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    CAS 501-81-5

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 3-pyridylacetic acid, 501-81-5, 2-(pyridin-3-yl)acetic acid, Lioxone, Minedil, Piridil
    Molecular Formula
    C7H7NO2
    Molecular Weight
    137.14  g/mol
    InChI Key
    WGNUNYPERJMVRM-UHFFFAOYSA-N
    FDA UNII
    7UFO07435N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-pyridin-3-ylacetic acid
    2.1.2 InChI
    InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)
    2.1.3 InChI Key
    WGNUNYPERJMVRM-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CN=C1)CC(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    7UFO07435N
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 2-(3-pyridine)acetic Acid

    2.3.2 Depositor-Supplied Synonyms

    1. 3-pyridylacetic Acid

    2. 501-81-5

    3. 2-(pyridin-3-yl)acetic Acid

    4. Lioxone

    5. Minedil

    6. Piridil

    7. Piristerol

    8. Lessterol

    9. Toneon

    10. 2-(3-pyridyl)acetic Acid

    11. Coletin

    12. 2-pyridin-3-ylacetic Acid

    13. Pyridin-3-ylacetic Acid

    14. Pyridine-3-acetic Acid

    15. 3-pyridyl Acetic Acid

    16. (pyridin-3-yl)acetic Acid

    17. 3-pyridinylacetic Acid

    18. Nsc70769

    19. Nsc 70769

    20. Nsc-70769

    21. Chebi:86390

    22. 7ufo07435n

    23. Homonicotinic Acid

    24. 3-pyridylaceticacidhydrochloride

    25. 3-pyridylacetate

    26. 3-pyridine-acetic Acid

    27. Mfcd00066302

    28. 3-pyridylaceticacid

    29. Unii-7ufo07435n

    30. Einecs 207-928-7

    31. 3-pyridyl-acetic Acid

    32. 3-carboxymethylpyridine

    33. A-(3-pyridyl)acetate

    34. 3-pyridine Acetic Acid

    35. 2-(3-pyridyl)acetate

    36. 3paa

    37. (3-pyridyl)ethanoic Acid

    38. Pyridin-3-yl-acetic Acid

    39. 3-pyridinylacetic Acid #

    40. Alpha-(3-pyridyl)acetate

    41. (pyridin-3-yl)acetic Aci

    42. 2-(pyridin-3-yl)acetate

    43. A-(3-pyridyl)acetic Acid

    44. Ncistruc1_001832

    45. Ncistruc2_000005

    46. Oprea1_245722

    47. Schembl48609

    48. Alpha-(3-pyridyl)acetic Acid

    49. Gtpl1590

    50. Chembl1741437

    51. Dtxsid3060110

    52. Hms1648n01

    53. Zinc152270

    54. 3-pyridineacetic Acid [mi]

    55. Albb-033044

    56. Bcp20278

    57. Nci70769

    58. Bbl001481

    59. Ccg-37668

    60. Ncgc00013785

    61. Stl102634

    62. Akos000200472

    63. Cs-w016522

    64. Ds-0484

    65. Fg-0453

    66. Hy-w015806

    67. .alpha.-(3-pyridyl)acetic Acid

    68. 3-pyridineacetic Acid,sodium Salt(1:1)

    69. Ncgc00013785-02

    70. Ncgc00096895-01

    71. Ac-24998

    72. Nci60_038230

    73. Db-006521

    74. Am20070145

    75. Bb 0259224

    76. Eu-0033240

    77. Ft-0601403

    78. Ft-0674203

    79. En300-53587

    80. J-506582

    81. J-800109

    82. Q27073746

    83. F8880-7238

    84. Z1245635769

    85. Risedronate Sodium 2.5-hydrate Impurity D [ep Impurity]

    86. Risedronate Sodium Impurity, 3-pyridyl Acetic Acid-[usp Impurity]

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 137.14 g/mol
    Molecular Formula C7H7NO2
    XLogP3-0.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count2
    Exact Mass137.047678466 g/mol
    Monoisotopic Mass137.047678466 g/mol
    Topological Polar Surface Area50.2 Ų
    Heavy Atom Count10
    Formal Charge0
    Complexity125
    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 Metabolism/Metabolites

    3-Pyridilacetic Acid is a known thirdhand smoke metabolite of Nicotine.

    S81 | THSTPS | Thirdhand Smoke Specific Metabolites | DOI:10.5281/zenodo.5394629