AromaDb: A Database of Plant's Aroma Molecules

Dillapiole Details

: IUPAC Name
4,5-dimethoxy-6-prop-2-enyl-1,3-benzodioxole
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID10231
Molecular Weight (mg/mol)222.237
Molecular FormulaC12H14O4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
IUPAC Name4,5-dimethoxy-6-prop-2-enyl-1,3-benzodioxole
Canonical SMILESC=CCc2cc1OCOc1c(OC)c2OC
PUBCHEM IUPAC INCHIKEYLIKYNOPXHGPMIH-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA2.7
CACTVS TPSA36.9
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 ToxicityNon-Toxic
Rat Oral LD500.165473 g/kg_body_weight
Ocular IrritancyMild
Hepatotoxic#Prediction1
Effected Human Genes

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 Dillapiole

Compound Image


2D Structure

Download




Download Sdf File Download PDB File Download MOL File
View Similar Structures