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    CAS 60239-18-1

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: Dota, 60239-18-1, 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid, Dota acid, 1,4,7,10-dota, 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
    Molecular Formula
    C16H28N4O8
    Molecular Weight
    404.42  g/mol
    InChI Key
    WDLRUFUQRNWCPK-UHFFFAOYSA-N
    FDA UNII
    1HTE449DGZ
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
    2.1.2 InChI
    InChI=1S/C16H28N4O8/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
    2.1.3 InChI Key
    WDLRUFUQRNWCPK-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    1HTE449DGZ
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 1,4,7,10-dota

    2. 1,4,7,10-tetraazacyclododecane- 1,4,7,10-tetraacetic Acid

    3. 1,4,7,10-tetraazacyclododecane--n,n',n'',n'''-tetraacetic Acid

    4. 1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

    5. 2,2',2'',2'''-(1,4,7,10-tetraazacyclododecane-1,4,7,10-tetryl)tetraacetic Acid

    6. Cudota

    7. Dota

    8. Dota Acid

    2.3.2 Depositor-Supplied Synonyms

    1. Dota

    2. 60239-18-1

    3. 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic Acid

    4. Dota Acid

    5. 1,4,7,10-dota

    6. 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic Acid

    7. 1,4,7,10-tetraazacyclododecane-n,n',n'',n'''-tetraacetic Acid

    8. Chebi:61028

    9. Dot-a

    10. Mfcd00068657

    11. Nsc-681107

    12. 1hte449dgz

    13. Mls001333612

    14. Tetraxetan (usan)

    15. Nsc681107

    16. 2,2',2'',2'''-(1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl)tetraacetic Acid

    17. 2,2',2',2'''-(1,4,7,10-tetraazacyclododecane-1,4,7,10-tetryl)tetraacetic Acid

    18. Smr000857276

    19. Tetraxetan [usan]

    20. Unii-1hte449dgz

    21. Tetraxetanum

    22. Gadoterate-meglumine

    23. 1,4,7,10-tetraazacyclododecane- 1,4,7,10-tetraacetic-acid

    24. Nsc 681107

    25. Gadobutrol Impurity 9

    26. Tetraxetan [inn]

    27. Tetraxetan [usan:inn]

    28. Dota [mi]

    29. Epitope Id:146095

    30. Tetraxetan [usp-rs]

    31. Schembl18018

    32. Cid_121841

    33. Gtpl5538

    34. Chembl1721515

    35. Bdbm88700

    36. Amy5853

    37. Dtxsid60208984

    38. Hms2236n04

    39. Hms3373h02

    40. Tetraxetan [usp Monograph]

    41. Bcp13075

    42. Zinc22059268

    43. Akos015854210

    44. Ncgc00246979-01

    45. Ac-31772

    46. As-19566

    47. Nci60_028933

    48. Sy057414

    49. 3-(dimethyloctadecylammonio)propanesulfonate

    50. Cs-0046228

    51. Ft-0606756

    52. T1875

    53. D06092

    54. F16414

    55. A851290

    56. Q161515

    57. J-650232

    58. 1,4,7,10-tetraazacylododeane-1,4,7,10-tetraacetic Acid

    59. 1,4,7,10-tetraazacyclododecane N,n',n",n'"-tetraacetic Acid

    60. 1,4,7,10-tetraazacyclododecane- 1,4,7,10-tetraacetic Acid

    61. 1,4,7,10-tetraazacyclododecane-n,n',n', N'''-tetraacetic Acid

    62. 1,4,7,10-tetraazacyclododecane-n,n'n'',n'''-tetraacetic Acid

    63. 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic Acid, >=97.0% (chn)

    64. 1,4,7,10-tetraazacyclododecane-n,n',n'',n'''-tetraacetic Acid, Min. 98% Dota

    65. 2,2',2'',2'''-(1,4,7,10-tetraazacyclododecane-1,4,7,10-tetryl)tetraacetic Acid

    66. 2-[4,7,10-tris(2-hydroxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoic Acid

    67. 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetic Acid

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 404.42 g/mol
    Molecular Formula C16H28N4O8
    XLogP3-10.6
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count12
    Rotatable Bond Count8
    Exact Mass404.19071386 g/mol
    Monoisotopic Mass404.19071386 g/mol
    Topological Polar Surface Area162 Ų
    Heavy Atom Count28
    Formal Charge0
    Complexity447
    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 MeSH Pharmacological Classification

    Chelating Agents

    Chemicals that bind to and remove ions from solutions. Many chelating agents function through the formation of COORDINATION COMPLEXES with METALS. (See all compounds classified as Chelating Agents.)