1,3-Diphenyl-2-propanone Details
: IUPAC Name
1,3-Diphenyl-2-propanone
:Chemical Class
Ketone
:CAS Registry Number
102-04-5
:Description
:Fragrance Type
fruity-almond
Physical and Chemical properties
PUBCHEM ID | 7593 |
Molecular Weight (mg/mol) | 210.277 |
Molecular Formula | C15H14O |
Hydrogen Bond Donor Count | 0 |
Hydrogen Bond Acceptor Count | 3 |
Rotatable Bond Count | 1 |
IUPAC Name | 1,3-Diphenyl-2-propanone |
Canonical SMILES | O=C(Cc1ccccc1)Cc2ccccc2 |
PUBCHEM IUPAC INCHIKEY | YFKBXYGUSOXJGS-UHFFFAOYSA-N |
Solubility Level | 3 |
Vapour Pressure | -3.66 |
Absorption and Metabolism information
XLOGP3 AA | NA |
CACTVS TPSA | 61.52 |
BBB Level | 1 |
Absorption Level | 0 |
EXT PPB#Prediction | 1 |
AlogP98 | 3.294 |
EXT CYP2D6#Prediction | 1 |
Toxicological Information
Mouse Female FDA | Non-Carcinogen |
Mouse Male FDA | Multi-Carcinogen |
Rat Female FDA | Non-Carcinogen |
Rat Male FDA | Non-Carcinogen |
Ames Prediction | Non-Mutagen |
Developmental / Reproductive Toxicity | Toxic |
Rat Oral LD50 | 0.824359 |
Ocular Irritancy | Mild |
Hepatotoxic#Prediction | 0 |
Effected Human Genes | NA |
Ecological Information
Aerobic Biodegradability Prediction | Non-Degradable |
Hazard(s) Identification
Physical hazards | not classified |
Health hazards | None |
Environmental hazards | not classified |
About Table Headings
Compound Biological Activity
Serial No. | Cas No | Gene Symbol | Organism | Interaction |
Interaction Actions | PubMed Id |
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1 |
102-04-5 |
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2 |
102-04-5 |
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