Showing Metabocard for phenylglyoxylate (BASm0002003)
| Common Name | Phenylglyoxylate |
|---|---|
| Description | Phenylglyoxylic acid is one of the major urinary metabolites of toluene, o-, m- and p-xylenes, styrene and ethylbenzene. (PMID 3782394 ). For the biological monitoring of workers exposure to solvent used in industry, its concentration is measured in human urine samples. (PMID 2739101 ). |
| Structure | |
| Molecular Formula | C8H6O3 |
| Average Mass | 150.13140 |
| Monoisotopic Mass | 150.03169 |
| IUPAC Name | 2-oxo-2-phenylacetic acid |
| Traditional Name | Benzoylformic acid |
| CAS Registry Number | 611-73-4 |
| SMILES | O=C([O-])C(=O)c1ccccc1 |
| InChI Identifier | InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11) |
| InChI Key | FAQJJMHZNSSFSM-UHFFFAOYSA-N |
| CHEBI ID | CHEBI:36656 |
| HMDB ID | HMDB0001587 |
| State | Solid |
| Water Solubility | 2.42e+00 g/l |
| logP | 1.16 |
| logS | -1.79 |
| pKa (Strongest Acidic) | 2.69 |
| pKa (Strongest Basic) | -9.54 |
| Hydrogen Acceptor Count | 3 |
| Hydrogen Donor Count | 1 |
| Polar Surface Area | 54.37 Ų |
| Rotatable Bond Count | 2 |
| Physiological Charge | -1 |
| Formal Charge | 0 |
| Refractivity | 38.26 m³·mol⁻¹ |
| Polarizability | 14.07 |