<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 03:16:51 UTC</creation_date>
  <update_date>2026-08-22 12:08:36 UTC</update_date>
  <accession/>
  <common_name>Phosphoric acid, 1,3-phenylene tetrakis(2,6-dimethylphenyl) ester</common_name>
  <class>SmallMolecule</class>
  <description>Phosphoric acid, 1,3-phenylene tetrakis(2,6-dimethylphenyl) ester belongs to the phosphate esters, a subclass of organic phosphoric acids and derivatives within the organic compounds. With an average molecular weight of 686.70 g/mol, Phosphoric acid, 1,3-phenylene tetrakis(2,6-dimethylphenyl) ester is a heavy molecule. It has the chemical formula C38H40O8P2. This compound is found in or released from two recorded sources: drinking water (drinking water &amp; water supply) and indoor air (air, dust &amp; atmospheric transport). Recorded exposure routes include oral and inhalation.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C38H40O8P2</chemical_formula>
  <average_molecular_weight>686.7</average_molecular_weight>
  <monisotopic_moleculate_weight>686.2198422</monisotopic_moleculate_weight>
  <iupac_name/>
  <traditional_iupac/>
  <cas_registry_number>139189-30-3</cas_registry_number>
  <smiles>CC1=C(C(=CC=C1)C)OP(=O)(OC2=CC(=CC=C2)OP(=O)(OC3=C(C=CC=C3C)C)OC4=C(C=CC=C4C)C)OC5=C(C=CC=C5C)C</smiles>
  <inchi>InChI=1S/C38H40O8P2/c1-25-14-9-15-26(2)35(25)43-47(39,44-36-27(3)16-10-17-28(36)4)41-33-22-13-23-34(24-33)42-48(40,45-37-29(5)18-11-19-30(37)6)46-38-31(7)20-12-21-32(38)8/h9-24H,1-8H3</inchi>
  <inchikey>YOLFSLXHLNWPKG-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom/>
    <super_class/>
    <class/>
    <sub_class/>
    <direct_parent/>
    <alternate_parents/>
    <substituents/>
    <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>10.9</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>average_mass</kind>
      <value>686.7</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>686.2198422</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC1=C(C(=CC=C1)C)OP(=O)(OC2=CC(=CC=C2)OP(=O)(OC3=C(C=CC=C3C)C)OC4=C(C=CC=C4C)C)OC5=C(C=CC=C5C)C</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C38H40O8P2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C38H40O8P2/c1-25-14-9-15-26(2)35(25)43-47(39,44-36-27(3)16-10-17-28(36)4)41-33-22-13-23-34(24-33)42-48(40,45-37-29(5)18-11-19-30(37)6)46-38-31(7)20-12-21-32(38)8/h9-24H,1-8H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>YOLFSLXHLNWPKG-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
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  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f3baec7fdd0&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>9874767</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>8050456</chemspider_id>
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  <biocyc_id/>
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  <general_references/>
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</compound>
