3,4-Dioxohexane Details
: IUPAC Name
3,4-Hexanedione
:Chemical Class
Alkane
:CAS Registry Number
4437-51-8
:Description
:Fragrance Type
NA
Physical and Chemical properties
PUBCHEM ID | 62539 |
Molecular Weight (mg/mol) | 114.146 |
Molecular Formula | C6H10O2 |
Hydrogen Bond Donor Count | NA |
Hydrogen Bond Acceptor Count | NA |
Rotatable Bond Count | NA |
IUPAC Name | 3,4-Hexanedione |
Canonical SMILES | CCC(=O)C(=O)CC |
PUBCHEM IUPAC INCHIKEY | KVFQMAZOBTXCAZ-UHFFFAOYSA-N |
Solubility Level | 4 |
Vapour Pressure | |
Absorption and Metabolism information
XLOGP3 AA | NA |
CACTVS TPSA | NA |
BBB Level | 2 |
Absorption Level | 0 |
EXT PPB#Prediction | 0 |
AlogP98 | 1.106 |
EXT CYP2D6#Prediction | 0 |
Toxicological Information
Mouse Female FDA | Multi-Carcinogen |
Mouse Male FDA | Multi-Carcinogen |
Rat Female FDA | Multi-Carcinogen |
Rat Male FDA | Multi-Carcinogen |
Ames Prediction | Non-Mutagen |
Developmental / Reproductive Toxicity | Toxic |
Rat Oral LD50 | 1.75483 |
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 | Moderate |
Environmental hazards | not classified |
About Table Headings
Compound Biological Activity
Serial No. | Cas No | Gene Symbol | Organism | Interaction |
Interaction Actions | PubMed Id |
---|
1 |
4437-51-8 |
|
|
|
|
|
Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
---|
1 | | |
|
4437-51-8 |
3,4-Dioxohexane |