| Pubchem ID | 135332116 |
|---|---|
| CAS | 68952-43-2 |
| IUPAC name | 4-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-2-(trifluoromethyl)benzoic acid |
| Synonyms | - |
| Categories | Flavor enhancer |
| SMILES | C1CC2(CCNCC2)N(C1)CC3=CC(=C(C=C3)C(=O)O)C(F)(F)F |
| InCheykey | InChI=1S/C17H21F3N2O2/c18-17(19,20)14-10-12(2-3-13(14)15(23)24)11-22-9-1-4-16(22)5-7-21-8-6-16/h2-3,10,21H,1,4-9,11H2,(H,23,24) |
| 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 |
|---|---|---|---|---|
| 342.362 | 2 | 7 | 3 | 52.6 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Good Absorption | Low Solubility | Binder | Medium | Inhibitor | Non Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Toxic | Non-Mutagen | Non-Irritant | Irritant | Irritant | Non-Degradable |