| Pubchem ID | 61829 |
|---|---|
| CAS | 16128-68-0 |
| IUPAC name | butane-1,2-dithiol |
| Synonyms | 1,2-Dimercaptobutane|1,2-Dithiolbutane|1-Ethyl-1,2-ethanedithiol|FEMA No. 3528 |
| Categories | Flavor enhancer |
| SMILES | CCC(CS)S |
| InCheykey | InChI=1S/C4H10S2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3 |
| Natural | YES |
| E No. | - |
| GHS Siginal | Warning |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 122.244 | 2 | 2 | 2 | 2.0 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Moderate Absorption | Optimal Solubility | Weaker / Non binder | High | Non - Inhibitor | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Non-Toxic | Non-Mutagen | Irritant | Irritant | Irritant | Degradable |