| Pubchem ID | 17398058 |
|---|---|
| CAS | 8000-44-0 |
| IUPAC name | (4-cyano-2-methoxyphenyl) 4-bromo-2-fluorobenzoate |
| Synonyms | - |
| Categories | Flavor enhancer |
| SMILES | COC1=C(C=CC(=C1)C#N)OC(=O)C2=C(C=C(C=C2)Br)F |
| InCheykey | InChI=1S/C15H9BrFNO3/c1-20-14-6-9(8-18)2-5-13(14)21-15(19)11-4-3-10(16)7-12(11)17/h2-7H,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 |
|---|---|---|---|---|
| 350.143 | 0 | 5 | 4 | 59.3 |
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 | Non - Inhibitor | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Carcinogen | Toxic | Non-Mutagen | Non-Irritant | Irritant | Irritant | Non-Degradable |