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Also known as: 121-92-6, M-nitrobenzoic acid, Benzoic acid, 3-nitro-, Benzoic acid, m-nitro-, 3-nitro-benzoic acid, Meta-nitrobenzoic acid

Molecular Formula

C₇H₅NO₄

Molecular Weight

167.12 g/mol

InChI Key

AFPHTEQTJZKQAQ-UHFFFAOYSA-N

FDA UNII

H318ZW7612

1 2D Structure

CAS 121-92-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-nitrobenzoic acid

2.1.2 InChI

InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)

2.1.3 InChI Key

AFPHTEQTJZKQAQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)O

2.2 Other Identifiers

2.2.1 UNII

H318ZW7612

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3-nitrobenzoic Acid, Sodium Salt

2. Meta-nitrobenzoate

2.3.2 Depositor-Supplied Synonyms

1. 121-92-6

2. M-nitrobenzoic Acid

3. Benzoic Acid, 3-nitro-

4. Benzoic Acid, M-nitro-

5. 3-nitro-benzoic Acid

6. Meta-nitrobenzoic Acid

7. Metanitrobenzoic Acid

8. M-nitrobenzenecarboxylic Acid

9. Mfcd00007251

10. Chembl274839

11. Nsc-9801

12. H318zw7612

13. Dsstox_cid_5737

14. Dsstox_rid_77899

15. Dsstox_gsid_25737

16. Cas-121-92-6

17. Ccris 2335

18. Hsdb 6028

19. Nsc 9801

20. Einecs 204-508-5

21. Brn 0908644

22. Ai3-09015

23. Unii-h318zw7612

24. M-nitro Benzoic Acid

25. 3-nitro Benzoic Acid

26. Meta Nitro Benzoic Acid

27. Wln: Wnr Cvq

28. 3-nitrobenzoicacid

29. (alphas,betar)-bedaquiline

30. M-carboxynitrobenzene

31. Schembl132618

32. Dtxsid0025737

33. Schembl17347335

34. Nsc9801

35. Zinc156875

36. 3-nitrobenzoic Acid [hsdb]

37. Amy21879

38. Bcp08709

39. Str01384

40. Tox21_201238

41. Tox21_303250

42. Bdbm50405311

43. Stk301724

44. 3-nitrobenzoic Acid, Puriss., 99%

45. Akos000119012

46. Ac-2834

47. Cs-w020596

48. Ps-5143

49. Ncgc00091521-01

50. Ncgc00091521-02

51. Ncgc00091521-03

52. Ncgc00257168-01

53. Ncgc00258790-01

54. 3-nitrobenzoic Acid, Reagentplus(r), 99%

55. Ft-0616240

56. N0154

57. Benzoic Acid,3-nitro Mfc7 H5 N1 O4

58. 3-nitrobenzoic Acid, Purum, >=98.0% (hplc)

59. 3-nitrobenzoic Acid, Vetec(tm) Reagent Grade, 98%

60. Q4634183

61. W-108445

62. F2191-0133

63. 27178-83-2

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₅NO₄
Molecular Weight	167.12 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	167.02185764 g/mol
Monoisotopic Mass	167.02185764 g/mol
Topological Polar Surface Area	83.1 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	198
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

4 Pharmacology and Biochemistry

4.1 Absorption, Distribution and Excretion

EXCRETED PRINCIPALLY UNCHANGED, ABOUT 10-20% REDUCED TO THE AMINOBENZOIC ACID AND ACETYLATED.

Patty, F. (ed.). Industrial Hygiene and Toxicology: Volume II: Toxicology. 2nd ed. New York: Interscience Publishers, 1963., p. 1838

4.2 Metabolism/Metabolites

The metabolism of the nitrotoluenes was compared in hepatocytes isolated from male Fischer 344 rats. ... Metabolites were separated by reverse phase HPLC and identified by coelution with standards on HPLC, specific enzyme hydrolysis and GC-MS analysis. Metabolites from 3-nitrotoluene were 3-nitrobenzoic acid (56%), 3-nitrobenzyl alcohol (29%) and 3-nitrobenzyl alcohol glucuronide (13%) ... (expressed as percentage of total metabolism).

PMID:6141911 Debethizy JD, Rickert DE; Drug Metab Dispos 12 (1): 45-50 (1984)

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