Benzoylformic acid
PubChem CID: 11915
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| Compound Synonyms | BENZOYLFORMIC ACID, Phenylglyoxylic acid, 611-73-4, 2-Oxo-2-phenylacetic acid, Oxophenylacetic acid, Benzeneglyoxylic acid, Phenylgloxylic acid, oxo(phenyl)acetic acid, Phenyloxoacetic acid, 2-Phenylethanoic acid, Benzoylformate, Phenylglyoxalate, Glyoxylic acid, phenyl-, alpha-Ketophenylacetic acid, Formic acid, benzoyl-, alpha-Oxobenzeneacetic acid, BENZOYL-FORMIC ACID, Benzeneacetic acid, a-oxo-, Benzeneacetic acid, alpha-oxo-, Benzeneacetic acid, .alpha.-oxo-, alpha-Oxo-benzeneacetic acid, MFCD00002575, Benzoyl formic acid, .alpha.-Ketophenylacetic acid, 2-Oxo-2-phenylacetate, CHEMBL950, 2PZL5A0W0M, CHEBI:18280, 2-OXO-2-PHENYLETHANOIC ACID, NSC-28293, Oxophenylacetic Acid (Benzoylformic Acid), ACETIC ACID,OXO,PHENYL (PHENYLGLYOXYLIC ACID), EINECS 210-278-7, NSC 28293, UNII-2PZL5A0W0M, BRN 0606718, 2-oxo-2-phenyl-acetic acid, AI3-26708, Glycopyrronium Bromide Imp. B (EP), Oxophenylacetic Acid, Benzoylformic Acid, Glycopyrronium Bromide Impurity B, Glycopyrronium Impurity B, HPGO, phenyl glyoxalic acid, phenyl glyoxylic acid, a-Oxophenylacetic acid, oxo-phenyl-acetic acid, a-Ketophenylacetic acid, a-Oxobenzeneacetic acid, WLN: QVVR, alpha-Oxophenylacetic acid, 2-Oxo-2-phenylaceticacid, bmse000743, Phenylglyoxylic acid, 97%, SCHEMBL38943, 4-10-00-02737 (Beilstein Handbook Reference), Glyoxylic acid, phenyl- (8CI), DTXSID80209993, NSC28293, .ALPHA.-OXOBENZENEACETIC ACID, BDBM50102174, s6053, AKOS009158910, Benzeneacetic acid, alpha-oxo- (9CI), CS-W010971, DB02279, FP26975, HY-W010255, s11007, AS-11992, SY004129, ?-Oxobenzeneacetic acid, Benzoylformic acid, DB-002646, B1129, NS00015182, EN300-81664, Phenylglyoxylic acid, purum, >=98.0% (T), C02137, AH-034/32845038, Q663909, GLYCOPYRRONIUM BROMIDE IMPURITY B [EP IMPURITY], F0001-1606, Z381360894, InChI=1/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 11.0 |
| 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) [HMDB] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 168.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O54937, P18031, P56545 |
| Iupac Name | 2-oxo-2-phenylacetic acid |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Target Id | NPT178 |
| Xlogp | 1.3 |
| Superclass | Benzenoids |
| Subclass | Benzoyl derivatives |
| Molecular Formula | C8H6O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FAQJJMHZNSSFSM-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Logs | -0.585 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 0.627 |
| Synonyms | 2-oxo-2-Phenylacetate, 2-Oxo-2-phenylacetic acid, a-Ketophenylacetate, a-Ketophenylacetic acid, a-oxo-Benzeneacetate, a-oxo-Benzeneacetic acid, a-Oxobenzeneacetic acid, alpha-Ketophenylacetate, alpha-Ketophenylacetic acid, alpha-oxo-Benzeneacetate, alpha-oxo-Benzeneacetic acid, alpha-Oxobenzeneacetic acid, Benzeneglyoxylate, Benzeneglyoxylic acid, BENZOYL-formate, benzoyl-Formic acid, Benzoylformate, benzoylformic acid, Oxophenylacetic acid, Phenylgloxylic acid, Phenylglyoxylate, Phenylglyoxylic acid, Phenyloxoacetic acid, α-ketophenylacetate, α-ketophenylacetic acid, α-oxo-benzeneacetate, α-oxo-benzeneacetic acid, 2-oxo-2-Phenylacetic acid, 2-Phenylethanoic acid, BENZOYL-formIC ACID, Benzoylformic acid, 2-Phenylethanoate, Α-ketophenylacetate, Α-ketophenylacetic acid, Α-oxo-benzeneacetate, Α-oxo-benzeneacetic acid, Phenylglyoxilic acid, Phenylglyoxylic acid, calcium salt, Phenylglyoxylic acid, potassium salt, Phenylglyoxylic acid, sodium salt, Phenylglyoxylic hydrochloride |
| Compound Name | Benzoylformic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 150.032 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 150.032 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 150.13 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -1.8803609636363634 |
| Inchi | InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11) |
| Smiles | C1=CC=C(C=C1)C(=O)C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Benzoyl derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all