Diethyl disulfide Details
:
IUPAC Name
:Chemical Class
:CAS Registry Number
110-81-6
:Description
:Fragrance Type
cabbage
Physical and Chemical properties
| PUBCHEM ID | 8077 |
| Molecular Weight (g/mol) | 122.256 |
| Molecular Formula | C4H10S2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| IUPAC Name | |
| Canonical SMILES | CCSSCC |
| PUBCHEM IUPAC INCHIKEY | CETBSQOFQKLHHZ-UHFFFAOYSA-N |
| Solubility Level | 4 |
| Vapour Pressure | 0.782 |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | 9.23 |
| BBB Level | 1 |
| Absorption Level | 1 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 2.083 |
| 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 | 0.900026 |
| Ocular Irritancy | Moderate |
| 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 | 110-81-6 | |||||
| 2 | 110-81-6 | ATAD5 | Homo sapiens | qHTS assay for small molecules that induce genotoxicity in human embryonic kidney cells expressing luciferase-tagged ATAD5: Summary | Inactive | |
| 3 | 110-81-6 | |||||
| 4 | 110-81-6 | ATAD5 | Homo sapiens | qHTS assay for small molecules that induce genotoxicity in human embryonic kidney cells expressing luciferase-tagged ATAD5: Summary | Inactive |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 110-81-6 | Diethyl disulfide |
Compound Image
2D Structure
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