-4-[(Z)-prop-1-enyl]benzene
:Chemical Class
Alcohol
:CAS Registry Number
:Description

:Fragrance Type
clove-carnation

Physical and Chemical properties

PUBCHEM ID1549045
Molecular Weight (mg/mol)178.228
Molecular FormulaC11H14O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
IUPAC Name1,2-dimethoxy-4-[(Z)-prop-1-enyl]benzene
Canonical SMILESC/C=C/c1ccc(OC)c(OC)c1
PUBCHEM IUPAC INCHIKEYNNWHUJCUHAELCL-PLNGDYQASA-N
Solubility Level3
Vapour Pressure -2.285

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA18.5
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.751
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD504.09496 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 Moderate
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 (E)-Methyl Isoeugenol

Compound Image


2D Structure

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(External database - ChemAxon)