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    Docusate Calcium

    ACTIVE PHARMA INGREDIENTS

    MARKET PLACE

    REF. STANDARDS & IMPURITIES

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 128-49-4, Dioctyl calcium sulfosuccinate, Surfak, 6k7ys503hc, Calcium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate, Butanedioic acid, sulfo-, 1,4-bis(2-ethylhexyl) ester, calcium salt
    Molecular Formula
    C40H74CaO14S2
    Molecular Weight
    883.2  g/mol
    InChI Key
    DWKPZOZZBLWFJX-UHFFFAOYSA-L
    FDA UNII
    6K7YS503HC
    All-purpose surfactant, wetting agent, and solubilizer used in the drug, cosmetics, and food industries. It has also been used in laxatives and as cerumenolytics. It is usually administered as either the calcium, potassium, or sodium salt.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    calcium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate
    2.1.2 InChI
    InChI=1S/2C20H38O7S.Ca/c2*1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h2*16-18H,5-15H2,1-4H3,(H,23,24,25);/q;;+2/p-2
    2.1.3 InChI Key
    DWKPZOZZBLWFJX-UHFFFAOYSA-L
    2.1.4 Canonical SMILES
    CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Ca+2]
    2.2 Other Identifiers
    2.2.1 UNII
    6K7YS503HC
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Aerosol Ot

    2. Colace

    3. Deh Na Ss

    4. Deh-na-ss

    5. Diethylhexyl Sodium Sulfosuccinate

    6. Dioctyl Sulfosuccinate

    7. Dioctyl Sulfosuccinate, Sodium

    8. Dioctyl Sulfosuccinates

    9. Dioctyl Sulfosuccinic Acid

    10. Dioctyl Sulfosuccinic Acid, Ammonium Salt

    11. Dioctyl Sulfosuccinic Acid, Barium Salt

    12. Dioctyl Sulfosuccinic Acid, Calcium Salt

    13. Dioctyl Sulfosuccinic Acid, Magnesium Salt

    14. Dioctyl Sulfosuccinic Acid, Potassium Salt

    15. Dioctyl Sulfosuccinic Acid, Sodium Salt

    16. Dioctylsulfosuccinate

    17. Dioctylsulphosuccinate, Sodium

    18. Docusate

    19. Docusate Potassium

    20. Docusate Sodium

    21. Doss

    22. Sodium Bis(2-ethylhexyl)sulfosuccinate

    23. Sodium Dioctyl Sulfosuccinate

    24. Sodium Dioctylsulphosuccinate

    25. Sodium Sulfosuccinate, Diethylhexyl

    26. Sulfosuccinate, Diethylhexyl Sodium

    27. Sulfosuccinate, Dioctyl

    28. Sulfosuccinates, Dioctyl

    29. Sulfosuccinic Acid Bis(2-ethylhexyl) Ester

    2.3.2 Depositor-Supplied Synonyms

    1. 128-49-4

    2. Dioctyl Calcium Sulfosuccinate

    3. Surfak

    4. 6k7ys503hc

    5. Calcium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate

    6. Butanedioic Acid, Sulfo-, 1,4-bis(2-ethylhexyl) Ester, Calcium Salt

    7. 1,4-bis(2-ethylhexyl) Sulfosuccinate, Calcium Salt

    8. Docusate Calcium [usan]

    9. Unii-6k7ys503hc

    10. Docusate Calcium [usan:usp]

    11. Einecs 204-889-8

    12. Surfak (tn)

    13. Calcium 1,4-bis(2-ethylhexyl) Bis(2-sulphosuccinate)

    14. Docusate Calcium (usp)

    15. Schembl29772

    16. Docusate Calcium [mi]

    17. Chembl2106608

    18. Docusate Calcium [vandf]

    19. Dtxsid2044212

    20. Docusate Calcium [mart.]

    21. Docusate Calcium [usp-rs]

    22. Docusate Calcium [who-dd]

    23. Calcium Di-2-ethylhexylsulfosuccinate

    24. Docusate Calcium [usp Monograph]

    25. D03885

    26. D93055

    27. Q27265042

    28. Bis(2-ethylhexyl) Sulfosuccinate Hemicalcium Salt

    29. Calcium1,4-bis((2-ethylhexyl)oxy)-1,4-dioxobutane-2-sulfonate

    30. Calcium 1,4-bis((2-ethylhexyl)oxy)-1,4-dioxobutane-2-sulfonate

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 883.2 g/mol
    Molecular Formula C40H74CaO14S2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count14
    Rotatable Bond Count34
    Exact Mass882.4145902 g/mol
    Monoisotopic Mass882.4145902 g/mol
    Topological Polar Surface Area236 Ų
    Heavy Atom Count57
    Formal Charge0
    Complexity526
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count6
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Surface-Active Agents

    Agents that modify interfacial tension of water; usually substances that have one lipophilic and one hydrophilic group in the molecule; includes soaps, detergents, emulsifiers, dispersing and wetting agents, and several groups of antiseptics. (See all compounds classified as Surface-Active Agents.)