1,10-Dihydronootkatone Details
: IUPAC Name
Dihydronootkatone
:Chemical Class
Ketone
:CAS Registry Number
20489-53-6
:Description
:Fragrance Type
green aroma??????
Physical and Chemical properties
| PUBCHEM ID | 11572085 |
| Molecular Weight (mg/mol) | 220.357 |
| Molecular Formula | C15H24O |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| IUPAC Name | Dihydronootkatone |
| Canonical SMILES | C=C(C)[C@@H]2CC[C@H]1CC(=O)C[C@@H](C)[C@]1(C)C2 |
| PUBCHEM IUPAC INCHIKEY | NMALGKNZYKRHCE-CXTNEJHOSA-N |
| Solubility Level | 2 |
| Vapour Pressure | -2.527 |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | 18.46 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 3.58 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| 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 | 1.13655 |
| Ocular Irritancy | Mild |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | NA |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Moderate |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 20489-53-6 | |||||
| 2 | 20489-53-6 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 20489-53-6 | 1,10-Dihydronootkatone |
Compound Image
2D Structure
Download Sdf File Download PDB File Download MOL File
View Similar Structures (External DB)