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    5-Hydroxyisophthalic acid

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    2D Structure
    Also known as: 618-83-7, 5-oxyisophthalic acid, 5-hydroxybenzene-1,3-dicarboxylic acid, Isophthalic acid, 5-hydroxy-, 1,3-benzenedicarboxylic acid, 5-hydroxy-, 5-hydoxyisophthalic acid
    Molecular Formula
    C8H6O5
    Molecular Weight
    182.13  g/mol
    InChI Key
    QNVNLUSHGRBCLO-UHFFFAOYSA-N
    FDA UNII
    95UD7B188K
    5-Hydroxyisophthalic acid is a natural product found in Vitex negundo with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-hydroxybenzene-1,3-dicarboxylic acid
    2.1.2 InChI
    InChI=1S/C8H6O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)
    2.1.3 InChI Key
    QNVNLUSHGRBCLO-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=C(C=C(C=C1C(=O)O)O)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    95UD7B188K
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 618-83-7

    2. 5-oxyisophthalic Acid

    3. 5-hydroxybenzene-1,3-dicarboxylic Acid

    4. Isophthalic Acid, 5-hydroxy-

    5. 1,3-benzenedicarboxylic Acid, 5-hydroxy-

    6. 5-hydoxyisophthalic Acid

    7. 5-hydroxy-1,3-benzenedicarboxylic Acid

    8. Mfcd00002515

    9. 95ud7b188k

    10. Nsc-302088

    11. 5-hydroxy-isophthalic Acid

    12. 5-hydroxyisophthalicacid

    13. 5-hydroxyisosphthalic Acid

    14. Einecs 210-565-7

    15. 5-hipa

    16. Nsc 302088

    17. Brn 2693561

    18. 3,5-dicarboxyphenol

    19. Ec 210-565-7

    20. 4-10-00-02098 (beilstein Handbook Reference)

    21. Schembl139644

    22. Unii-95ud7b188k

    23. Dtxsid1060687

    24. 5-hydroxyisophthalic Acid, 97%

    25. Qnvnlushgrbclo-uhfffaoysa-

    26. Chebi:229984

    27. Str02376

    28. Nsc302088

    29. Akos000120371

    30. Cs-w017132

    31. Ac-11758

    32. Sy006430

    33. Am20060693

    34. H0794

    35. Ns00042244

    36. En300-20270

    37. W-105086

    38. Z104477544

    39. Inchi=1/c8h6o5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9h,(h,10,11)(h,12,13)

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 182.13 g/mol
    Molecular Formula C8H6O5
    XLogP30.7
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count2
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area94.8
    Heavy Atom Count13
    Formal Charge0
    Complexity203
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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