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    CAS-99-50-3

    ACTIVE PHARMA INGREDIENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: Protocatechuic acid, 99-50-3, 4-carboxy-1,2-dihydroxybenzene, Protocatehuic acid, Protocatechuate, Benzoic acid, 3,4-dihydroxy-
    Molecular Formula
    C7H6O4
    Molecular Weight
    154.12  g/mol
    InChI Key
    YQUVCSBJEUQKSH-UHFFFAOYSA-N
    FDA UNII
    36R5QJ8L4B
    Protocatechuic acid is a metabolite found in or produced by Saccharomyces cerevisiae.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3,4-dihydroxybenzoic acid
    2.1.2 InChI
    InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
    2.1.3 InChI Key
    YQUVCSBJEUQKSH-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C=C1C(=O)O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    36R5QJ8L4B
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Protocatechuic Acid

    2. Protocatechuic Acid, Carboxy-14c-labeled

    3. Protocatechuic Acid, Monosodium Salt

    2.3.2 Depositor-Supplied Synonyms

    1. Protocatechuic Acid

    2. 99-50-3

    3. 4-carboxy-1,2-dihydroxybenzene

    4. Protocatehuic Acid

    5. Protocatechuate

    6. Benzoic Acid, 3,4-dihydroxy-

    7. 4,5-dihydroxybenzoic Acid

    8. Mfcd00002509

    9. Catechol-4-carboxylic Acid

    10. Ccris 6291

    11. 3, 4-dihydroxybenzoic Acid

    12. Chembl37537

    13. Mls000737807

    14. 36r5qj8l4b

    15. Einecs 202-760-0

    16. Chebi:36062

    17. Nsc 16631

    18. Brn 1448841

    19. Nsc-16631

    20. 1ykp

    21. Protocatechuic Acid Polymer

    22. 3,4-dihydroxy Benzoic Acid

    23. Nsc16631

    24. Db03946

    25. Smr000528167

    26. Unii-36r5qj8l4b

    27. C00230

    28. D-3487

    29. Hypogallic Acid

    30. B-resorcylate

    31. Beta-resorcylate

    32. Protocatechuicacid

    33. B-resorcylic Acid

    34. 4fht

    35. Protacatechuic Acid

    36. Zincselenite

    37. Carbohydroquinonic Acid

    38. Cid_72

    39. Protocatechuic Acid,(s)

    40. Protocatechoic Acid

    41. Dsstox_cid_1212

    42. Protocatechuic Acid (m1)

    43. Bmse000328

    44. 3,4-dihydroxy-benzoic Acid

    45. Dsstox_rid_76012

    46. Dsstox_gsid_21212

    47. Schembl39435

    48. 3,4-dihydroxybenzoate, Viii

    49. Pyrocatechol-4-carboxylic Acid

    50. Dtxsid4021212

    51. Fema No. 4430

    52. Protocatechuic Acid [mi]

    53. Zinc13246

    54. Protocatechuic Acid (pca)

    55. Hms2270a17

    56. Kuc104409n

    57. Act07872

    58. Hy-n0294

    59. Tox21_200167

    60. Bbl012232

    61. Bdbm50100861

    62. Dihydroxybenzoic Acid, 3,4-

    63. S3975

    64. Stl163570

    65. Akos000119632

    66. Ac-9617

    67. Ccg-207950

    68. Cs-6092

    69. Ksc-10-128

    70. Cas-99-50-3

    71. Oxidative Polymer Of Protocatechuic Acid

    72. Ncgc00246757-01

    73. Ncgc00246757-02

    74. Ncgc00257721-01

    75. 3,4-dihydroxybenzoic Acid [inci]

    76. As-10808

    77. Sy014104

    78. Db-021903

    79. Am20060767

    80. Ft-0600028

    81. N2466

    82. 3,4-dihydroxybenzoic Acid, >=97.0% (t)

    83. 3,4-dihydroxybenzoic Acid, Analytical Standard

    84. F11285

    85. 3,4-dihydroxybenzoate;3,4-dihydroxybenzoic Acid

    86. 002d509

    87. A846038

    88. Ae-562/40524392

    89. Droxidopa Metabolite (protocatechoic Acid)

    90. Q418599

    91. 976c8cce-b25d-4e0a-9a6f-3ceea7a6964f

    92. 3,4-dihydroxybenzoic Acid, Vetec(tm) Reagent Grade, 97%

    93. Protocatechuic Acid, Primary Pharmaceutical Reference Standard

    94. Protocatechoic Acid (constituent Of Maritime Pine) [dsc]

    95. Protocatechuic Acid, United States Pharmacopeia (usp) Reference Standard

    96. 1225528-47-1

    2.4 Create Date
    2004-09-16
    3 Chemical and Physical Properties
    Molecular Weight 154.12 g/mol
    Molecular Formula C7H6O4
    XLogP31.1
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count1
    Exact Mass154.02660867 g/mol
    Monoisotopic Mass154.02660867 g/mol
    Topological Polar Surface Area77.8 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity157
    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 MeSH Pharmacological Classification

    Anticarcinogenic Agents

    Agents that reduce the frequency or rate of spontaneous or induced tumors independently of the mechanism involved. (See all compounds classified as Anticarcinogenic Agents.)

    4.2 Metabolism/Metabolites

    Protocatehuic acid is a known human metabolite of 3,4-dihydroxyphenylacetic acid.

    S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560