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Ethyl-3-Phenylpropionate Details

: IUPAC Name
ethyl 3-phenylpropanoate
:Chemical Class
:CAS Registry Number
2021-28-5
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID16237
Molecular Weight (mg/mol)178.228
Molecular FormulaC11H14O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
IUPAC Nameethyl 3-phenylpropanoate
Canonical SMILESCCOC(=O)CCc1ccccc1
PUBCHEM IUPAC INCHIKEYJAGZUIGGHGTFHO-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.78

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.525
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDANon-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD509.96454 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Moderate
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 2021-28-5
2 2021-28-5 ATAD5 qHTS assay for small molecules that induce genotoxicity in human embryonic kidney cells expressing luciferase-tagged ATAD5 Active
3 2021-28-5 TP53 qHTS assay for small molecule agonists of the p53 signaling pathway Active
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 2021-28-5 Ethyl-3-Phenylpropionate

Compound Image


2D Structure

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