| Pubchem ID | 7768 |
|---|---|
| CAS | 105-60-2 |
| IUPAC name | azepan-2-one |
| Synonyms | epsilon-Caprolactam|2-Oxohexamethylenimine|Aminocaproic lactam|2H-Azepin-2-one, hexahydro-|Hexahydro-2H-azepin-2-one|2-Azacycloheptanone|6-Hexanelactam|Hexanolactam|2-Perhydroazepinone |
| Categories | Flavor enhancer |
| SMILES | C1CCC(=O)NCC1 |
| InCheykey | InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8) |
| Natural | nan |
| E No. | - |
| GHS Siginal | Warning |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 113.16 | 1 | 1 | 0 | 29.1 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Good Absorption | 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 | Non-Irritant | Non-Irritant | Irritant | Degradable |