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    CAS-121-92-6

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    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

    2D Structure

    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 Weight 167.12 g/mol
    Molecular Formula C7H5NO4
    XLogP31.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count1
    Exact Mass167.02185764 g/mol
    Monoisotopic Mass167.02185764 g/mol
    Topological Polar Surface Area83.1 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity198
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    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)