Docusate sodium (AOT) - PharmPure™, USP , CAS No.577-11-7

CAS: 577-11-7 Cat. No.: D476741 Formula: C₂₀H₃₇NaO₇S Molecular Weight: 444.56 Beilstein Registry Number: 4117588 EC Number: 209-406-4

GRADE & PURITY PharmPure™, USP

Synonyms

AOT | Bloat treatment | Ins-480 | MFCD00012455 | Nikkol otp-75 | Requtol | Dioctyl | Diotilan | Docusato sodico [INN-Spanish] | DTXCID102959 | Dioctyl sulfosuccinate sodium salt | Manoxal OT | Solusol-75% | 2-Ethylhexyl sulfosuccinate sodium | Alkasurf SS

Storage

Room temperature

Overview

Docusate sodium (sodium dioctylsulfosuccinate, DOSS) is commonly used as a surfactant, food additive and stool softener.Docusate sodium (DOSS, AOT) has been used in the preparation of the following:Luminescent ceramics (phosphors).Stock solution during the quantification of DOSS in sea food by using liquid chromatography tandem mass spectrometry (LC-MS/MS).AOT-water-isooctane reverse micelle systemIt has also been used in a study to understand its effect on protein bioactivity, when it is co-encapsulates with proteins in polymer based microsphere systems.Forms reverse micelles in hydrocarbon solvents; Suitable for the solubilization of the major myelin transmembrane proteolipid

Specifications

Synonyms

AOT | Bloat treatment | Ins-480 | MFCD00012455 | Nikkol otp-75 | Requtol | Dioctyl | Diotilan | Docusato sodico [INN-Spanish] | DTXCID102959 | Dioctyl sulfosuccinate sodium salt | Manoxal OT | Solusol-75% | 2-Ethylhexyl sulfosuccinate sodium | Alkasurf SS

Specifications & Purity

PharmPure™, USP

Storage

Room temperature

Grade

PharmPure™, USP

Names and Identifiers

• Pubchem Sid: 504769589
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769589
• Canonical Smiles: CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+]
• IUPAC Name: sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate
• InChIKey: APSBXTVYXVQYAB-UHFFFAOYSA-M
• 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
• Isomeric SMILES: CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+]
• WGK Germany: 3
• RTECS: WN0525000
• Molecular Weight: 444.56
• Beilstein: 4117588
• Reaxy-Rn: 4117588
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4117588&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acid esters

• 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: Dicarboxylic acids and derivatives Sulfonyls Organosulfonic acids Alkanesulfonic acids Carboxylic acid esters Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• 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.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PPARA Tclin Peroxisome proliferator-activated receptor alpha (9197 Activities)

Discover Target: PPARA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RXRA Tclin Retinoid X receptor alpha (3637 Activities)

Discover Target: RXRA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Hygroscopic
• Melt Point(°C): 153-157°C
• Molecular Weight: 444.600 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 18
• Exact Mass: 444.216 Da
• Monoisotopic Mass: 444.216 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 546.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3

Frequently Asked Questions

What does PharmPure? mean?

PharmPure? refers to material produced and controlled to meet the requirements of pharmaceutical manufacturing and regulated workflows. Depending on the specific designation (GMP, RUO, Bio-medical, Injection grade, etc.), this may include controlled manufacturing environments, validated processes, audit-ready documentation and traceability.

How should this product be stored?

Store at room temperature.

What does USP mean?

USP indicates that the material complies with the published monographs of the relevant pharmacopoeia (USP). Specifications include identity, assay, impurity limits, residual solvents and other tests defined in the monograph. USP-compliant material is suitable for pharmacopoeia-compliant pharmaceutical use, including pharmaceutical manufacturing, QC and regulatory submission.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 577-11-7, the molecular formula is C20H37NaO7S, and the molecular weight is 444.56 g/mol. InChIKey APSBXTVYXVQYAB-UHFFFAOYSA-M.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.