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    Technical details about MolPort-000-881-260, learn more about the structure, uses, toxicity, action, side effects and more

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    MolPort-000-881-260

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    2D Structure
    Also known as: 3,4,5-trihydroxybenzoic acid, 149-91-7, Gallate, Benzoic acid, 3,4,5-trihydroxy-, Gallic acid, tech., Galop
    Molecular Formula
    C7H6O5
    Molecular Weight
    170.12  g/mol
    InChI Key
    LNTHITQWFMADLM-UHFFFAOYSA-N
    FDA UNII
    632XD903SP
    A colorless or slightly yellow crystalline compound obtained from nutgalls. It is used in photography, pharmaceuticals, and as an analytical reagent.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3,4,5-trihydroxybenzoic acid
    2.1.2 InChI
    InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
    2.1.3 InChI Key
    LNTHITQWFMADLM-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=C(C=C(C(=C1O)O)O)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    632XD903SP
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 3,4,5-trihydroxybenzoic Acid

    2. Acid, Gallic

    2.3.2 Depositor-Supplied Synonyms

    1. 3,4,5-trihydroxybenzoic Acid

    2. 149-91-7

    3. Gallate

    4. Benzoic Acid, 3,4,5-trihydroxy-

    5. Gallic Acid, Tech.

    6. Galop

    7. Pyrogallol-5-carboxylic Acid

    8. Kyselina Gallova

    9. Hsdb 2117

    10. 3,4,5-trihydroxybenzoate

    11. Mfcd00002510

    12. Ccris 5523

    13. Gallic Acid Polymer

    14. Nsc 674319

    15. Chebi:30778

    16. Ai3-16412

    17. Kyselina 3,4,5-trihydroxybenzoova

    18. Nsc-20103

    19. Nsc-674319

    20. Chembl288114

    21. 3,4,5-trihydroxy-benzoic Acid

    22. 632xd903sp

    23. Nsc20103

    24. Nsc674319

    25. Ncgc00091125-01

    26. Dsstox_cid_650

    27. Benzoic Acid, 3,4,5-trihydroxy-, Homopolymer

    28. Dsstox_rid_75711

    29. Dsstox_gsid_20650

    30. Gallic Acid Anhydrous

    31. Kyselina Gallova [czech]

    32. 31387-49-2

    33. Cas-149-91-7

    34. Gallic Acid [nf]

    35. Sr-05000001537

    36. Einecs 205-749-9

    37. Nsc 20103

    38. Brn 2050274

    39. Gallic-acid

    40. Unii-632xd903sp

    41. Kyselina 3,4,5-trihydroxybenzoova [czech]

    42. Gallic Acid Tech.

    43. Gallic Acid, F

    44. Gde

    45. (?)-gallic Acid

    46. Spectrum_000342

    47. 3,4,5-trihydroxybenzoic Acid, Anhydrous

    48. Specplus_000307

    49. 5-trihydroxybenzoic Acid

    50. Spectrum2_000399

    51. Spectrum3_000254

    52. Spectrum4_001544

    53. Spectrum5_000108

    54. Gallic Acid [mi]

    55. Bmse000389

    56. 3,5-trihydroxybenzoic Acid

    57. Gallic Acid [hsdb]

    58. Gallic Acid [inci]

    59. Wln: Qvr Cq Dq Eq

    60. 3,4,5-trihydroxy-benzoate

    61. Oprea1_087792

    62. Schembl15012

    63. 3,4,5-trihydroxybenzoicacid

    64. Bspbio_001668

    65. Kbiogr_002008

    66. Kbioss_000822

    67. Spectrum210369

    68. 3-10-00-02070 (beilstein Handbook Reference)

    69. Bidd:er0374

    70. Divk1c_006403

    71. Gallic Acid [who-dd]

    72. Spbio_000617

    73. 3,4,5-trihydroxybenzoate, X

    74. Benzoic Acid,4,5-trihydroxy-

    75. Gtpl5549

    76. Zinc1504

    77. 3,4,5-trihydroxybenzoic Acid;

    78. Dtxsid0020650

    79. Kbio1_001347

    80. Kbio2_000822

    81. Kbio2_003390

    82. Kbio2_005958

    83. Kbio3_001168

    84. Cpd-183

    85. Gallic Acid, Puriss., 98.0%

    86. Hms1923k07

    87. Hms2091a07

    88. Pharmakon1600-00210369

    89. Bcp18127

    90. Hy-n0523

    91. Nsc36997

    92. Tox21_111089

    93. Tox21_202515

    94. Bbl009937

    95. Bdbm50085536

    96. Ccg-38670

    97. Nsc-36997

    98. Nsc755825

    99. S4603

    100. Stk298718

    101. Akos000119625

    102. Tox21_111089_1

    103. Ac-1206

    104. Cs-8191

    105. Nsc-755825

    106. Ps-8710

    107. Sdccgmls-0066503.p001

    108. Ncgc00091125-02

    109. Ncgc00091125-03

    110. Ncgc00091125-04

    111. Ncgc00091125-05

    112. Ncgc00091125-07

    113. Ncgc00260064-01

    114. Da-33612

    115. Sy038078

    116. Sbi-0052184.p002

    117. Gallic Acid 100 Microg/ml In Acetonitrile

    118. Gallic Acid, 97.5-102.5% (titration)

    119. Ft-0626592

    120. G0011

    121. N1830

    122. C01424

    123. D85056

    124. 3,4,5-trihydroxybenzoic Acid (acd/name 4.0)

