| Pubchem ID | 135351816 |
|---|---|
| CAS | 69013-20-3 |
| IUPAC name | [(1R,2S)-2-[(S)-benzotriazol-1-yl(hydroxy)methyl]cyclobutyl]methyl acetate |
| Synonyms | - |
| Categories | Flavor enhancer |
| SMILES | CC(=O)OCC1CCC1C(N2C3=CC=CC=C3N=N2)O |
| InCheykey | InChI=1S/C14H17N3O3/c1-9(18)20-8-10-6-7-11(10)14(19)17-13-5-3-2-4-12(13)15-16-17/h2-5,10-11,14,19H,6-8H2,1H3/t10-,11-,14-/m0/s1 |
| 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 |
|---|---|---|---|---|
| 275.308 | 1 | 5 | 5 | 77.2 |
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 | Low | 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 | Irritant | Degradable |