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1-Phenyl-1,2-propanedione Details

: IUPAC Name
1-phenylpropane-1,2-dione
:Chemical Class
:CAS Registry Number
579-07-7
:Description

:Fragrance Type
pungent

Physical and Chemical properties

PUBCHEM ID11363
Molecular Weight (mg/mol)148.163
Molecular FormulaC9H8O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
IUPAC Name1-phenylpropane-1,2-dione
Canonical SMILESCC(=O)C(=O)c1ccccc1
PUBCHEM IUPAC INCHIKEYBVQVLAIMHVDZEL-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA35.53
BBB Level2
Absorption Level0
EXT PPB#Prediction1
AlogP981.446
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD500.840881
Ocular IrritancyMild
Hepatotoxic#Prediction1
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
1 579-07-7 AKR1B8 Rattus norvegicus [AKR1B8 protein co-treated with NADP] affects the reduction of 1-phenyl-1,2-propanedione affects^cotreatment|affects^reduction 18845131
2 579-07-7 AKR1C2 Homo sapiens 1-phenyl-1,2-propanedione results in increased expression of AKR1C2 mRNA increases^expression 20491607
3 579-07-7 CYP1A1 Homo sapiens 1-phenyl-1,2-propanedione results in increased expression of CYP1A1 mRNA increases^expression 20491607
4 579-07-7 DHRS2 Homo sapiens [NADP co-treated with DHRS2 protein] affects the metabolism of 1-phenyl-1,2-propanedione affects^cotreatment|affects^metabolic processing 16685466
5 579-07-7 HMOX1 Homo sapiens 1-phenyl-1,2-propanedione results in increased expression of HMOX1 mRNA increases^expression 20491607
6 579-07-7 MAFF Homo sapiens 1-phenyl-1,2-propanedione results in increased expression of MAFF mRNA increases^expression 20491607
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 579-07-7 1-Phenyl-1,2-propanedione

Compound Image


2D Structure

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