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 ID | 11363 |
| Molecular Weight (g/mol) | 148.163 |
| Molecular Formula | C9H8O2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| IUPAC Name | 1-phenylpropane-1,2-dione |
| Canonical SMILES | CC(=O)C(=O)c1ccccc1 |
| PUBCHEM IUPAC INCHIKEY | BVQVLAIMHVDZEL-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | 35.53 |
| BBB Level | 2 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 1.446 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Non-Carcinogen |
| Rat Male FDA | Single-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 0.840881 |
| Ocular Irritancy | Mild |
| Hepatotoxic#Prediction | 1 |
| Effected Human Genes | NA |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | None |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed 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 | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 579-07-7 | 1-Phenyl-1,2-propanedione |
Compound Image
2D Structure
Download Sdf File Download PDB File Download MOL File
View Similar Structures (External DB)