| Pubchem ID | 81257 |
|---|---|
| CAS | 6803-40-3 |
| IUPAC name | hexyl thiocyanate |
| Synonyms | Thiocyanic acid, hexyl ester|hexyl thiocyanate|1-Thiocyanohexane|Hexylrhodanid|hexylthiocyanate|Hexylrhodanid |
| Categories | Flavor enhancer |
| SMILES | CCCCCCSC#N |
| InCheykey | InChI=1S/C7H13NS/c1-2-3-4-5-6-9-7-8/h2-6H2,1H3 |
| Natural | nan |
| E No. | - |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 143.248 | 0 | 2 | 5 | 49.1 |
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 |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Non-Toxic | Non-Mutagen | Irritant | Non-Irritant | Non-Irritant | Non-Degradable |