PUBCHEM ID | 5365976 |
Molecular Weight (mg/mol) | 232.368 |
Molecular Formula | C16H24O |
Hydrogen Bond Donor Count | 1 |
Hydrogen Bond Acceptor Count | 1 |
Rotatable Bond Count | 2 |
IUPAC Name | |
Canonical SMILES | C=CCCC(=O)/C=C/[C@@H]1/C(C)=CCCC1(C)C |
PUBCHEM IUPAC INCHIKEY | FXCYGAGBPZQRJE-AUECHBEKSA-N |
Solubility Level | 2 |
Vapour Pressure | -3.218 |
XLOGP3 AA | NA |
CACTVS TPSA | 26.02 |
BBB Level | 0 |
Absorption Level | 0 |
EXT PPB#Prediction | 1 |
AlogP98 | 4.349 |
EXT CYP2D6#Prediction | 0 |
Mouse Female FDA | Multi-Carcinogen |
Mouse Male FDA | Multi-Carcinogen |
Rat Female FDA | Single-Carcinogen |
Rat Male FDA | Multi-Carcinogen |
Ames Prediction | Non-Mutagen |
Developmental / Reproductive Toxicity | Toxic |
Rat Oral LD50 | 1.14759 |
Ocular Irritancy | Mild |
Hepatotoxic#Prediction | 0 |
Effected Human Genes | NA |
Aerobic Biodegradability Prediction | Degradable |
Physical hazards | not classified |
Health hazards | Moderate |
Environmental hazards | not classified |
Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
---|---|---|---|---|---|---|
1 |
Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
---|---|---|---|---|---|
1 | Allyl-alpha-ionone |