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    Chemistry

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    Also known as: Gentisic acid, 490-79-9, Benzoic acid, 2,5-dihydroxy-, Hydroquinonecarboxylic acid, 5-hydroxysalicylic acid, Gentisate
    Molecular Formula
    C7H6O4
    Molecular Weight
    154.12  g/mol
    InChI Key
    WXTMDXOMEHJXQO-UHFFFAOYSA-N
    FDA UNII
    VP36V95O3T
    Gentisic Acid
    2,5-dihydroxybenzoic acid is a natural product found in Persicaria mitis, Tilia tomentosa, and other organisms with data available.
    1 2D Structure

    Gentisic Acid

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2,5-dihydroxybenzoic acid
    2.1.2 InChI
    InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
    2.1.3 InChI Key
    WXTMDXOMEHJXQO-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C=C1O)C(=O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    VP36V95O3T
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 2,5-dihydroxybenzoate

    2. 2,5-dihydroxybenzoic Acid, Monosodium Salt

    3. Gentisic Acid

    4. Lithium 2,5-dihydroxybenzoate

    2.3.2 Depositor-Supplied Synonyms

    1. Gentisic Acid

    2. 490-79-9

    3. Benzoic Acid, 2,5-dihydroxy-

    4. Hydroquinonecarboxylic Acid

    5. 5-hydroxysalicylic Acid

    6. Gentisate

    7. Gensigen

    8. Gensigon

    9. 2,5-dioxybenzoic Acid

    10. 2,5-dhba

    11. Gentisinic Acid

    12. Salicylic Acid, 5-hydroxy-

    13. Carboxyhydroquinone

    14. Kyselina Gentisinova

    15. Gentisic Acid [inn]

    16. Gentisinate

    17. Nsc 27224

    18. Kyselina 2,5-dihydroxybenzoova

    19. Benzoic Acid,2,5-dihydroxy

    20. Mfcd00002460

    21. 3,6-dihydroxybenzoic Acid

    22. Chembl1461

    23. Vp36v95o3t

    24. Chebi:17189

    25. Gentinatre

    26. Gentalpin

    27. Gentasol

    28. Gentidol

    29. Gentisan

    30. Gentisod

    31. Legential

    32. Nagentis

    33. Casate

    34. Gabail

    35. Nagent

    36. Casate Sodium

    37. Nsc-27224

    38. Gensalate Sodium

    39. Sodium-gent

    40. Wln: Qvr Bq Eq

    41. Gentisate Sodium

    42. Acido Gentisico

    43. Acide Gentisique

    44. Acidum Gentisicum

    45. Kyselina Gentisinova [czech]

    46. Nsc8512

    47. Acide Gentisique [inn-french]

    48. Acido Gentisico [inn-spanish]

    49. Acidum Gentisicum [inn-latin]

    50. Einecs 207-718-5

    51. Acido 2,5-diidrossibenzoico [italian]

    52. 2,5-dihydroxy Benzoic Acid

    53. Brn 2209119

    54. Gentisicacid

    55. Kyselina 2,5-dihydroxybenzoova [czech]

    56. Acido 2,5-diidrossibenzoico

    57. Unii-vp36v95o3t

    58. Ai3-60431

    59. Dihydroxybenzoicacid

    60. Gtq

    61. 2,5-dioxybenzoate

    62. Genop

    63. 5-hydroxy-salicylate

    64. 3,6-dihydroxybenzoate

    65. Gentisinic Acid Polymer

    66. Spectrum_001241

    67. 2,5dihydroxybenzoic Acid

    68. 5-hydroxy-salicylic Acid

    69. Spectrum2_000773

    70. Spectrum3_001326

    71. Spectrum4_001821

    72. Spectrum5_000581

    73. 2,5,dihydroxybenzoic Acid

    74. Bmse000326

    75. Gentisic Acid [ii]

    76. Gentisic Acid [mi]

    77. Schembl3690

    78. 2,5-dihydroxy-benzoic Acid

    79. 2,5-dihydroxybenzoate, Vi

    80. Nciopen2_000913

    81. Oprea1_039290

    82. Bspbio_003051

    83. Kbiogr_002487

    84. Kbioss_001721

    85. 4-10-00-01441 (beilstein Handbook Reference)

    86. Mls002207134

    87. Divk1c_000538

    88. Spbio_000846

    89. Zinc1507

    90. Gentisic Acid [who-dd]

    91. Dtxsid4060078

    92. Hms501k20

    93. Kbio1_000538

    94. Kbio2_001721

    95. Kbio2_004289

    96. Kbio2_006857

    97. Kbio3_002271

    98. Ninds_000538

    99. 2,5-dihydroxybenzoic Acid, 98%

    100. Amy18270

    101. Nsc27224

    102. Nsc49098

    103. Bbl013232

    104. Bdbm50335808

    105. Ccg-40154

    106. Ck2181

    107. Nsc-49098

    108. S3799

    109. Stk426343

    110. Akos003267857

    111. Cs-w001179

    112. Hy-w001179

    113. Ps-6232

    114. Idi1_000538

    115. Ncgc00178325-01

    116. 2,5-dihydroxybenzoic Acid [inci]

    117. Ac-23625

    118. Smr000393742

    119. Sy014321

    120. Gentisic Acid (2,5-dihydroxybenzoic Acid)

    121. Db-051598

    122. Mesalazine Impurity G [ep Impurity]

    123. D0569

    124. D2933

    125. Ft-0610382

    126. Ft-0667079

    127. En300-81715

    128. 2,5-dihydroxybenzoic Acid, Analytical Standard

    129. C00628

    130. Ae-562/40605400

    131. Q417831

    132. Resorcyllic Acid, Alphaodium 2,5-dihydroxybenzoate

    133. W-106033

    134. 26a2cd0f-7ebd-431f-8bda-168766205ae1

    135. Z275164274

    136. 2,5-dihydroxybenzoic Acid, Matrix Substance For Maldi-ms, >99.0% (hplc)

    137. 2,5-dihydroxybenzoic Acid, Matrix Substance For Maldi-ms, >=99.5% (hplc), Ultra Pure

    2.4 Create Date
    2004-09-16
    3 Chemical and Physical Properties
    Molecular Weight 154.12 g/mol
    Molecular Formula C7H6O4
    XLogP31.6
    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 Metabolism/Metabolites

    5-hydroxylation is a known human metabolite of salicylic acid.

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

    API Reference Price

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    26-Aug-2021
    03-Jan-2022
    KGS
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