AromaDb: A Database of Plant's Aroma Molecules

Benzylcarboxylic acid Details

: IUPAC Name
Phenylaceticacid
:Chemical Class
:CAS Registry Number
103-82-2
:Description

:Fragrance Type
rose

Physical and Chemical properties

PUBCHEM ID999
Molecular Weight (mg/mol)136.152
Molecular FormulaC8H8O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
IUPAC NamePhenylaceticacid
Canonical SMILESO=C(O)Cc1ccccc1
PUBCHEM IUPAC INCHIKEYWLJVXDMOQOGPHL-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-2.461

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA17.07
BBB Level2
Absorption Level0
EXT PPB#Prediction1
AlogP981.494
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 LD500.641377
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
1 103-82-2 PON1 Homo sapiens [Ascorbic Acid co-treated with Copper Sulfate] inhibits the reaction [PON1 protein results in increased hydrolysis of phenylacetic acid] affects^cotreatment|decreases^reaction|increases^hydrolysis 15375178
2 103-82-2 PON1 Homo sapiens [Ascorbic Acid co-treated with ferrous sulfate] inhibits the reaction [PON1 protein results in increased hydrolysis of phenylacetic acid] affects^cotreatment|decreases^reaction|increases^hydrolysis 15375178
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 103-82-2 Benzylcarboxylic acid

Compound Image


2D Structure

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