<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-06-03 11:35:23 UTC</creation_date>
  <update_date>2026-08-25 12:56:56 UTC</update_date>
  <accession/>
  <common_name>Tris(dichloropropyl)phosphate</common_name>
  <class>SmallMolecule</class>
  <description>Tris(dichloropropyl)phosphate (C9H15Cl6O4P) is an organic compound with an average molecular weight of 430.89 g/mol. Tris(dichloropropyl)phosphate belongs to the phosphate esters, a subclass of organic phosphoric acids and derivatives within the organic compounds. Industrially, the compound is utilized as a flame retardant.

The substance has been identified in eight recorded sources. These include household cleaning and consumer products such as tobacco smoke filters, as well as building and construction materials like tents or canopies. It is also found in drinking water and water supply systems, and within indoor air, dust, and atmospheric transport. Additionally, it is associated with electrical and electronic equipment, specifically electric switches, electrodes, emergency protective devices, fixed capacitors, and their manufacture. Recorded exposure routes for this compound include oral and inhalation pathways.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C9H15Cl6O4P</chemical_formula>
  <average_molecular_weight>430.89</average_molecular_weight>
  <monisotopic_moleculate_weight>427.8839122</monisotopic_moleculate_weight>
  <iupac_name>tris(2,3-dichloropropyl) phosphate</iupac_name>
  <traditional_iupac>tris(2,3-dichloropropyl) phosphate</traditional_iupac>
  <cas_registry_number>78-43-3</cas_registry_number>
  <smiles>ClCC(Cl)COP(=O)(OCC(Cl)CCl)OCC(Cl)CCl</smiles>
  <inchi>InChI=1S/C9H15Cl6O4P/c10-1-7(13)4-17-20(16,18-5-8(14)2-11)19-6-9(15)3-12/h7-9H,1-6H2</inchi>
  <inchikey>JZZBTMVTLBHJHL-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic acids and derivatives</super_class>
    <class>Organic phosphoric acids and derivatives</class>
    <sub_class>Phosphate esters</sub_class>
    <direct_parent>Trialkyl phosphates</direct_parent>
    <alternate_parents>
      <alternative_parent>Alkyl chlorides</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organochlorides</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alkyl chloride</substituent>
      <substituent>Alkyl halide</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organochloride</substituent>
      <substituent>Organohalogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Trialkyl phosphate</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>
    <property>
      <kind>logp</kind>
      <value>3.3</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>3.62</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-4.04</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>3.90e-02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>4.28</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-9.1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>tris(2,3-dichloropropyl) phosphate</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>430.89</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>427.8839122</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>ClCC(Cl)COP(=O)(OCC(Cl)CCl)OCC(Cl)CCl</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C9H15Cl6O4P</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C9H15Cl6O4P/c10-1-7(13)4-17-20(16,18-5-8(14)2-11)19-6-9(15)3-12/h7-9H,1-6H2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>JZZBTMVTLBHJHL-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>44.76</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>83.17</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>35.98</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>12</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>1</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>
  <route_of_exposure/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f3bf31e5f10&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>6538</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>6290</chemspider_id>
  <kegg_id/>
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  <biocyc_id/>
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  <wikipidia/>
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</compound>
