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    Technical details about MolPort-001-769-161, learn more about the structure, uses, toxicity, action, side effects and more

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    MolPort-001-769-161

    PharmaCompass

    Phyton is a World Leader in Plant Cell Fermentation Technology and Commercial Manufacturing.

    Athena Pharmaceutiques is a Partner of Choice for Drug Delivery & Life Cycle Management.

    2D Structure
    1. Also known as: 540-38-5, P-iodophenol, Phenol, 4-iodo-, Phenol, p-iodo-, P-hydroxyiodobenzene, 4-hydroxyphenyl iodide
    Molecular Formula
    C6H5IO
    Molecular Weight
    220.01  g/mol
    InChI Key
    VSMDINRNYYEDRN-UHFFFAOYSA-N
    FDA UNII
    BH194BAK0B
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-iodophenol
    2.1.2 InChI
    InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H
    2.1.3 InChI Key
    VSMDINRNYYEDRN-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC=C1O)I
    2.2 Other Identifiers
    2.2.1 UNII
    BH194BAK0B
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. P-iodophenol

    2. Para-iodophenol

    2.3.2 Depositor-Supplied Synonyms

    1. 540-38-5

    2. P-iodophenol

    3. Phenol, 4-iodo-

    4. Phenol, P-iodo-

    5. P-hydroxyiodobenzene

    6. 4-hydroxyphenyl Iodide

    7. 4-iodo-phenol

    8. Para-iodophenol

    9. Bh194bak0b

    10. Chebi:43521

    11. 4-hydroxyiodobenzene

    12. Nsc-91464

    13. P-jodphenol

    14. Iol

    15. Ccris 668

    16. Einecs 208-745-5

    17. Mfcd00002327

    18. Nsc 91464

    19. Unii-bh194bak0b

    20. Paraiodophenol

    21. 4-iodanylphenol

    22. P-iodo-phenol

    23. 4 Iodophenol

    24. 4-iodphenol

    25. Para-iodo-phenol

    26. 4-jodphenol

    27. 4-iodo Phenol

    28. 4-iodophenol, 99%

    29. P-iodophenol [mi]

    30. Schembl5514

    31. Dsstox_cid_30756

    32. Nciopen2_005594

    33. Dsstox_gsid_52186

    34. Chembl56475

    35. P-iodophenol [who-dd]

    36. Dtxsid4052186

    37. Bdbm36300

    38. Zinc391103

    39. Bcp14445

    40. Nsc91464

    41. Tox21_303957

    42. Stl445583

    43. Akos000120743

    44. Ac-5105

    45. Db03002

    46. Gs-6844

    47. Ncgc00357191-01

    48. 4-iodophenol, Purum, >=98.0% (gc)

    49. Cas-540-38-5

    50. Db-006848

    51. Am20040675

    52. Ft-0601339

    53. I0311

    54. I0840

    55. A829921

    56. W-105681

    57. Q27093973

    58. F1905-7213

    59. Z425387782

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 220.01 g/mol
    Molecular Formula C6H5IO
    XLogP32.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count0
    Exact Mass219.93851 g/mol
    Monoisotopic Mass219.93851 g/mol
    Topological Polar Surface Area20.2 Ų
    Heavy Atom Count8
    Formal Charge0
    Complexity66.9
    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-Iodophenol has known human metabolites that include (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-iodophenoxy)oxane-2-carboxylic acid.

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

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