Basic information
- CAS
128-49-4- Standard 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]- InChIKey
DWKPZOZZBLWFJX-UHFFFAOYSA-L- Molecular formula
- C40H74CaO14S2
- Average molar mass
- 883.2 g/mol
- Monoisotopic mass
- 882.41459003
Overview
Docusate Calcium is the calcium salt of docusate, a dioctyl salt and an emollient laxative with stool-softening activity. Docusate decreases surface tension and emulsification of fecal matter and allows water to penetrate and mix with stool. As a result, it softens the stool.
Names & identifiers
- Preferred name
- Docusate Calcium
- IUPAC
- calcium bis(1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate)
- English name
- DOCUSATE CALCIUM (500 MG)
- Molecular formula
- C20H40CaO7S
- Molecular weight
- 464.67
Names & synonyms
DOCUSATE CALCIUM128-49-4Dioctyl calcium sulfosuccinateSurfak6K7YS503HC1,4-Bis(2-ethylhexyl) sulfosuccinate, calcium saltButanedioic acid, sulfo-, 1,4-bis(2-ethylhexyl) ester, calcium saltDTXSID2044212Kao TinStool Softener LaxativeRefChem:55060Preferred Stool Softener
Show more names
docusatecalciumDocusate calcium (2:1)DOCUSATE CALCIUM (500 MG)Docusate Calcium (1224700)calcium dioctyl sulfosuccinateDi-(2-ethylhexyl) calcium sulfosuccinateTIANFU-CHEM CAS:128-49-4 DOCUSATE CALCIUM (500 MG)calcium 1,4-bis(2-ethylhexyl) bis(2-sulphosuccinate)calcium,1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonateBis[3-sulfosuccinic acid 1,4-bis(2-ethylhexyl)]calcium salt
Rite Aid Stool SoftenerStool Softener DC LaxativeDTXCID0024212Good Neighbor Pharmacy Stool SoftenerDioctyl Sulfosuccinic Acid, Calcium Salt204-889-8Butanedioic acid,2-sulfo-, 1,4-bis(2-ethylhexyl) ester, calcium salt (2:1)calcium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate
Properties
Computed structural properties
- Topological polar surface area
- 236 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 34
- Heavy atoms
- 57
- Formal charge
- 0
- Complexity
- 526
Physicochemical properties
- Boiling point
- 339 ℃[at · 339℃[at 101 325 Pa]
- Density
- 1.021 · 1.021[at 20℃]
- vapor pressure
- 0 Pa · 0Pa at 20℃
- storage temp.
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- solubility
- DMSO (Slightly, Heated), Methanol (Slightly)
- form
- Solid
- color
- White to Off-White
- Water Solubility
- 6 g/L · 6g/L at 20℃
- Stability
- Hygroscopic
- Major Application
- pharmaceutical (small molecule)
- 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
- InChIKey
- DWKPZOZZBLWFJX-UHFFFAOYSA-L
- SMILES
- [Ca+2].[S](=O)(=O)([O-])C(CC(=O)OCC(CCCC)CC)C(=O)OCC(CCCC)CC.[S](=O)(=O)([O-])C(CC(=O)OCC(CCCC)CC)C(=O)OCC(CCCC)CC
- LogP
- 8.9 at · 8.9 at 20℃
- FDA UNII
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 8.5% (5 of 59) of reports.
Warning
H315 (91.5%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 59 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Status: Active Update: 03-03-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/26439
1,4-Bis(2-ethylhexyl) sulfosuccinate, calcium salt: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesSkin Irrit. 2 (91.5%)
Safety data
- wgk
- WGK 3
- hs_code
- 2917197055
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
- Precautionary statements
- P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
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.
Applications
UsesStool softener.
UsesCalcium salt of Docusate, used for the treatment of constipation, acting as a laxative or stool softener.
Upstream & downstream products
Upstream raw materials
Suppliers19 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
天津狄克特科技有限公司22-58627059 13920586291 · [email protected]
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
Alfa Chemistry1-516-6625404 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…