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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Phenylglyoxylic acid, 611-73-4, 2-oxo-2-phenylacetic acid, Oxophenylacetic acid, Oxo(phenyl)acetic acid, Benzeneglyoxylic acid

Molecular Formula

C₈H₆O₃

Molecular Weight

150.13 g/mol

InChI Key

FAQJJMHZNSSFSM-UHFFFAOYSA-N

FDA UNII

2PZL5A0W0M

Phenylglyoxylic Acid is an aromatic hydrocarbon comprised of glyoxylic acid where the aldehyde hydrogen is substituted by a phenyl group. Since phenylglyoxylic acid (PGA) is a metabolite of styrenes, the measurement of PGA in urine may be correlated to a subject's level of styrene exposure.

1 2D Structure

Benzoylformic Acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-oxo-2-phenylacetic acid

2.1.2 InChI

InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)

2.1.3 InChI Key

FAQJJMHZNSSFSM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)C(=O)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

2PZL5A0W0M

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Benzoylformate

2. Phenylglyoxilic Acid

3. Phenylglyoxylic Acid

4. Phenylglyoxylic Acid, Calcium Salt

5. Phenylglyoxylic Acid, Potassium Salt

6. Phenylglyoxylic Acid, Sodium Salt

7. Phenylglyoxylic Hydrochloride

2.3.2 Depositor-Supplied Synonyms

1. Phenylglyoxylic Acid

2. 611-73-4

3. 2-oxo-2-phenylacetic Acid

4. Oxophenylacetic Acid

5. Oxo(phenyl)acetic Acid

6. Benzeneglyoxylic Acid

7. Phenylgloxylic Acid

8. Phenyloxoacetic Acid

9. 2-phenylethanoic Acid

10. Benzoylformate

11. Phenylglyoxalate

12. Glyoxylic Acid, Phenyl-

13. Phenylglyoxylate

14. Alpha-ketophenylacetic Acid

15. Formic Acid, Benzoyl-

16. Alpha-oxobenzeneacetic Acid

17. Benzoyl-formic Acid

18. Benzeneacetic Acid, Alpha-oxo-

19. 2-oxo-2-phenylacetate

20. Benzeneacetic Acid, .alpha.-oxo-

21. Alpha-oxo-benzeneacetic Acid

22. Benzoyl Formic Acid

23. .alpha.-ketophenylacetic Acid

24. Mfcd00002575

25. Chembl950

26. 2pzl5a0w0m

27. Chebi:18280

28. 2-oxo-2-phenylethanoic Acid

29. Nsc-28293

30. Oxophenylacetic Acid (benzoylformic Acid)

31. Phenylglyoxalic Acid

32. Acetic Acid,oxo,phenyl (phenylglyoxylic Acid)

33. Phenylglyoxilic Acid

34. Einecs 210-278-7

35. Nsc 28293

36. Unii-2pzl5a0w0m

37. Brn 0606718

38. 2-oxo-2-phenyl-acetic Acid

39. Ai3-26708

40. Hpgo

41. Phenyl Glyoxalic Acid

42. Phenyl Glyoxylic Acid

43. A-oxophenylacetic Acid

44. Oxo-phenyl-acetic Acid

45. A-ketophenylacetic Acid

46. A-oxobenzeneacetic Acid

47. Wln: Qvvr

48. Alpha-oxophenylacetic Acid

49. 2-oxo-2-phenylaceticacid

50. Bmse000743

51. Benzeneacetic Acid, A-oxo-

52. Phenylglyoxylic Acid, 97%

53. Schembl38943

54. 4-10-00-02737 (beilstein Handbook Reference)

55. Glyoxylic Acid, Phenyl- (8ci)

56. Dtxsid80209993

57. Nsc28293

58. Zinc1529359

59. .alpha.-oxobenzeneacetic Acid

60. Bdbm50102174

61. Glycopyrronium Bromide Ep Impurity B

62. S6053

63. Akos009158910

64. Benzeneacetic Acid, Alpha-oxo- (9ci)

65. Cs-w010971

66. Db02279

67. Hy-w010255

68. S11007

69. As-11992

70. Sy004129

71. Db-002646

72. Am20040854

73. B1129

74. Ft-0622758

75. Phenylglyoxylic Acid, Purum, >=98.0% (t)

76. C02137

77. 611p734

78. Ah-034/32845038

79. Q663909

80. W-105187

81. Glycopyrronium Bromide Impurity B [ep Impurity]

82. F0001-1606

83. Z1954805402

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₈H₆O₃
Molecular Weight	150.13 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	150.031694049 g/mol
Monoisotopic Mass	150.031694049 g/mol
Topological Polar Surface Area	54.4 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	168
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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