Sclareolide Details
:
IUPAC Name
Sclareolide
:Chemical Class
:CAS Registry Number
564-20-5
:Description
:Fragrance Type
Woody aroma??
Physical and Chemical properties
| PUBCHEM ID | 929262 |
| Molecular Weight (g/mol) | 250.384 |
| Molecular Formula | C16H26O2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 6 |
| IUPAC Name | Sclareolide |
| Canonical SMILES | CC1(C)CCC[C@@]3(C)[C@H]1CC[C@@]2(C)OC(=O)C[C@@H]23 |
| PUBCHEM IUPAC INCHIKEY | IMKJGXCIJJXALX-SHUKQUCYSA-N |
| Solubility Level | 2 |
| Vapour Pressure | -2.968 |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | 17.07 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 3.495 |
| 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 | 5.13091 |
| Ocular Irritancy | Moderate |
| 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 | 564-20-5 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 564-20-5 | Sclareolide |
Compound Image
2D Structure
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