| Pubchem ID | 999 |
|---|---|
| CAS | 103-82-2 |
| IUPAC name | 2-phenylacetic acid |
| Synonyms | Benzeneacetic acid|2-Phenylacetic acid|alpha-Toluic acid|phenylacetate|Benzenacetic acid|Acetic acid, phenyl-|Benzylformic acid|Phenyllacetic acid|Benzylcarboxylic acid |
| Categories | Flavor enhancer |
| SMILES | C1=CC=C(C=C1)CC(=O)O |
| InCheykey | InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) |
| Natural | YES |
| E No. | - |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 136.15 | 1 | 2 | 2 | 37.3 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Good Absorption | Optimal Solubility | 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 | Irritant | Irritant | Irritant | Degradable |