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Docusate Calcium

Docusate Calcium

Synopsis, Chemistry

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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

Docusate Calcium

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 Formula	C₄₀H₇₄CaO₁₄S₂
Molecular Weight	883.2 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	34
Exact Mass	882.4145902 g/mol
Monoisotopic Mass	882.4145902 g/mol
Topological Polar Surface Area	236 Å²
Heavy Atom Count	57
Formal Charge	0
Complexity	526
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	6
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

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.)