DIOCTYL SODIUM SULFOSUCCINATE
Relevant Data
Food Additives Approved in the United States
General Information
| Synonyms: | DOCUSATE SODIUM, DSS |
| Chemical Names: | DIOCTYL SODIUM SULFOSUCCINATE; SODIUM 1,4-Bis-(2-ETHYLHEXYL)-SULFOSUCCINATE |
| CAS number: | 577-11-7 |
| INS: | 480 |
| Functional Class: |
Food Additives EMULSIFIER HUMECTANT |
From apps.who.int
Evaluations
| Evaluation year: | 1995 |
| ADI: | 0-0.1 mg/kg bw |
| Meeting: | 44 |
| Specs Code: | S |
| Report: | TRS 859-JECFA 44/10 |
| Tox Monograph: | FAS 28-JECFA 37/275 (1990) |
| Specification: | COMPENDIUM ADDENDUM 8/FNP 52 Add.8/203 (METALS LIMITS) (2000). R; FAO JECFA Monographs 1 vol.1/477 |
From apps.who.int
GSFA Provisions for DIOCTYL SODIUM SULFOSUCCINATE
| Number | Food Category | Max Level | Notes |
|---|---|---|---|
| 04.1.2.9 | Fruit-based desserts, including fruit-flavoured water-based desserts |
15 mg/kg | Note 383,Note 385,Note 384 |
From www.fao.org
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 23673837 |
| IUPAC Name | sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate |
| 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 |
| Canonical SMILES | CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+] |
| Molecular Formula | C20H37NaO7S |
| Wikipedia | docusate sodium |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 444.559 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 18 |
| Complexity | 546.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 O C B A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g Q A A A A A D Q C k w A K C C A A A B A I I A A C Q C H B A A A A A A A A A A A E A A A A A A B I A A A A C A A A E A A A A A A H D w A A O A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 118.0 |
| Monoisotopic Mass | 444.216 |
| Exact Mass | 444.216 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 2 |
From Pubchem
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid ester - Dicarboxylic acid or derivatives - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Carboxylic acid ester - Carboxylic acid derivative - Organic alkali metal salt - Carbonyl group - Organosulfur compound - Organooxygen compound - Organic oxide - Organic oxygen compound - Organic salt - Organic sodium salt - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
From ClassyFire