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    CAS 619-58-9

    BUILDING BLOCK

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    2D Structure
    Also known as: 619-58-9, P-iodobenzoic acid, Benzoic acid, 4-iodo-, Benzoic acid, p-iodo-, P-iodobenzenecarboxylic acid, 4-iodo-benzoic acid
    Molecular Formula
    C7H5IO2
    Molecular Weight
    248.02  g/mol
    InChI Key
    GHICCUXQJBDNRN-UHFFFAOYSA-N
    FDA UNII
    IPO4LYQ1EN
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-iodobenzoic acid
    2.1.2 InChI
    InChI=1S/C7H5IO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
    2.1.3 InChI Key
    GHICCUXQJBDNRN-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC=C1C(=O)O)I
    2.2 Other Identifiers
    2.2.1 UNII
    IPO4LYQ1EN
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (125i)-para-iodobenzoate

    2. 4-iodobenzoic Acid, 125i-

    3. Para-iodobenzoate

    2.3.2 Depositor-Supplied Synonyms

    1. 619-58-9

    2. P-iodobenzoic Acid

    3. Benzoic Acid, 4-iodo-

    4. Benzoic Acid, P-iodo-

    5. P-iodobenzenecarboxylic Acid

    6. 4-iodo-benzoic Acid

    7. 4-jodbenzoesaeure

    8. Mfcd00002533

    9. 4-iodo Benzoic Acid

    10. Ipo4lyq1en

    11. Chembl101265

    12. Nsc-3773

    13. 4-iodobenzoicacid

    14. 4-jodbenzoesaeure [german]

    15. Nsc-176127

    16. Unii-ipo4lyq1en

    17. Nsc 3773

    18. Einecs 210-603-2

    19. Brn 1860232

    20. P-iodo-benzoic Acid

    21. 4 -iodobenzoic Acid

    22. Para-iodobenzoic Acid

    23. 4-iodobenzoic Acid, 98%

    24. Schembl79334

    25. Iodobenzoic Acid, P-

    26. Dtxsid20862304

    27. Nsc3773

    28. Zinc167246

    29. Act00967

    30. Bdbm50405325

    31. Stk256891

    32. Akos000118868

    33. Cs-w014112

    34. Mf-0039

    35. Ac-22933

    36. Sy001356

    37. Db-014490

    38. Am20040877

    39. Ft-0618782

    40. I0054

    41. D70923

    42. 4-iodobenzoic Acid, Purum, >=97.0% (hplc)

    43. Ae-562/42923958

    44. W-105069

    45. Q27280838

    46. Z57636572

    47. F2191-0085

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 248.02 g/mol
    Molecular Formula C7H5IO2
    XLogP33
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count1
    Exact Mass247.93343 g/mol
    Monoisotopic Mass247.93343 g/mol
    Topological Polar Surface Area37.3 Ų
    Heavy Atom Count10
    Formal Charge0
    Complexity128
    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

    4-Iodobenzoic acid has known human metabolites that include 4-Iodobenzoyl glyucuronide.

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