PUBCHEM ID | 71586808 |
Molecular Weight (mg/mol) | 216.325 |
Molecular Formula | C15H20O |
Hydrogen Bond Donor Count | 0 |
Hydrogen Bond Acceptor Count | 2 |
Rotatable Bond Count | 2 |
IUPAC Name | Dehydronootkatone |
Canonical SMILES | C=C(C)[C@@H]2/C=CC1=CC(=O)C[C@@H](C)[C@]1(C)C2 |
PUBCHEM IUPAC INCHIKEY | PHRADXUJOZKVDN-JMSVASOKSA-N |
Solubility Level | 2 |
Vapour Pressure | -3.592 |
XLOGP3 AA | NA |
CACTVS TPSA | 25.78 |
BBB Level | 1 |
Absorption Level | 0 |
EXT PPB#Prediction | 1 |
AlogP98 | 3.307 |
EXT CYP2D6#Prediction | 0 |
Mouse Female FDA | Single-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 | 0.783965 |
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 | 5090-63-1 | |||||
2 | 5090-63-1 |
Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
---|---|---|---|---|---|
1 | 5090-63-1 | 8,9-Didehydronootkatone |