<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2011-09-21 00:20:30 UTC</creation_date>
  <update_date>2015-07-21 06:57:24 UTC</update_date>
  <accession>FDB022848</accession>
  <name>Dihydrogen phosphate</name>
  <description>Dihydrogen phosphate is an inorganic salt used in numerous analytical methods, and in buffer solutions. (PMID: 15369738).  It is one of several forms of the phosphate ion that can exist physiologically.  It readily forms salts with sodium or potassium cations. [HMDB]</description>
  <synonyms>
    <synonym>[PO2(OH)2](-)</synonym>
    <synonym>ate Dihydrogen</synonym>
    <synonym>ate Hydrogen</synonym>
    <synonym>Dihydrogen(tetraoxidoate)(1-)</synonym>
    <synonym>dihydrogen(tetraoxidophosphate)(1-)</synonym>
    <synonym>Dihydrogenate</synonym>
    <synonym>DIHYDROGENATE ion</synonym>
    <synonym>DIHYDROGENic acid ion</synonym>
    <synonym>Dihydrogenphosphate</synonym>
    <synonym>Dihydrogenphosphate ion</synonym>
    <synonym>Dihydrogentetraoxoate(1-)</synonym>
    <synonym>Dihydrogentetraoxoate(V)</synonym>
    <synonym>dihydrogentetraoxophosphate(1-)</synonym>
    <synonym>Dihydrogentetraoxophosphate(v)</synonym>
    <synonym>Dihydroxidodioxidoate(1-)</synonym>
    <synonym>dihydroxidodioxidophosphate(1-)</synonym>
    <synonym>H2PO4(-)</synonym>
    <synonym>Phosphate dihydrogen</synonym>
    <synonym>Phosphate hydrogen</synonym>
  </synonyms>
  <chemical_formula>H2O4P</chemical_formula>
  <average_molecular_weight>96.9872</average_molecular_weight>
  <monisotopic_moleculate_weight>96.969070064</monisotopic_moleculate_weight>
  <iupac_name>dihydrogen phosphate</iupac_name>
  <traditional_iupac>dihydrogen phosphate</traditional_iupac>
  <cas_registry_number>14066-20-7</cas_registry_number>
  <smiles>OP(O)([O-])=O</smiles>
  <inchi>InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-1</inchi>
  <inchikey>NBIIXXVUZAFLBC-UHFFFAOYSA-M</inchikey>
  <taxonomy>
    <description> belongs to the class of inorganic compounds known as non-metal phosphates. These are inorganic non-metallic compounds containing a phosphate as its largest oxoanion.</description>
    <direct_parent>Non-metal phosphates</direct_parent>
    <kingdom>Inorganic compounds</kingdom>
    <super_class>Homogeneous non-metal compounds</super_class>
    <class>Non-metal oxoanionic compounds</class>
    <sub_class>Non-metal phosphates</sub_class>
    <molecular_framework/>
    <alternative_parents>
      <alternative_parent>Inorganic oxides</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Inorganic oxide</substituent>
      <substituent>Non-metal phosphate</substituent>
    </substituents>
    <external_descriptors>
      <external_descriptor>an inorganic salt</external_descriptor>
      <external_descriptor>monovalent inorganic anion</external_descriptor>
      <external_descriptor>phosphate ion</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <state>Solid</state>
  <predicted_properties>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>-1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>1.8</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>dihydrogen phosphate</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>96.9872</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>96.969070064</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>OP(O)([O-])=O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>H2O4P</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>NBIIXXVUZAFLBC-UHFFFAOYSA-M</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>80.59</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>13.53</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>5.53</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>4</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>-1</value>
    <source>ChemAxon</source>
  </property>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>249828</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>249829</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>249830</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>269766</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>269767</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>269768</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB02105</hmdb_id>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id>28296</chebi_id>
  <biocyc_id/>
  <het_id>2HP</het_id>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
    <reference>#&lt;Reference:0x000055ce31d80ec8&gt;</reference>
  </general_references>
  <foods>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
