| Pubchem ID | 78199 |
|---|---|
| CAS | 4455-13-4 |
| IUPAC name | ethyl 2-methylsulfanylacetate |
| Synonyms | Ethyl (methylthio)acetate|Ethyl 2-(methylthio)acetate |
| Categories | Flavor enhancer |
| SMILES | CCOC(=O)CSC |
| InCheykey | InChI=1S/C5H10O2S/c1-3-7-5(6)4-8-2/h3-4H2,1-2H3 |
| 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 |
|---|---|---|---|---|
| 134.193 | 0 | 3 | 4 | 51.6 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Good Absorption | Optimal Solubility | Weaker / Non binder | Medium | Non - Inhibitor | Non 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 |