AromaDb: A Database of Plant's Aroma Molecules

Apiole Details

: IUPAC Name
1-Allyl-2,5-dimethoxy-3,4-methylenedioxybenzene
:Chemical Class
:CAS Registry Number
523-80-8
:Description

:Fragrance Type
NA

Physical and Chemical properties

PUBCHEM ID10659
Molecular Weight (mg/mol)222.244
Molecular FormulaC12H14O4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
IUPAC Name1-Allyl-2,5-dimethoxy-3,4-methylenedioxybenzene
Canonical SMILESC=CCc2cc(OC)c1OCOc1c2OC
PUBCHEM IUPAC INCHIKEYQQRSPHJOOXUALR-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.02
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.573
EXT CYP2D6#Prediction0

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 LD500.153737
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
1 523-80-8
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 523-80-8 Apiole

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Aromita Acacia caven essential oil
2 Anethum graveolens Anethum graveolens essential oil

Compound Image


2D Structure

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(External database - ChemAxon)