<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:12:45 UTC</creation_date>
  <update_date>2025-11-19 01:51:09 UTC</update_date>
  <accession>FDB016957</accession>
  <name>Iron(III) sodium diphosphate (1:1:1)</name>
  <description>Dietary supplement</description>
  <synonyms>
    <synonym>Diphosphoric acid, iron(3+) sodium salt</synonym>
    <synonym>Diphosphoric acid, iron(3+) sodium salt (1:1:1)</synonym>
    <synonym>Ferric sodium pyrophosphate</synonym>
    <synonym>Iron sodium diphosphate</synonym>
    <synonym>Iron sodium pyrophosphate</synonym>
    <synonym>Iron sodium pyrophosphate (NaFeP2O7)</synonym>
    <synonym>Iron(3+) sodium pyrophosphate</synonym>
    <synonym>Iron(III) sodium pyrophosphate</synonym>
    <synonym>Iron(III) sodium pyrophosphate, 8CI</synonym>
    <synonym>Pyrophosphoric acid, iron(3+) sodium salt (1:1:1)</synonym>
    <synonym>Sodium ferric pyrophosphate</synonym>
  </synonyms>
  <chemical_formula>FeNaO7P2</chemical_formula>
  <average_molecular_weight>252.778</average_molecular_weight>
  <monisotopic_moleculate_weight>252.836637186</monisotopic_moleculate_weight>
  <iupac_name>iron(3+) ion sodium (phosphonatooxy)phosphonate</iupac_name>
  <traditional_iupac>iron(3+) ion sodium diphosphate</traditional_iupac>
  <cas_registry_number>10045-87-1</cas_registry_number>
  <smiles>[Na+].[Fe+3].[O-]P([O-])(=O)OP([O-])([O-])=O</smiles>
  <inchi>InChI=1S/Fe.Na.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)/q+3;+1;/p-4</inchi>
  <inchikey>XWQGIDJIEPIQBD-UHFFFAOYSA-J</inchikey>
  <taxonomy>
    <description> belongs to the class of inorganic compounds known as transition metal pyrophosphates. These are inorganic compounds in which the largest oxoanion is pyrophosphate, and in which the heaviest atom not in an oxoanion is a transition metal.</description>
    <direct_parent>Transition metal pyrophosphates</direct_parent>
    <kingdom>Inorganic compounds</kingdom>
    <super_class>Mixed metal/non-metal compounds</super_class>
    <class>Transition metal oxoanionic compounds</class>
    <sub_class>Transition metal pyrophosphates</sub_class>
    <molecular_framework/>
    <alternative_parents>
      <alternative_parent>Inorganic oxides</alternative_parent>
      <alternative_parent>Inorganic sodium salts</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Inorganic oxide</substituent>
      <substituent>Inorganic salt</substituent>
      <substituent>Inorganic sodium salt</substituent>
      <substituent>Transition metal pyrophosphate</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>-1.4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>1.7</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>iron(3+) ion sodium (phosphonatooxy)phosphonate</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>252.778</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>252.836637186</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>[Na+].[Fe+3].[O-]P([O-])(=O)OP([O-])([O-])=O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>FeNaO7P2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/Fe.Na.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)/q+3;+1;/p-4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>XWQGIDJIEPIQBD-UHFFFAOYSA-J</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>135.61</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>21.04</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>9.03</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>6</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>physiological_charge</kind>
    <value>-3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1224550</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1224551</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1224552</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id/>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id/>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
  </general_references>
  <foods>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
