<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:08:05 UTC</creation_date>
  <update_date>2025-11-18 23:10:28 UTC</update_date>
  <accession>FDB008438</accession>
  <name>Docusate sodium</name>
  <description>Anionic surfactant used as wetting/dispersing/emulsifying agent in food processing. Hog/poultry scald agent. It is used in cheeses, salad dressings, cocoa and dairy products. Docusate sodium is found in cocoa and cocoa products, milk and milk products, and herbs and spices.</description>
  <synonyms>
    <synonym>1,4-Bis(2-ethylhexyl) sodium sulfosuccinate</synonym>
    <synonym>1,4-Bis(2-ethylhexyl)sulfobutanedioate, sodium salt</synonym>
    <synonym>2-Ethylhexyl sulfosuccinate sodium</synonym>
    <synonym>Bis(2-ethylhexyl) sodium sulfosuccinate</synonym>
    <synonym>Bis(2-ethylhexyl) sulfosuccinate sodium salt</synonym>
    <synonym>Bis(ethylhexyl) ester of sodium sulfosuccinic acid</synonym>
    <synonym>Colace</synonym>
    <synonym>Complemix</synonym>
    <synonym>Constonate</synonym>
    <synonym>Coprol</synonym>
    <synonym>Defilin</synonym>
    <synonym>Di-(2-ethylhexyl) sodium sulfosuccinate</synonym>
    <synonym>Di(2-ethylhexyl)sulfosuccinic acid, sodium salt</synonym>
    <synonym>Dialose</synonym>
    <synonym>Dioctlyn</synonym>
    <synonym>Dioctyl ester of sodium sulfosuccinate</synonym>
    <synonym>Dioctyl ester of sodium sulfosuccinic acid</synonym>
    <synonym>Dioctyl sodium sulfosuccinate</synonym>
    <synonym>Dioctyl sodium sulphosuccinate</synonym>
    <synonym>Dioctyl sulfosuccinate sodium</synonym>
    <synonym>Dioctyl sulfosuccinate sodium salt</synonym>
    <synonym>Dioctylal</synonym>
    <synonym>Diomedicone</synonym>
    <synonym>Diosuccin</synonym>
    <synonym>Diotilan</synonym>
    <synonym>Diovac</synonym>
    <synonym>Diox</synonym>
    <synonym>Disonate</synonym>
    <synonym>Docusate sodique</synonym>
    <synonym>Docusate sodium salt</synonym>
    <synonym>Docusate sodium, BAN, INN</synonym>
    <synonym>Doxinate</synonym>
    <synonym>Doxol</synonym>
    <synonym>Dulsivac</synonym>
    <synonym>Duosol</synonym>
    <synonym>Gemtex SC</synonym>
    <synonym>Humifen WT 27G</synonym>
    <synonym>Karawet DOSS</synonym>
    <synonym>Konlax</synonym>
    <synonym>Kosate</synonym>
    <synonym>Lankropol KO 2</synonym>
    <synonym>Laxinate</synonym>
    <synonym>Mervamine</synonym>
    <synonym>Molatoc</synonym>
    <synonym>Molcer</synonym>
    <synonym>Molofac</synonym>
    <synonym>Monawet MD 70E</synonym>
    <synonym>Nevax</synonym>
    <synonym>Nikkol OTP 70</synonym>
    <synonym>Nonit</synonym>
    <synonym>Norval</synonym>
    <synonym>Obston</synonym>
    <synonym>Pelex OT</synonym>
    <synonym>Rapisol</synonym>
    <synonym>Regutol</synonym>
    <synonym>Revac</synonym>
    <synonym>Sanmorin OT 70</synonym>
    <synonym>Sobital</synonym>
    <synonym>Sodium 1,4-bis(2-ethylhexyl) sulfosuccinate</synonym>
    <synonym>Sodium 2-ethylhexylsulfosuccinate</synonym>
    <synonym>Sodium bis(2-ethylhexyl) sulfosuccinate</synonym>
    <synonym>Sodium bis(2-ethylhexyl)sulfosuccinate</synonym>
    <synonym>Sodium di-(2-ethylhexyl) sulfosuccinate</synonym>
    <synonym>Sodium di(2-ethylhexyl)sulfosuccinate</synonym>
    <synonym>Sodium dioctyl sulfosuccinate</synonym>
    <synonym>Sodium dioctyl sulphosuccinate</synonym>
    <synonym>Sodium sulfodi-(2-ethylhexyl)-sulfosuccinate</synonym>
    <synonym>Softil</synonym>
    <synonym>Soliwax</synonym>
    <synonym>Solovet</synonym>
    <synonym>Sulfobutanedioic acid bis(2-ethylhexyl ester) sodium salt</synonym>
    <synonym>Sulfosuccinic acid bis(2-ethylhexyl) ester sodium salt</synonym>
    <synonym>Tex-Wet 1001</synonym>
    <synonym>Vatsol OT</synonym>
    <synonym>Velmol</synonym>
    <synonym>Warcowet 060</synonym>
    <synonym>Waxsol</synonym>
    <synonym>Wetaid SR</synonym>
  </synonyms>
  <chemical_formula>C20H38NaO7S</chemical_formula>
  <average_molecular_weight>445.566</average_molecular_weight>
  <monisotopic_moleculate_weight>445.223593935</monisotopic_moleculate_weight>
  <iupac_name>sodium 1,4-bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-sulfonic acid</iupac_name>
  <traditional_iupac>sodium DOSS</traditional_iupac>
  <cas_registry_number>577-11-7</cas_registry_number>
  <smiles>[Na+].CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(O)(=O)=O</smiles>
  <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</inchi>
  <inchikey>APSBXTVYXVQYAB-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.</description>
    <direct_parent>Fatty acid esters</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Lipids and lipid-like molecules</super_class>
    <class>Fatty Acyls</class>
    <sub_class>Fatty acid esters</sub_class>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Alkanesulfonic acids</alternative_parent>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Carboxylic acid esters</alternative_parent>
      <alternative_parent>Dicarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic alkali metal salts</alternative_parent>
      <alternative_parent>Organic cations</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organosulfonic acids</alternative_parent>
      <alternative_parent>Sulfonyls</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alkanesulfonic acid</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Carboxylic acid ester</substituent>
      <substituent>Dicarboxylic acid or derivatives</substituent>
      <substituent>Fatty acid ester</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic alkali metal salt</substituent>
      <substituent>Organic cation</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organic salt</substituent>
      <substituent>Organic sulfonic acid or derivatives</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organosulfonic acid</substituent>
      <substituent>Organosulfonic acid or derivatives</substituent>
      <substituent>Organosulfur compound</substituent>
      <substituent>Sulfonyl</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>176 oC</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>5.24</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>-0.75</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-6.9</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>sodium 1,4-bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-sulfonic acid</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>445.566</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>445.223593935</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>[Na+].CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(O)(=O)=O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C20H38NaO7S</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>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</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>APSBXTVYXVQYAB-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>106.97</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>107.35</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>47.1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>18</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>5</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>physiological_charge</kind>
    <value>-1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>1</value>
    <source>ChemAxon</source>
  </property>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1300024</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1300025</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1300026</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id/>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id/>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
  </general_references>
  <foods>
    <food>
      <name>Cocoa and cocoa products</name>
      <food_type>Unknown</food_type>
      <category>generic</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Cocoa bean</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Theobroma cacao</name_scientific>
      <ncbi_taxonomy_id>3641</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Herbs and Spices</name>
      <food_type>Unknown</food_type>
      <category>generic</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Milk and milk products</name>
      <food_type>Unknown</food_type>
      <category>generic</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
