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    125572-95-4

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 125572-95-4, 2,2',2'',2'''-(trans-cyclohexane-1,2-diylbis(azanetriyl))tetraacetic acid hydrate, Dcta (monohydrate), 1,2-cyclohexanedinitrilotetraacetic acid, Dcta, 2,2',2'',2'''-((1r,2r)-rel-cyclohexane-1,2-diylbis(azanetriyl))tetraacetic acid hydrate
    Molecular Formula
    C14H24N2O9
    Molecular Weight
    364.35  g/mol
    InChI Key
    VASZYFIKPKYGNC-DHTOPLTISA-N
    FDA UNII
    V3971SG9LH
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate
    2.1.2 InChI
    InChI=1S/C14H22N2O8.H2O/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16(7-13(21)22)8-14(23)24;/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24);1H2/t9-,10-;/m1./s1
    2.1.3 InChI Key
    VASZYFIKPKYGNC-DHTOPLTISA-N
    2.1.4 Canonical SMILES
    C1CCC(C(C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.O
    2.1.5 Isomeric SMILES
    C1CC[C@H]([C@@H](C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.O
    2.2 Other Identifiers
    2.2.1 UNII
    V3971SG9LH
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Cdta

    2. Cdta, Calcium Salt

    3. Cdta, Calcium, Sodium Salt

    4. Cdta, Magnesium, Sodium Salt

    5. Cdta, Manganese (2-), Disodium Salt

    6. Cdta, Sodium Salt

    7. Cu-cdta

    8. Cyclohexanediaminetetraacetic Acid

    9. Dcta

    10. Diaminocyclohexanetetraacetic Acid

    11. Fe-cdta

    12. Gd-cdta

    13. Mn-cdta

    14. Ni-cdta

    2.3.2 Depositor-Supplied Synonyms

    1. 125572-95-4

    2. 2,2',2'',2'''-(trans-cyclohexane-1,2-diylbis(azanetriyl))tetraacetic Acid Hydrate

    3. Dcta (monohydrate)

    4. 1,2-cyclohexanedinitrilotetraacetic Acid

    5. Dcta

    6. 2,2',2'',2'''-((1r,2r)-rel-cyclohexane-1,2-diylbis(azanetriyl))tetraacetic Acid Hydrate

    7. V3971sg9lh

    8. Mfcd00149243

    9. Glycine, N,n'-(1r,2r)-1,2-cyclohexanediylbis[n-(carboxymethyl)-, Hydrate (1:1), Rel-

    10. 2-[[(1r,2r)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic Acid;hydrate

    11. Trans-1,2-cyclohexanediaminetetraacetic Acid Monohydrate

    12. Cyclohexane-1,2-diamine-n,n,n',n'-tetraacetic Acid Monohydrate, Trans-

    13. Glycine, N,n'-(1r,2r)-1,2-cyclohexanediylbis(n-(carboxymethyl)-, Hydrate (1:1), Rel-

    14. Glycine, N,n'-(1r,2r)-1,2-cyclohexanediylbis(n-(carboxymethyl)-, Monohydrate, Rel-

    15. Glycine, N,n'-1,2-cyclohexanediylbis(n-(carboxymethyl)-, Monohydrate, Trans-(+/-)-

    16. Rel-n,n'-(1r,2r)-1,2-cyclohexanediylbis(n-(carboxymethyl)glycine Hydrate (1:1)

    17. C14h24n2o9

    18. Cheltrade Mark-cd

    19. Glycine, N,n'-(1r,2r)-1,2-cyclohexanediylbis[n-(carboxymethyl)-, Monohydrate, Rel- (9ci); Glycine, N,n'-1,2-cyclohexanediylbis[n-(carboxymethyl)-, Monohydrate, Trans-(+/-)-; Rel-n,n'-(1r,2r)-1,2-cyclohexanediylbis[n-(carboxymethyl)glycine Hydrate (1:1); Trans-1,2-diaminocyclohexane-n,n,n',n'-tetraacetic Acid Monohydrate

    20. Unii-v3971sg9lh

    21. Schembl303864

    22. Dtxsid20369106

    23. Vaszyfikpkygnc-dhtopltisa-n

    24. Akos015903582

    25. Cs-w013894

    26. Hy-w013178

    27. Ds-15383

    28. 13291-61-7 (.xh2o)

    29. O10553

    30. J-005247

    31. Q27291483

    32. (1,2-cyclohexylenedinitrilo)tetraacetic Acid Monohydrate

    33. Trans-1,2-cyclohexane Diamine Tetraacetic Acid Monohydrate

    34. Trans-cyclohexane-1,2-diamine-n,n,n',n'-tetraacetic Acid Monohydrate

    35. 2,2',2'',2'''-(trans-cyclohexane-1,2-diyl-bis(azanetriyl))tetraacetic Acid Hydrate

    36. 2,2',2'',2'''-(trans-cyclohexane-1,2-diylbis(azanetriyl))tetraaceticacidhydrate

    37. 2,2',2'',2'''-[(1r,2r)-cyclohexane-1,2-diyldinitrilo]tetraacetic Acid--water (1/1)

    38. Trans-1,2-diaminocyclohexane-n,n,n',n'-tetraacetic Acid Monohydrate, >=99% (titration)

    39. Trans-1,2-diaminocyclohexane-n,n,n',n'-tetraacetic Acid Monohydrate, P.a., 99%

    40. {[(1r,2r)-2-[bis(carboxymethyl)amino]cyclohexyl](carboxymethyl)amino}acetic Acid Hydrate

    41. Trans-1,2-diaminocyclohexane-n,n,n',n'-tetraacetic Acid Monohydrate, Acs Reagent, 97.5-100.5%

    2.4 Create Date
    2005-07-19
    3 Chemical and Physical Properties
    Molecular Weight 364.35 g/mol
    Molecular Formula C14H24N2O9
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count10
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area157
    Heavy Atom Count25
    Formal Charge0
    Complexity419
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
    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.)