AromaDb: A Database of Plant's Aroma Molecules

1-3,4-Dihydro-2H-pyroll-5-yl-1-propanone Details

: IUPAC Name
2-Propionylpyrroline
:Chemical Class
Ketone
:CAS Registry Number
133447-37-7
:Description

:Fragrance Type
Fishy aroma??????

Physical and Chemical properties

PUBCHEM ID529251
Molecular Weight (mg/mol)125.172
Molecular FormulaC7H11NO
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count8
IUPAC Name2-Propionylpyrroline
Canonical SMILESCCC(=O)/C1=N/CCC1
PUBCHEM IUPAC INCHIKEYOVNCGQSYSSYBPO-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-0.944

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA20.23
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP980.955
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD500.481235
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 133447-37-7
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 133447-37-7 1-3,4-Dihydro-2H-pyroll-5-yl-1-propanone

Compound Image


2D Structure

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