| Pubchem ID | 135320926 |
|---|---|
| CAS | 72869-70-6 |
| IUPAC name | 2-[(2,4-dimethoxyphenyl)methyl-methylamino]-1-(4-fluorophenyl)ethanone |
| Synonyms | - |
| Categories | Flavor enhancer |
| SMILES | CN(CC1=C(C=C(C=C1)OC)OC)CC(=O)C2=CC=C(C=C2)F |
| InCheykey | InChI=1S/C18H20FNO3/c1-20(12-17(21)13-4-7-15(19)8-5-13)11-14-6-9-16(22-2)10-18(14)23-3/h4-10H,11-12H2,1-3H3 |
| 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 |
|---|---|---|---|---|
| 317.36 | 0 | 5 | 7 | 38.8 |
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 | High | Inhibitor | 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 |