<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 04:46:48 UTC</creation_date>
  <update_date>2026-08-18 16:15:50 UTC</update_date>
  <accession/>
  <common_name>Diphenyl phosphate</common_name>
  <class>SmallMolecule</class>
  <description>Diphenyl phosphate (C12H11O4P) is a compound with an average molecular weight of 250.19 g/mol. Diphenyl phosphate belongs to the phosphate esters, a subclass of organic phosphoric acids and derivatives within the organic compounds. Industrially, it serves as a catalyst (PMC13486233).

The compound is found in or released from 16 recorded sources. These include food contact materials used in food, food processing and cookware; tobacco smoke filters and perfumes within detergents and soaps used in household cleaning and consumer products; and fencing, stairs and ramps used in building and construction. It is also associated with electrical and electronic equipment, specifically cores yokes or armatures, electric switches, fixed capacitors and their manufacture, antennas, communication cables or conductors, and six additional sources. Recorded exposure routes for the compound include oral, inhalation, and touch. Regarding plastics, diphenyl phosphate is used in polypropylene and is present in polyvinyl chloride, while its presence in high-density polyethylene remains inconclusive.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>diphenoxyphosphinic acid</synonym>
  </synonyms>
  <chemical_formula>C12H11O4P</chemical_formula>
  <average_molecular_weight>250.19</average_molecular_weight>
  <monisotopic_moleculate_weight>250.039495832</monisotopic_moleculate_weight>
  <iupac_name>diphenoxyphosphinic acid</iupac_name>
  <traditional_iupac>diphenyl phosphate</traditional_iupac>
  <cas_registry_number>838-85-7</cas_registry_number>
  <smiles>OP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1</smiles>
  <inchi>InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14)</inchi>
  <inchikey>ASMQGLCHMVWBQR-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>Aryl phosphodiesters</direct_parent>
    <alternate_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
      <alternative_parent>Phenoxy compounds</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Aryl phosphodiester</substituent>
      <substituent>Benzenoid</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Monocyclic benzene moiety</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Phenoxy compound</substituent>
    </substituents>
    <molecular_framework>Aromatic homomonocyclic 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>1.4</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>1.67</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.26</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.36e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>3.05</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>0.87</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>diphenoxyphosphinic acid</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>250.19</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>250.039495832</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>OP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C12H11O4P</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14)</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>ASMQGLCHMVWBQR-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>55.76</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>63.17</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>22.84</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>2</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>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:0x00007f7226d1eee0&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>13282</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>12722</chemspider_id>
  <kegg_id/>
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  <biocyc_id/>
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  <wikipidia/>
  <general_references/>
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</compound>
