AromaDb: A Database of Plant's Aroma Molecules

Benzylacetic acid Details

: IUPAC Name
3-Phenylpropionicacid
:Chemical Class
:CAS Registry Number
501-52-0
:Description

:Fragrance Type
balsamic

Physical and Chemical properties

PUBCHEM ID107
Molecular Weight (mg/mol)150.179
Molecular FormulaC9H10O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
IUPAC Name3-Phenylpropionicacid
Canonical SMILESO=C(O)CCc1ccccc1
PUBCHEM IUPAC INCHIKEYXMIIGOLPHOKFCH-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level2
Absorption Level0
EXT PPB#Prediction1
AlogP981.95
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDANon-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD501.92615
Ocular IrritancySevere
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
1 501-52-0 PTGS2 Homo sapiens 3-phenylpropionic acid results in decreased expression of PTGS2 protein decreases^expression 16177193
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 501-52-0 Benzylacetic acid

Compound Image


2D Structure

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