<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 03:21:31 UTC</creation_date>
  <update_date>2026-08-26 16:48:00 UTC</update_date>
  <accession/>
  <common_name>Advastab 17 mok</common_name>
  <class>SmallMolecule</class>
  <description>Advastab 17 mok (C36H72O4S2Sn) is an industrial heat stabilizer. Advastab 17 mok belongs to the dicarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 751.79 g/mol, Advastab 17 mok is a heavy molecule. This compound has been recorded in drinking water and water supply sources, with oral exposure identified as a recorded route.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>Di-n-octyltin bis(ethylhexylthioglycolate)</synonym>
    <synonym>Dioctyltin isooctylthioglycolate</synonym>
  </synonyms>
  <chemical_formula>C36H72O4S2Sn</chemical_formula>
  <average_molecular_weight>751.79</average_molecular_weight>
  <monisotopic_moleculate_weight>752.389398743</monisotopic_moleculate_weight>
  <iupac_name>2-ethylhexyl 2-{[({2-[(2-ethylhexyl)oxy]-2-oxoethyl}sulfanyl)dioctylstannyl]sulfanyl}acetate</iupac_name>
  <traditional_iupac>advastab 17 mok</traditional_iupac>
  <cas_registry_number>15571-58-1</cas_registry_number>
  <smiles>CCCCCCCC[Sn](CCCCCCCC)(SCC(=O)OCC(CC)CCCC)SCC(=O)OCC(CC)CCCC</smiles>
  <inchi>InChI=1S/2C10H20O2S.2C8H17.Sn/c2*1-3-5-6-9(4-2)7-12-10(11)8-13;2*1-3-5-7-8-6-4-2;/h2*9,13H,3-8H2,1-2H3;2*1,3-8H2,2H3;/q;;;;+2/p-2</inchi>
  <inchikey>VXGIVDFKZKMKQO-UHFFFAOYSA-L</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic acids and derivatives</super_class>
    <class>Carboxylic acids and derivatives</class>
    <sub_class>Dicarboxylic acids and derivatives</sub_class>
    <direct_parent>Dicarboxylic acids and derivatives</direct_parent>
    <alternate_parents>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Carboxylic acid esters</alternative_parent>
      <alternative_parent>Dialkyltin salts</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organic tin salts</alternative_parent>
      <alternative_parent>Sulfenyl compounds</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxylic acid ester</substituent>
      <substituent>Dialkyltin</substituent>
      <substituent>Dialkyltin salt</substituent>
      <substituent>Dicarboxylic acid or derivatives</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic metal salt</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organic post-transition metal moeity</substituent>
      <substituent>Organic salt</substituent>
      <substituent>Organic tin salt</substituent>
      <substituent>Organometallic compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organosulfur compound</substituent>
      <substituent>Sulfenyl compound</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <descriptors/>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>9.95</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-7.85</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.06e-05 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>14.68</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-6.8</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>2-ethylhexyl 2-{[({2-[(2-ethylhexyl)oxy]-2-oxoethyl}sulfanyl)dioctylstannyl]sulfanyl}acetate</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>751.79</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>752.389398743</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCCCCCCC[Sn](CCCCCCCC)(SCC(=O)OCC(CC)CCCC)SCC(=O)OCC(CC)CCCC</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C36H72O4S2Sn</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/2C10H20O2S.2C8H17.Sn/c2*1-3-5-6-9(4-2)7-12-10(11)8-13;2*1-3-5-7-8-6-4-2;/h2*9,13H,3-8H2,1-2H3;2*1,3-8H2,2H3;/q;;;;+2/p-2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>VXGIVDFKZKMKQO-UHFFFAOYSA-L</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>52.6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>189.26</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>83.27</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>34</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formal_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
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  <hmdb_id/>
  <pubchem_compound_id>9576033</pubchem_compound_id>
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</compound>
