AromaDb: A Database of Plant's Aroma Molecules

3-Aminopropanoic acid Details

: IUPAC Name
beta-Alanine
:Chemical Class
:CAS Registry Number
1334-82-3
:Description

:Fragrance Type
NA

Physical and Chemical properties

PUBCHEM ID239
Molecular Weight (mg/mol)89.096
Molecular FormulaC10H14O3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
IUPAC Namebeta-Alanine
Canonical SMILESCCCCCOC(=O)c1ccco1
PUBCHEM IUPAC INCHIKEYBGJZMKPSRLHMME-UHFFFAOYSA-N
Solubility Level5
Vapour Pressure-1.816

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA39.44
BBB Level3
Absorption Level0
EXT PPB#Prediction0
AlogP98-0.918
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDASingle-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD500.992103
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 1334-82-3
2 1334-82-3
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 1334-82-3 3-Aminopropanoic acid

Compound Image


2D Structure

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