| Pubchem ID | 11613 |
|---|---|
| CAS | 592-82-5 |
| IUPAC name | 1-isothiocyanatobutane |
| Synonyms | 1-Isothiocyanatobutane|n-Butyl isothiocyanate|Butyl mustard oil|Butane, 1-isothiocyanato-|Butylisothiocyanate|1-butyl isothiocyanate |
| Categories | Flavor enhancer |
| SMILES | CCCCN=C=S |
| InCheykey | InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3 |
| Natural | YES |
| E No. | - |
| GHS Siginal | Danger |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 115.194 | 0 | 2 | 3 | 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 | Slightly Soluble | 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 |