ContaminantDB: DIOCTYL SODIUM SULFOSUCCINATE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:02:36 UTC

Update Date

2016-11-09 01:09:33 UTC

Accession Number

CHEM005471

Identification

Common Name

DIOCTYL SODIUM SULFOSUCCINATE

Class

Small Molecule

Description

Not Available

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sodium dioctyl sulfosuccinate	Kegg
Dioctyl sodium sulfosuccinate	Kegg
Colace	Kegg
Sodium dioctyl sulfosuccinic acid	Generator
Sodium dioctyl sulphosuccinate	Generator
Sodium dioctyl sulphosuccinic acid	Generator
Dioctyl sodium sulfosuccinic acid	Generator
Dioctyl sodium sulphosuccinate	Generator
Dioctyl sodium sulphosuccinic acid	Generator
Sodium 1,4-bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-sulfonic acid	Generator
Sodium 1,4-bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-sulphonate	Generator
Sodium 1,4-bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-sulphonic acid	Generator
Docusic acid sodium	Generator
Aerosol ot	MeSH
Dioctyl sulfosuccinic acid, calcium salt	MeSH
Sodium sulfosuccinate, diethylhexyl	MeSH
Diethylhexyl sodium sulfosuccinate	MeSH
Dioctyl sulfosuccinic acid, ammonium salt	MeSH
Dioctyl sulfosuccinic acid, potassium salt	MeSH
Docusate potassium	MeSH
Sulfosuccinate, diethylhexyl sodium	MeSH
Dioctyl sulfosuccinic acid, barium salt	MeSH
Dioctyl sulfosuccinic acid, magnesium salt	MeSH
Dioctylsulphosuccinate, sodium	MeSH
Sodium bis(2-ethylhexyl)sulfosuccinate	MeSH
Sodium dioctylsulphosuccinate	MeSH
DOSS	MeSH
Dioctyl sulfosuccinate	MeSH
Dioctyl sulfosuccinic acid, sodium salt	MeSH
Sulfosuccinates, dioctyl	MeSH
DEH-na-SS	MeSH
Sulfosuccinate, dioctyl	MeSH
Dioctyl sulfosuccinates	MeSH
Dioctylsulfosuccinate	MeSH
Dioctyl sulfosuccinate, sodium	MeSH
Dioctyl sulfosuccinic acid	MeSH
Docusate	MeSH
DEH na SS	MeSH
Docusate calcium	MeSH
Sulfosuccinic acid bis(2-ethylhexyl) ester	MeSH

Chemical Formula

C₂₀H₃₇NaO₇S

Average Molecular Mass

444.560 g/mol

Monoisotopic Mass

444.216 g/mol

CAS Registry Number

577-11-7

IUPAC Name

sodium 1,4-bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-sulfonate

Traditional Name

sodium 1,4-bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-sulfonate

SMILES

[Na+].CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S([O-])(=O)=O

InChI Identifier

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

InChI Key

APSBXTVYXVQYAB-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0031 g/L	ALOGPS
logP	4.36	ALOGPS
logP	5.24	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	-0.75	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	109.8 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	106.23 m³·mol⁻¹	ChemAxon
Polarizability	46.82 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01p9-0922300000-8d7378e5d767b2e65de9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-2930000000-987a0e448b9a17f8a7d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-6920000000-7a9e0ba63266636d4243	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0290300000-e5b5d49ad72b61d6c078	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0400-0790000000-c20e82f9c7d69719968a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001j-9410000000-15e5d81c9487b5d1b603	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DBSALT001500

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

11338

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

DIOCTYL SODIUM SULFOSUCCINATE (CHEM005471)

Structure for CHEM005471: DIOCTYL SODIUM SULFOSUCCINATE