CHEBI:4674 - sodium docusate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name sodium docusate
ChEBI ID CHEBI:4674
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formulae C20H37NaO7S
C20H37O7S.Na
Net Charge 0
Average Mass 444.560
Monoisotopic Mass 444.21577
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
InChIKey APSBXTVYXVQYAB-UHFFFAOYSA-M
SMILES C(C(OCC(CCCC)CC)=O)(CC(OCC(CCCC)CC)=O)S(=O)(=O)[O-].[Na+]
ChEBI Ontology
Outgoing sodium docusate (CHEBI:4674) is a organic sodium salt (CHEBI:38700)
Synonyms Sources
Dioctyl sodium sulfosuccinate KEGG COMPOUND
Docusate Sodium KEGG COMPOUND
Manual Xref Database
D00305 KEGG DRUG
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Registry Number Type Source
577-11-7 CAS Registry Number KEGG COMPOUND
Last Modified
09 November 2017