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    Amidotrizoic Acid

    ACTIVE PHARMA INGREDIENTS

    MARKET PLACE

    PharmaCompass
    $ API Ref.Price (USD/KG) : 72Xls

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    2D Structure
    Also known as: 50978-11-5, Amidotrizoic acid dihydrate, 3,5-diacetamido-2,4,6-triiodobenzoic acid dihydrate, Chebi:59733, Unii-408463f217, Dsstox_cid_28886
    Molecular Formula
    C11H13I3N2O6
    Molecular Weight
    649.94  g/mol
    InChI Key
    JHQKUXXJPHSPOL-UHFFFAOYSA-N
    FDA UNII
    408463F217
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3,5-diacetamido-2,4,6-triiodobenzoic acid;dihydrate
    2.1.2 InChI
    InChI=1S/C11H9I3N2O4.2H2O/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;;/h1-2H3,(H,15,17)(H,16,18)(H,19,20);2*1H2
    2.1.3 InChI Key
    JHQKUXXJPHSPOL-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I.O.O
    2.2 Other Identifiers
    2.2.1 UNII
    408463F217
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 50978-11-5

    2. Amidotrizoic Acid Dihydrate

    3. 3,5-diacetamido-2,4,6-triiodobenzoic Acid Dihydrate

    4. Chebi:59733

    5. Unii-408463f217

    6. Dsstox_cid_28886

    7. Dsstox_rid_83154

    8. Dsstox_gsid_48960

    9. 2,4,6-triiodo-3,5-diacetamidobenzoic Acid Dihydrate

    10. 408463f217

    11. 3,5-bis(acetylamino)-2,4,6-triiodobenzoic Acid Dihydrate

    12. 3,5-diacetamido-2,4,6-triiodobenzoic Acid--water (1/2)

    13. Cas-50978-11-5

    14. Ncgc00021123-02

    15. Amidotrizoic Acid [ban:jan]

    16. 3,5-diacetamido-2,4,6-triiodobenzoic Acid;dihydrate

    17. Chembl3188504

    18. Dtxsid1048960

    19. Hms3715h18

    20. Act05335

    21. Amy33530

    22. Tox21_113395

    23. Mfcd06408002

    24. Akos025310142

    25. Tox21_113395_1

    26. Ccg-221238

    27. Ncgc00021123-03

    28. As-13492

    29. Ft-0652238

    30. Amidotrizoic Acid, Dehydrate [who-ip]

    31. D96087

    32. 3,5-diacetamido-2,4,6-triiodobenzoicaciddihydrate

    33. Amidotrizoic Acid Dihydrate [ep Monograph]

    34. Sr-01000003031

    35. Sr-01000003031-5

    36. Q27126875

    37. Acidum Amidotrizoicum, Dehydrate [who-ip Latin]

    38. Benzoic Acid, 3,5-bis(acetylamino)-2,4,6-triiodo-, Hydrate (1:2)

    2.3.2 Other Synonyms

    1. Amidotrizoic Acid

    2. Diatrizoic Acid

    3. Diatrizoate

    2.4 Create Date
    2007-02-08
    3 Chemical and Physical Properties
    Molecular Weight 649.94 g/mol
    Molecular Formula C11H13I3N2O6
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count3
    Exact Mass649.7908 g/mol
    Monoisotopic Mass649.7908 g/mol
    Topological Polar Surface Area97.5 Ų
    Heavy Atom Count22
    Formal Charge0
    Complexity391
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3