2,6-Dimethyl-3,4,5-trithiaheptane Details
:
IUPAC Name
Diisopropyltrisulfide
:Chemical Class
Alkane
:CAS Registry Number
5943-34-0
:Description
:Fragrance Type
garlic-like aroma
Physical and Chemical properties
| PUBCHEM ID | 80046 |
| Molecular Weight (g/mol) | 182.376 |
| Molecular Formula | C6H14S3 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| IUPAC Name | Diisopropyltrisulfide |
| Canonical SMILES | CC(C)SSSC(C)C |
| PUBCHEM IUPAC INCHIKEY | WUZSBMCRYUJOEU-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -1.021 |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | 17.07 |
| BBB Level | 0 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 3.428 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Non-Carcinogen |
| Rat Male FDA | Multi-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 0.593839 |
| Ocular Irritancy | Mild |
| 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. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 5943-34-0 | |||||
| 2 | 5943-34-0 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 5943-34-0 | 2,6-Dimethyl-3,4,5-trithiaheptane |
Compound Image
2D Structure
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