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    Thymol Iodide

    ACTIVE PHARMA INGREDIENTS

    FINISHED DOSAGE FORMULATIONS

    PharmaCompass
    $ API Ref.Price (USD/KG) : 164Xls

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    2D Structure
    Also known as: 552-22-7, Iodothymol, Iodistol, Iodohydromol, Annidalin, Aristol
    Molecular Formula
    C20H24I2O2
    Molecular Weight
    550.2  g/mol
    InChI Key
    SHOKWSLXDAIZPP-UHFFFAOYSA-N
    FDA UNII
    A51HJM3XSU
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [4-(4-iodooxy-2-methyl-5-propan-2-ylphenyl)-5-methyl-2-propan-2-ylphenyl] hypoiodite
    2.1.2 InChI
    InChI=1S/C20H24I2O2/c1-11(2)15-9-17(13(5)7-19(15)23-21)18-10-16(12(3)4)20(24-22)8-14(18)6/h7-12H,1-6H3
    2.1.3 InChI Key
    SHOKWSLXDAIZPP-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC(=C(C=C1C2=CC(=C(C=C2C)OI)C(C)C)C(C)C)OI
    2.2 Other Identifiers
    2.2.1 UNII
    A51HJM3XSU
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 552-22-7

    2. Iodothymol

    3. Iodistol

    4. Iodohydromol

    5. Annidalin

    6. Aristol

    7. Iodosol

    8. Iothymol

    9. Lothymol

    10. Thymiode

    11. Thymiodol

    12. Thymodin

    13. Thymotol

    14. Iosol

    15. Thymoliodide

    16. [4-(4-iodooxy-2-methyl-5-propan-2-ylphenyl)-5-methyl-2-propan-2-ylphenyl] Hypoiodite

    17. A51hjm3xsu

    18. 5,5'-diisopropyl-2,2'-dimethylbiphenyl-4,4'-diyl Dihypoiodite

    19. Nsc-2222

    20. Ncgc00159504-02

    21. 1,1'-biphenyl, 4,4'-bis(iodooxy)-2,2'-dimethyl-5, 5'-bis(1-methylethyl)-

    22. 4,4'-bis(iodooxy)-2,2'-dimethyl-5,5'-bis(1-methylethyl-1,1'-biphenyl

    23. Dsstox_cid_26081

    24. Dsstox_rid_81323

    25. Dsstox_gsid_46081

    26. Diiododithymol

    27. Bithymol Diiodide

    28. Dithymol Diiodide

    29. Cas-552-22-7

    30. Iodothymol (van)

    31. Thymol Iodide [nf]

    32. Unii-a51hjm3xsu

    33. Thymol-iodide

    34. Hsdb 867

    35. Nsc 2222

    36. Einecs 209-007-5

    37. Thymol Iodide [hsdb]

    38. Schembl467308

    39. Thymol Iodide [vandf]

    40. Thymol Iodide [who-dd]

    41. Chembl1482931

    42. Dtxsid3046081

    43. Nsc2222

    44. Hy-b1796

    45. Zinc4217551

    46. Tox21_111723

    47. Akos024319269

    48. Tox21_111723_1

    49. 4,4'-bis(i4,4'-bodooxy)-2,2'-dimethyl-5,5'-bis(1-methylethyl-1,1'-biphenyl

    50. Hypoiodous Acid, 2,2'-dimethyl-5,5'-bis(1-methylethyl)(1,1'-biphenyl)-4,4'-diyl Ester

    51. Ncgc00159504-03

    52. Ncgc00159504-04

    53. Thymol Iodide Or Dithymol Diiodide

    54. Bs-28664

    55. Cs-0013832

    56. Sr-01000883682

    57. Sr-01000883682-1

    58. Q27273640

    59. 1, 4,4'-bis(iodooxy)-2,2'-dimethyl-5,5'-bis(1-methylethyl)-

    60. 4'-(iodooxy)-2,2'-dimethyl-5,5'-bis(propan-2-yl)-[1,1'-biphenyl]-4-yl Hypoiodite

    61. Hypoiodous Acid,2'-dimethyl-5,5'-bis(1-methylethyl)[1,1'-biphenyl]-4,4'-diyl Ester

    62. Hypoiodous Acid, I,i'-(2,2'-dimethyl-5,5'-bis(1-methylethyl)(1,1'-biphenyl)-4,4'-diyl) Ester

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 550.2 g/mol
    Molecular Formula C20H24I2O2
    XLogP38.2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count3
    Exact Mass549.98658 g/mol
    Monoisotopic Mass549.98658 g/mol
    Topological Polar Surface Area18.5 Ų
    Heavy Atom Count24
    Formal Charge0
    Complexity352
    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 Minimum/Potential Fatal Human Dose

    3. 3= MODERATELY TOXIC: PROBABLE ORAL LETHAL DOSE (HUMAN), BETWEEN 1 OUNCE & 1 PINT (OR 1 LB) FOR 70 KG PERSON (150 LB). /IODIDE SALTS/

    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-78