| Pubchem ID | 11167 |
|---|---|
| CAS | 556-61-6 |
| IUPAC name | methylimino(sulfanylidene)methane |
| Synonyms | Isothiocyanatomethane|Methane, isothiocyanato-|Trapex|Mitc|Methyl mustard oil|methylisothiocyanate|Methyl mustard |
| Categories | Flavor enhancer |
| SMILES | CN=C=S |
| InCheykey | InChI=1S/C2H3NS/c1-3-2-4/h1H3 |
| Natural | YES |
| E No. | - |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 73.113 | 0 | 2 | 0 | 44.4 |
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 | Medium | Non - Inhibitor | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Carcinogen | Toxic | Non-Mutagen | Irritant | Irritant | Irritant | Non-Degradable |