AromaDb: A Database of Plant's Aroma Molecules

2,3-Dimethylbenzofuran Details

: IUPAC Name
:Chemical Class
:CAS Registry Number
3782-00-1
:Description

:Fragrance Type
spicy aroma??

Physical and Chemical properties

PUBCHEM ID2734646
Molecular Weight (mg/mol)146.19
Molecular FormulaC10H10O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
IUPAC Name
Canonical SMILESCc2oc1ccccc1c2C
PUBCHEM IUPAC INCHIKEYYGBXXWTZWLALGR-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.772

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA25.78
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.765
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDASingle-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionMutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD500.975014
Ocular IrritancySevere
Hepatotoxic#Prediction1
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionNon-Degradable

Hazard(s) Identification

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

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 3782-00-1
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 3782-00-1 2,3-Dimethylbenzofuran

Compound Image


2D Structure

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