AromaDb: A Database of Plant's Aroma Molecules

2-Acetyl aniline Details

: IUPAC Name
2-Aminoacetophenone
:Chemical Class
:CAS Registry Number
551-93-9
:Description

:Fragrance Type
spicy, fruity

Physical and Chemical properties

PUBCHEM ID11086
Molecular Weight (mg/mol)135.167
Molecular FormulaC8H9NO
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
IUPAC Name2-Aminoacetophenone
Canonical SMILESCC(=O)c1ccccc1N
PUBCHEM IUPAC INCHIKEYGTDQGKWDWVUKTI-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-2.394

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA35.53
BBB Level3
Absorption Level0
EXT PPB#Prediction1
AlogP980.823
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDASingle-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD501.82099
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionNon-Degradable

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
1 551-93-9 NA NA NA NA NA
2 551-93-9 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 551-93-9 2-Acetyl aniline

Compound Image


2D Structure

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