Chlorochrymorin Details
:
IUPAC Name
(1S,2S,4S,8S,9S,10R,11R,12S)-11-chloro-10-hydroxy-2-[(1S)-1-hydroxyethyl]-10-methyl-5-methylidene-7,13-dioxatetracyclo[7.4.0.01,12.04,8]tridecan-6-one
:Chemical Class
Sesquiterpene
:CAS Registry Number
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 442178 |
| CAS Registry Number | 0.0 |
| Aroma Threshold | 0.0 |
| Molecular Weight (g/mol) | 314.76 |
| Molecular Formula | C15H19ClO5 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 1 |
| IUPAC Name | (1S,2S,4S,8S,9S,10R,11R,12S)-11-chloro-10-hydroxy-2-[(1S)-1-hydroxyethyl]-10-methyl-5-methylidene-7,13-dioxatetracyclo[7.4.0.01,12.04,8]tridecan-6-one |
| Canonical SMILES | "C[C@@H]([C@@H]1C[C@@H]2[C@@H]([C@@H]3[C@]14[C@H](O4)[C@H]([C@]3(C)O)Cl)OC(=O)C2=C)O " |
| PUBCHEM IUPAC INCHIKEY | VTKBHHKUNBJMHE-HWXSHQRMSA-N |
| Solubility Level | 3 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 0.6 |
| CACTVS TPSA | "79.3 Ų " |
| BBB Level | 3 |
| Absorption Level | 0 |
| EXT PPB#Prediction | FALSE |
| AlogP98 | 0.487 |
| EXT CYP2D6#Prediction | FALSE |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Single-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 0.446156 g/kg_body_weight |
| Ocular Irritancy | Moderate |
| Hepatotoxic#Prediction | TRUE |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Mild |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|
Compound Image
2D Structure
Download Sdf File Download PDB File Download MOL File
View Similar Structures (External DB)