Chemical identity

Docusate Sodium Related Compound A

CAS 96954-01-7 · C12H20Na2O7S

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-13284
PubChem CID11971407
NameDocusate Sodium Related Compound A
CAS RN96954-01-7
Molecular formulaC12H20Na2O7S
Molecular weight354.33 g/mol
IUPAC namesodium 4-((2-ethylhexyl)oxy)-4-oxo-2-sulfonatobutanoate
InChIKeyKMXXRPGQXIGGPO-UHFFFAOYSA-L

02Structure identifiers

2D structurePubChem CID 11971407
Two-dimensional chemical structure of Docusate Sodium Related Compound A, CAS 96954-01-7
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure is acyclic, includes aliphatic carbon. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres2
Ring count0
Secondary amines0
Tertiary amines0
N-methyl amine sites0
SMILESCCCCC(CC)COC(=O)CC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChINot listed
Formula from structureC12H20Na2O7S
Molecular weight from structure354.33 g/mol

03Stereochemistry

The published structure contains 0 defined and 2 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres0Structure assigned
Unassigned centres2Structure unspecified
Assignment statusUnassignedExact published identity
Tetrahedral upper bound≤ 4Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNO EXACT MATCH FOUNDCAS 96954-01-7 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 96954-01-7 has no exact match in the reviewed SCOMET list.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

05Names and relationships

Associated parent compound

Docusate sodium

View API and impurity family

Other names

  • Disodium 4-(2-ethylhexyl) 2-sulphonatosuccinate
  • EINECS 306-315-2
  • RefChem:589365
  • 306-315-2
  • 96954-01-7
  • disodium
  • 4-(2-ethylhexoxy)-4-oxo-2-sulfonatobutanoate
  • DISODIUM 4-(2-ETHYLHEXYL) 2-SULFONATOSUCCINATE
  • DTXSID30914242
  • KMXXRPGQXIGGPO-UHFFFAOYSA-L
  • NS00065452
  • Sodium4-((2-ethylhexyl)oxy)-4-oxo-2-sulfonatobutanoate

Related records from the same parent family

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources