| Pubchem ID | 10452 |
|---|---|
| CAS | 505-29-3 |
| IUPAC name | 1,4-dithiane |
| Synonyms | 1,4-Dithiacyclohexane|Diethylene disulfide|p-Dithane|p-Dithiin, tetrahydro-|para-Dithiane|1,4-Dithiin, tetrahydro-|1,4-dithian|[1,4]dithiane |
| Categories | Flavor enhancer |
| SMILES | C1CSCCS1 |
| InCheykey | InChI=1S/C4H8S2/c1-2-6-4-3-5-1/h1-4H2 |
| 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 |
|---|---|---|---|---|
| 120.228 | 0 | 2 | 0 | 50.6 |
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 | Undefined | 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 | Non-Irritant | Irritant | Degradable |