AromaDb: A Database of Plant's Aroma Molecules

2-Acetylpyrrole Details

: IUPAC Name
Methyl2-pyrrolylketone
:Chemical Class
:CAS Registry Number
1072-83-9
:Description

:Fragrance Type
licorice-like aroma

Physical and Chemical properties

PUBCHEM ID14079
Molecular Weight (mg/mol)109.129
Molecular FormulaC6H7NO
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
IUPAC NameMethyl2-pyrrolylketone
Canonical SMILESCC(=O)c1ccc[nH]1
PUBCHEM IUPAC INCHIKEYIGJQUJNPMOYEJY-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-2.122

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA17.07
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP980.955
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDASingle-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionMutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD500.195457
Ocular IrritancySevere
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

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 1072-83-9 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 1072-83-9 2-Acetylpyrrole

Compound Image


2D Structure

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