    125. Ab00052697_03

    126. Q375837

    127. Q-201146

    128. Sr-05000001537-1

    129. Sr-05000001537-2

    130. Sr-05000001537-3

    131. Brd-k77345217-001-01-9

    132. F1908-0156

    133. Gallic Acid, Certified Reference Material, Tracecert(r)

    134. Z966690556

    135. 78563c7d-0e2d-4766-a8ea-670a03c78fcf

    136. Gallic Acid (constituent Of Grape Seeds Oligomeric Proanthocyanidins) [dsc]

    137. 137657-43-3

    2.4 Create Date
    2004-09-16
    3 Chemical and Physical Properties
    Molecular Weight 170.12 g/mol
    Molecular Formula C7H6O5
    XLogP30.7
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count1
    Exact Mass170.02152329 g/mol
    Monoisotopic Mass170.02152329 g/mol
    Topological Polar Surface Area98 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity169
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Therapeutic Uses

    MEDICATION (VET): HAS BEEN USED AS INTESTINAL ASTRINGENT.

    Budavari, S. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 1996., p. 737

    MEDICATION (VET): ANTIDIARRHEAL

    Rossoff, I.S. Handbook of Veterinary Drugs. New York: Springer Publishing Company, 1974., p. 236

    4.2 Minimum/Potential Fatal Human Dose

    3(?). 3= MODERATELY TOXIC: PROBABLE ORAL LETHAL DOSE (HUMAN) 500 MG-5 G/KG; BETWEEN 1 OUNCE AND 1 PINT (OR 1 LB) FOR 70 KG PERSON (150 LB).

    Gosselin, R.E., H.C. Hodge, R.P. Smith, and M.N. Gleason. Clinical Toxicology of Commercial Products. 4th ed. Baltimore: Williams and Wilkins, 1976., p. II-127

    5 Pharmacology and Biochemistry
    5.1 Absorption, Distribution and Excretion

    READILY ABSORBED FROM THE GASTROINTESTINAL TRACT.

    Gosselin, R.E., H.C. Hodge, R.P. Smith, and M.N. Gleason. Clinical Toxicology of Commercial Products. 4th ed. Baltimore: Williams and Wilkins, 1976., p. II-127

    ADMIN TO RABBITS IT IS LARGELY EXCRETED UNCHANGED IN URINE, BUT SMALL AMT ARE ALSO EXCRETED AS PYROGALLOL & 4-METHOXY-3,5-DIHYDROXYBENZOIC ACID.

    Parke, D. V. The Biochemistry of Foreign Compounds. Oxford: Pergamon Press, 1968., p. 167

    5.2 Metabolism/Metabolites

    ... GALLIC ACID...METHYLATED BY CATECHOL O-METHYL TRANSFERASE /TO 3,5-DIHYDROXY-4-METHOXY-BENZOIC ACID/. THIS ENZYME IS LOCALIZED IN SOL FRACTION & IS FOUND IN LIVER, KIDNEYS, SKIN, BLOOD CELLS, GLANDULAR TISSUES & NERVE FIBERS. IT REQUIRES S-ADENOSYLMETHIONINE AS METHYL DONOR &...MG++ OR OTHER DIVALENT IONS.

    Parke, D. V. The Biochemistry of Foreign Compounds. Oxford: Pergamon Press, 1968., p. 85

    ADMIN TO RABBITS IT IS LARGELY EXCRETED UNCHANGED IN URINE, BUT SMALL AMT ARE ALSO EXCRETED AS PYROGALLOL & 4-METHOXY-3,5-DIHYDROXYBENZOIC ACID. DECARBOXYLATION TO PYROGALLOL IS RESULT OF METAB BY INTESTINAL MICROFLORA.

    Parke, D. V. The Biochemistry of Foreign Compounds. Oxford: Pergamon Press, 1968., p. 167

    GALLIC ACID YIELDS GALLIC ACID-BETA-D-GLUCURONIDE IN RABBIT. /FROM TABLE/

    Goodwin, B.L. Handbook of Intermediary Metabolism of Aromatic Compounds. New York: Wiley, 1976., p. G-1

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