AromaDb: A Database of Plant's Aroma Molecules

Elemicin Details

: IUPAC Name
:Chemical Class
:CAS Registry Number
487-11-6
:Description

:Fragrance Type
Spice with floral

Physical and Chemical properties

PUBCHEM ID10248
Molecular Weight (mg/mol)208.26
Molecular FormulaC12H16O3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
IUPAC Name
Canonical SMILESC=CCc1cc(OC)c(OC)c(OC)c1
PUBCHEM IUPAC INCHIKEYBPLQKQKXWHCZSS-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-3.011

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.788
EXT CYP2D6#Prediction1

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDANon-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.0449
Ocular IrritancyMild
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
1 487-11-6
2 487-11-6
3 487-11-6
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 487-11-6 Elemicin

Compound Image


2D Structure

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