di-sec-Butyl disulfide Details
:
IUPAC Name
NA
:Chemical Class
:CAS Registry Number
:Description
:Fragrance Type
sulphureous aroma??????
Physical and Chemical properties
| PUBCHEM ID | 94314 |
| CAS Registry Number | 0.0 |
| Aroma Threshold | 0.0 |
| Molecular Weight (g/mol) | 178.364 |
| Molecular Formula | C8H18S2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 7 |
| IUPAC Name | |
| Canonical SMILES | CC[C@@H](C)SS[C@H](C)CC |
| PUBCHEM IUPAC INCHIKEY | QTWKINKGAHTPFJ-HTQZYQBOSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -0.817 |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | 43.37 |
| BBB Level | 0 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 3.885 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Multi-Carcinogen |
| Rat Male FDA | Multi-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 0.865601 |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | 1 |
| Effected Human Genes | NA |
Ecological Information
| Aerobic Biodegradability Prediction | Non-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) |
|---|---|---|---|---|---|
| 1 | di-sec-Butyl disulfide |
Compound Image
2D Structure
Download Sdf File Download PDB File Download MOL File
View Similar Structures (External DB)