AromaDb: A Database of Plant's Aroma Molecules

Benzene Propanoic Acid Details

: IUPAC Name
3-(4-methylsulfonylphenyl)propanoic acid
:Chemical Class
Acid
:CAS Registry Number
387350-46-1
:Description

:Fragrance Type
honey floral

Physical and Chemical properties

PUBCHEM ID2736960
Molecular Weight (mg/mol)228.265
Molecular FormulaC10H12O4S
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
IUPAC Name3-(4-methylsulfonylphenyl)propanoic acid
Canonical SMILESCS(=O)(=O)c1ccc(CCC(=O)O)cc1
PUBCHEM IUPAC INCHIKEYZZZBVBATZOAPQB-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-6.26

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA79.8
BBB Level3
Absorption Level0
EXT PPB#Prediction0
AlogP981.476
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 LD503.02237 g/kg_body_weight
Ocular IrritancyModerate
Hepatotoxic#Prediction0
Effected Human Genes

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 387350-46-1
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 387350-46-1 Benzene Propanoic Acid

Compound Image


2D Structure

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