Docusate Sodium

• CAS: 577-11-7
• Catalog Number: ACM577117
• Category: Inhibitors
• Molecular Weight: 444.56
• Molecular Formula: C20H37NaO7S
• Description: Docusate, also known as docusate salts or dioctyl sulfosuccinate, is a laxative used to treat constipation. It is considered a good choice in children who have hard feces. For constipation due to the use of opiates it may be used with a stimulant laxative. It can be taken by mouth or rectally. Usually it works in one to three days.Side effects are uncommon. Rarely there may be abdominal cramps or diarrhea. Long term use may cause poor bowel function. Docusate is acceptable during pregnancy and breastfeeding. It is a laxative of the stool softener type and works by allowing more water to be absorbed by the feces. It typically comes in the form of a sodium, calcium, or potassium salts.It is on the World Health Organization’s List of Essential Medicines, the most important medications needed in a basic health system. It is available as a generic medication and is not very expensive. In the United States one hundred doses are about 14 USD. Dioctyl sodium sulfosuccinate is also used as a food additive, emulsifier, dispersant, and wetting agent, among others.
• Synonyms: Docusate sodium salt; Sulfosuccinic acid bis(2-ethylhexyl) ester sodium salt
• IUPAC Name: sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate
• Canonical SMILES: CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C20H38O7S.Na/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h16-18H,5-15H2,1-4H3,(H,23,24,25);/q;+1/p-1
• InChI Key: APSBXTVYXVQYAB-UHFFFAOYSA-M
• Melting Point: 173-179 °C(lit.)
• Flash Point: 199ºC
• Density: 1.1g/ml
• Solubility: SOL IN WATER (G/L): 15 (25 °C), 23 (40 °C), 30 (50 °C), 55 (70 °C); SOL IN CARBON TETRACHLORIDE, PETROLEUM ETHER, NAPHTHA, XYLENE, DIBUTYL PHTHALATE, LIQUID PETROLATUM, ACETONE, ALCOHOL, VEGETABLE OILS; VERY SOL IN WATER-MISCIBLE ORGANIC SOLVENTS;FREELY SOL IN GLYCERIN;Water Solubility = 71000 mg/L @ 25 °C
• Appearance: Solid
• Storage: 4°C, sealed storage, away from moisture and light*In solvent : -80°C, 6 months; -20°C, 1 month (sealed storage, away from moisture and light)
• Active Content: 80%
• Color/Form: WHITE, WAX-LIKE SOLID
• Complexity: 546
• Covalently-Bonded Unit Count: 2
• Decomposition: WHEN HEATED TO DECOMP, EMITS TOXIC FUMES.
• Defined Atom Stereocenter Count: 0
• EC Number: 209-406-4
• Exact Mass: 444.21576897
• Formal Charge: 0
• Hazard Codes: Xn
• Hazard Statements: Xn,Xi
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Heavy Atom Count: 29
• HS Code: 2914509090
• Hydrogen Bond Acceptor Count: 7
• Hydrogen Bond Donor Count: 0
• Isomeric SMILES: CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+]
• LogP: 4.89030
• MDL Number: MFCD00012455
• Monoisotopic Mass: 444.21576897
• Odor: CHARACTERISTIC ODOR
• Physical State: Solid
• PSA: 118.18
• Rotatable Bond Count: 8
• Safety Description: 26-39-37/39-36
• Shipping: Can be shipped at room temperature, where not in use may vary.
• Stability: Stable. Combustible. Incompatible with strong oxidizing agents.
• Storage Conditions: 2-8ºC
• Supplemental Hazard Statements: H302-H319-H361-H362-H402-H315-H318
• Symbol: GHS05,GHS07,GHS08
• Topological Polar Surface Area: 118 Ų
• UNII: F05Q2T2JA0
• WGK Germany: 2

Custom Q&A

What is the molecular formula of Docusate Sodium?

The molecular formula of Docusate Sodium is C20H37NaO7S.

What are some synonyms for Docusate Sodium?

Some synonyms for Docusate Sodium are Dioctyl sodium sulfosuccinate, Aerosol OT, and Dioctyl sulfosuccinate sodium salt.

What is the molecular weight of Docusate Sodium?

The molecular weight of Docusate Sodium is 444.6 g/mol.

What is the IUPAC name of Docusate Sodium?

The IUPAC name of Docusate Sodium is sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate.

What is the InChI code for Docusate Sodium?

The InChI code for Docusate Sodium is InChI=1S/C20H38O7S.Na/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h16-18H,5-15H2,1-4H3,(H,23,24,25);/q;+1/p-1

What is the InChIKey for Docusate Sodium?

The InChIKey for Docusate Sodium is APSBXTVYXVQYAB-UHFFFAOYSA-M.

What is the Canonical SMILES of Docusate Sodium?

The Canonical SMILES of Docusate Sodium is CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+].

What is the hydrogen bond donor count of Docusate Sodium?

The hydrogen bond donor count of Docusate Sodium is 0.

What is the hydrogen bond acceptor count of Docusate Sodium?

The hydrogen bond acceptor count of Docusate Sodium is 7.

How many rotatable bonds does Docusate Sodium have?

Docusate Sodium has 18 rotatable bonds.