AromaDb: A Database of Plant's Aroma Molecules

2-Azacycloheptanone Details

: IUPAC Name
1,6-Hexalactam
:Chemical Class
:CAS Registry Number
123-75-1
:Description

:Fragrance Type
spicy aroma

Physical and Chemical properties

PUBCHEM ID7768
Molecular Weight (mg/mol)113.161
Molecular FormulaC4H9N
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
IUPAC Name1,6-Hexalactam
Canonical SMILESC1CCNC1
PUBCHEM IUPAC INCHIKEYRWRDLPDLKQPQOW-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure1.622

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA60.69
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP980.541
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD500.623093
Ocular IrritancyModerate
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards None
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 123-75-1 HRH3 Homo sapiens pyrrolidine binds to and results in decreased activity of HRH3 protein affects^binding|decreases^activity 17169555
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 123-75-1 2-Azacycloheptanone

Compound Image


2D Structure

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