| Pubchem ID | 75263 |
|---|---|
| CAS | 2253-73-8 |
| IUPAC name | 2-isothiocyanatopropane |
| Synonyms | 2-Isothiocyanatopropane|Isothiocyanic Acid Isopropyl Ester|isopropylisothiocyanate|Propane, 2-isothiocyanato-|Isopropyl mustard oil |
| Categories | Flavor enhancer |
| SMILES | CC(C)N=C=S |
| InCheykey | InChI=1S/C4H7NS/c1-4(2)5-3-6/h4H,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 |
|---|---|---|---|---|
| 101.167 | 0 | 2 | 1 | 44.4 |
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 | High | 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 |