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    CAS 35453-19-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 35453-19-1, 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid, 5-amino-2,4,6-triiodo-1,3-benzenedicarboxylic acid, 1,3-benzenedicarboxylic acid, 5-amino-2,4,6-triiodo-, 5-amino-2,4,6-iodoisophthalic acid, Mfcd00190167
    Molecular Formula
    C8H4I3NO4
    Molecular Weight
    558.83  g/mol
    InChI Key
    JEZJSNULLBSYHV-UHFFFAOYSA-N
    FDA UNII
    A17G990RT0
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid
    2.1.2 InChI
    InChI=1S/C8H4I3NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h12H2,(H,13,14)(H,15,16)
    2.1.3 InChI Key
    JEZJSNULLBSYHV-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1(=C(C(=C(C(=C1I)N)I)C(=O)O)I)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    A17G990RT0
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 35453-19-1

    2. 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic Acid

    3. 5-amino-2,4,6-triiodo-1,3-benzenedicarboxylic Acid

    4. 1,3-benzenedicarboxylic Acid, 5-amino-2,4,6-triiodo-

    5. 5-amino-2,4,6-iodoisophthalic Acid

    6. Mfcd00190167

    7. Isophthalic Acid, 5-amino-2,4,6-triiodo-

    8. A17g990rt0

    9. 2,4,6-triiodo-5-aminoisophthalic Acid

    10. Unii-a17g990rt0

    11. Einecs 252-575-4

    12. 5-amino-2,4,6-triiodoisophthalicacid

    13. 4b9h

    14. Ec 252-575-4

    15. Yswg562

    16. Mls006011502

    17. Schembl377437

    18. Dtxsid10188969

    19. Bcp13935

    20. Zinc4806327

    21. Stl290529

    22. Akos005287314

    23. Ac-8409

    24. Cs-w022287

    25. Iohexol Impurity K [ep Impurity]

    26. As-12308

    27. Smr002528285

    28. Sy030125

    29. Am20060610

    30. Bb 0310408

    31. Ft-0619972

    32. 5-amino-2,4,6-triiodoisophthalic Acid, 95%

    33. O11343

    34. Sr-01000944807

    35. Sr-01000944807-1

    36. W-106670

    37. Q27273489

    38. F6782-3693

    39. Z1270446351

    40. 5-amino-2,4,6-triiodoisophthalic Acid, Analytical Standard

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 558.83 g/mol
    Molecular Formula C8H4I3NO4
    XLogP32.2
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count2
    Exact Mass558.7275 g/mol
    Monoisotopic Mass558.7275 g/mol
    Topological Polar Surface Area101 Ų
    Heavy Atom Count16
    Formal Charge0
    Complexity286
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1