AromaDb: A Database of Plant's Aroma Molecules

2-Acetylpyrazine Details

: IUPAC Name
:Chemical Class
:CAS Registry Number
22047-25-2
:Description

:Fragrance Type
popcorn

Physical and Chemical properties

PUBCHEM ID30914
Molecular Weight (mg/mol)122.128
Molecular FormulaC6H6N2O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
IUPAC Name
Canonical SMILESCC(=O)c1cnccn1
PUBCHEM IUPAC INCHIKEYDBZAKQWXICEWNW-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-1.144

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA32.86
BBB Level3
Absorption Level1
EXT PPB#Prediction0
AlogP98-0.303
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDASingle-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD500.633608
Ocular IrritancySevere
Hepatotoxic#Prediction1
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 22047-25-2
2 22047-25-2
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 22047-25-2 2-Acetylpyrazine

Compound Image


2D Structure

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