<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 04:33:47 UTC</creation_date>
  <update_date>2026-05-14 17:49:09 UTC</update_date>
  <accession/>
  <common_name>Phosphoric acid, monophenyl ester</common_name>
  <class>SmallMolecule</class>
  <description>Phosphoric acid, monophenyl ester (C6H7O4P) is a chemical compound with an average molecular weight of 174.09 g/mol. Phosphoric acid, monophenyl ester belongs to the phosphate esters, a subclass of organic phosphoric acids and derivatives within the organic compounds.

This compound has been identified in or released from 26 recorded sources across several categories. Within electrical and electronic equipment, it is associated with antennas, coils, communication cables or conductors, contacts, and electric switches, among eight other sources. It is found in building and construction materials such as ceilings, floors, roofs, and sunshades awnings or outside screens. In the realm of household cleaning and consumer products, it is linked to bleaching agents, cigar cigarettes, perfumes within detergents and soaps, pipe accessories, and tobacco pipes, plus one additional source. Furthermore, it is present in indoor air via air, dust and atmospheric transport, and is associated with the preparation of malt in food, food processing and cookware.

The recorded route of exposure for phosphoric acid, monophenyl ester is inhalation. Regarding its biological activity, the compound has one recorded protein target, acting as an inhibitor of Proto-oncogene tyrosine-protein kinase Src (SRC).</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>phenoxyphosphonic acid</synonym>
    <synonym>Phenyl dihydrogen phosphate</synonym>
    <synonym>Phenyl phosphoric acid</synonym>
  </synonyms>
  <chemical_formula>C6H7O4P</chemical_formula>
  <average_molecular_weight>174.0911</average_molecular_weight>
  <monisotopic_moleculate_weight>174.008195224</monisotopic_moleculate_weight>
  <iupac_name>phenoxyphosphonic acid</iupac_name>
  <traditional_iupac>phenylphosphate</traditional_iupac>
  <cas_registry_number>701-64-4</cas_registry_number>
  <smiles>OP(O)(=O)OC1=CC=CC=C1</smiles>
  <inchi>InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)</inchi>
  <inchikey>CMPQUABWPXYYSH-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>Phenyl phosphates</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>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>
      <substituent>Phenyl phosphate</substituent>
    </substituents>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>aryl phosphate</descriptor>
    </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>1.02</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.67</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.36</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>7.64e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>1.02</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>1.79</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>phenoxyphosphonic acid</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>174.0911</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>174.008195224</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>OP(O)(=O)OC1=CC=CC=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C6H7O4P</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>CMPQUABWPXYYSH-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>66.76</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>38.91</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>14.19</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>-2</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/>
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  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f3bf37c5840&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB03298</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>12793</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>12267</chemspider_id>
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</compound>
