Docusate Sodium

CAS 577-11-7  ·  C₂₀H₃₇NaO₇S  ·  MW 444.6 g/mol

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3D model Docusate Sodium, CAS 577-11-7, molecular formula C₂₀H₃₇NaO₇S, molar mass 444.6 g/mol
About Docusate Sodium

Docusate Sodium is a chemical compound registered under number CAS 577-11-7, with the molecular formula C₂₀H₃₇NaO₇S, and a molar mass of 444.6 g/mol.

The molecule contains 66 atoms connected by 65 chemical bonds. The full systematic IUPAC name of this compound is sodium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate. The interactive 3D model above lets you view the spatial arrangement of the atoms — you can rotate it with the mouse, zoom with the scroll wheel, and switch between skeletal / Ball & Stick / Space Fill visualization modes.

In terms of physicochemical properties, polar surface area PSA = 118 Ų, 0 donors and 7 hydrogen bond acceptors. These parameters are key when assessing bioavailability and interaction with biomolecules.

Chemical data for this compound comes from PubChem (NIH NLM NCBI), one of the world's largest chemical databases. All information is updated automatically and enriched with GHS hazard statement translations compliant with the CLP Regulation (EC 1272/2008). The widget above may be used for educational, research and commercial purposes.

Physicochemical properties
Molecular formulaC₂₀H₃₇NaO₇S
Molar mass444.6 g/mol
IUPACsodium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+]
InChIKeyAPSBXTVYXVQYAB-UHFFFAOYSA-M
logP (XLogP3)—
PSA118 Ų
HBD / HBA0 / 7
PubChem CIDCID 23673837 ↗
GHS safety

Signal word: Danger

GHS05
GHS05
GHS07
GHS07
GHS08
GHS08

H315 — Causes skin irritation

H319 — Causes serious eye irritation

H361 — Suspected of damaging fertility or the unborn child

H362 — May cause harm to breast-fed children

H402 — Harmful to aquatic life

H412 — Harmful to aquatic life with long lasting effects

H318 — Causes serious eye damage

Scientific literature

Related literature

2 articles · 1 open access · Sources: PubMed, OpenAlex, Semantic Scholar

Filters:Export:📄 BibTeX📑 RIS📋 EndNote🔧 CSL-JSON

📈 Publication timeline (number of articles: 2)

2005: number of articles 120052016: number of articles 12016

Bar height = number of articles in a given year. Hover over a bar to see details.

Data from PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary generated by Semantic Scholar TLDR. Articles marked with require paid access.

Synonyms
Docusate sodium · Dioctyl sulfosuccinate sodium salt · Aerosol OT · Dioctyl sulfosuccinate sodium · Dioctylal · Diotilan · Disonate · Molatoc · Regutol · Velmol · Doxol · Nevax · Dialose · Doxinate · Soliwax
Data sources
Related molecules
📜 License & provenancePREDICTED MODEL · NOT VERIFIEDMolGod_License_1
PREDICTED MODEL — NOT VERIFIED
computed by MolGod Scientific · experimental feature (beta) · may contain errors
ILLUSTRATIVE FRAGMENT ARRANGEMENT — relative positions are not structural data

No source 3-D conformer was available to MolGod for this substance. MolGod Scientific computed this geometry from the structural formula with RDKit 2026.03.6 (ETKDGv3 conformer generation, MMFF94 force-field optimisation; lowest-energy converged conformer of a fixed-seed set). It is not a measured structure, it does not come from PubChem, and it has not been compared with experimental data. It shows one possible conformation.

This substance consists of 2 separate components (for example ions). Each component was computed separately; they are arranged radially around a layout anchor for visualisation only (at least 3.0 Å apart). Their relative positions are not a crystal structure, coordination geometry, ionic contacts or any experimentally determined arrangement.

3 stereo element(s) undefined in the source record (3 stereocentre(s), 0 double-bond E/Z) were assigned arbitrarily; the model shows one stereoisomer only, which may not be the naturally occurring or commercial form.

Methods and references
  1. RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
  2. Riniker S, Landrum GA. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 2015, 55, 2562-2574. doi:10.1021/acs.jcim.5b00654
  3. Wang S, Witek J, Landrum GA, Riniker S. Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. 2020, 60, 2044-2058. doi:10.1021/acs.jcim.0c00025
  4. Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519. doi:10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
  5. Tosco P, Stiefl N, Landrum G. Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminform. 2014, 6, 37. doi:10.1186/s13321-014-0037-3
  6. Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D. InChI, the IUPAC International Chemical Identifier. J. Cheminform. 2015, 7, 23. doi:10.1186/s13321-015-0068-4
  7. Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025, 53, D1516-D1525. doi:10.1093/nar/gkae1059 Compound record: https://pubchem.ncbi.nlm.nih.gov/compound/23673837
  8. Bolton EE, Kim S, Bryant SH. PubChem3D: Conformer generation. J. Cheminform. 2011, 3, 4. doi:10.1186/1758-2946-3-4 (cited for contrast: no source 3-D conformer was available to MolGod for this record)
Docusate Sodium (CAS 577-11-7), C₂₀H₃₇NaO₇S - 3D ball-and-stick molecular model, engraved element symbols (C H Na O S), MolGod STL previewDownload image

MG-STL-577-11-7-ENGRAVED · 791,654 △ · 38 MB · SHA-256 248e8f9f61a355c8

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Docusate Sodium (CAS 577-11-7), C₂₀H₃₇NaO₇S - 3D ball-and-stick molecular model, MolGod STL previewDownload image

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Model
Docusate Sodium · 577-11-7
InChIKey
APSBXTVYXVQYAB-UHFFFAOYSA-M
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — Docusate Sodium (CAS 577-11-7)
License & provenance record
Docusate Sodium (CAS 577-11-7) →
MolGod molecule record
Docusate Sodium →
Source data
PubChem CID 23673837 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
1aac17331ba11d8e0e478672f8ed1e567deefc1295d1e1e9d6de675df63eced7
MD5 (STL)
75799600857687c7bf17236e10455260
Model identifier
MG-STL-577-11-7
Transformation
MolGod Scientific ball-and-stick mesh
Changes
PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons
not published yet

This license applies to the MolGod-created STL mesh, not automatically to third-party source material.

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