Docusate , Surfactant laxative, CAS No.10041-19-7, Surfactant laxative

CAS: 10041-19-7 Cat. No.: D670920 Summenformel: C₂₀H₃₈O₇S Molekulargewicht: 422.6

Synonyms

DOCUSATE | Q27105309 | DOCUSATES (MART.) | M7P27195AG | DOCUSATE [VANDF] | 1,4-Bis(2-ethylhexyl) 2-sulphosuccinate | 1,4-Bis(2-ethylhexyloxy)-1,4-dioxo-2-butansulfonsaeure [IUPAC] | DTXSID1044279 | bis(2-ethylhexyl) sulfosuccinate | Butanedionic acid, sul

Storage

Room temperature

Specifications

Synonyme

DOCUSATE | Q27105309 | DOCUSATES (MART.) | M7P27195AG | DOCUSATE [VANDF] | 1,4-Bis(2-ethylhexyl) 2-sulphosuccinate | 1,4-Bis(2-ethylhexyloxy)-1,4-dioxo-2-butansulfonsaeure [IUPAC] | DTXSID1044279 | bis(2-ethylhexyl) sulfosuccinate | Butanedionic acid, sul

Storage

Room temperature

Mechanismus der Wirkung

Surfactant laxative

Produkteigenschaften

ALogP

5.1

Namen und Kennungen

Kanonisches Lächeln

CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O

IUPAC Name

1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid

InChIKey

HNSDLXPSAYFUHK-UHFFFAOYSA-N

INCHI

1S/C20H38O7S/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)

Isomere SMILES

CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O

Molekulargewicht

422.6

Reaxy-Rn

1808229

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1808229&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: 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 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 - Organosulfur compound - Organooxygen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Beschreibung: 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: alkanesulfonic acid - succinate ester

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

Zugehörige Ziele (menschlich)

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

POLK Tbio DNA polymerase kappa (8653 Activities)

Discover Target: POLK

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RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)

Discover Target: RECQL

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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GCN5 Histone acetyltransferase GCN5 (89 Activities)

Discover Target: GCN5

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Luciferin 4-monooxygenase (66902 Activities)

Explore this target

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FTL Ferritin light chain (43324 Activities)

Discover Target: FTL

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 422.600 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 18
• Exact Mass: 422.234 Da
• Monoisotopic Mass: 422.234 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 539.000
• 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: 1