2-Methylhippuric Acid

Synopsis, Chemistry

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Also known as: 42013-20-7, N-(o-toluoyl)glycine, O-toluric acid, N-(2-methylbenzoyl)glycine, O-methylhippuric acid, 2-(2-methylbenzamido)acetic acid

Molecular Formula

C₁₀H₁₁NO₃

Molecular Weight

193.20 g/mol

InChI Key

YOEBAVRJHRCKRE-UHFFFAOYSA-N

FDA UNII

J043BCI40Z

2-Methylhippuric Acid is an isoform of methylhippuric acid where the methyl and glycine groups are bound to carbon-1 and carbon-2 on the benzene ring, respectively. Since 2-methylhippuric acid (2-MHA) is a metabolite of o-xylene, the measurement of 2-MHA in urine may be correlated to a subject's level of xylene exposure.

1 2D Structure

2-Methylhippuric Acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(2-methylbenzoyl)amino]acetic acid

2.1.2 InChI

InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)

2.1.3 InChI Key

YOEBAVRJHRCKRE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC=CC=C1C(=O)NCC(=O)O

2.2 Other Identifiers

2.2.1 UNII

J043BCI40Z

2.3 Synonyms

2.3.1 MeSH Synonyms

1. O-methylhippuric Acid

2. Ortho-methylhippuric Acid

2.3.2 Depositor-Supplied Synonyms

1. 42013-20-7

2. N-(o-toluoyl)glycine

3. O-toluric Acid

4. N-(2-methylbenzoyl)glycine

5. O-methylhippuric Acid

6. 2-(2-methylbenzamido)acetic Acid

7. 2-methyl Hippuric Acid

8. Glycine, N-(2-methylbenzoyl)-

9. 2-[(2-methylbenzoyl)amino]acetic Acid

10. 2-[(2-methylphenyl)formamido]acetic Acid

11. N-(o-toluoyl)-glycine

12. Ortho-methylhippuric Acid

13. Mls001002411

14. J043bci40z

15. Chebi:68455

16. Nsc-163983

17. Smr000368956

18. Nsc 163983

19. Unii-j043bci40z

20. Einecs 255-622-7

21. Opera_id_915

22. N-(methylbenzoyl)glycine

23. N-(methylbenzoyl)-glycine

24. Toluric Acid, O-

25. 2-methylhippuricacid

26. Oprea1_321487

27. N-(2-methylbenzoyl)-glycine

28. 2-methylhippuric Acid, 98%

29. Chembl457228

30. Schembl1285567

31. 2-(2-methylbenzamido)aceticacid

32. Dtxsid60194818

33. Hms1755d21

34. Hms2688m04

35. Zinc389513

36. Mfcd00050991

37. N-[(2-methylphenyl)carbonyl]glycine

38. Nsc163983

39. Stl483031

40. Akos000264575

41. [(2-methylbenzoyl)amino]acetic Acid #

42. Cs-w015776

43. Hy-w015060

44. Ncgc00246096-01

45. As-10313

46. Db-025911

47. Ft-0613051

48. T0719

49. D84129

50. M-3778

51. A825717

52. Q22132784

53. Z56983120

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₁NO₃
Molecular Weight	193.20 g/mol
XLogP3	0.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	193.07389321 g/mol
Monoisotopic Mass	193.07389321 g/mol
Topological Polar Surface Area	66.4 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	227
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