<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:11:03 UTC</creation_date>
  <update_date>2025-11-19 00:43:17 UTC</update_date>
  <accession>FDB014067</accession>
  <name>Iron(III) diphosphate (Fe4(P2O7)3)</name>
  <description>Nutrient supplement used in bread fortification and infant formulas. Iron(III) diphosphate (Fe4(P2O7)3) is found in cereals and cereal products.</description>
  <synonyms>
    <synonym>Diphosphoric acid iron(III) salt</synonym>
    <synonym>Diphosphoric acid, iron(3+) salt</synonym>
    <synonym>Diphosphoric acid, iron(3+) salt (3:4)</synonym>
    <synonym>Ferric diphosphate</synonym>
    <synonym>Ferric pyrophosphate</synonym>
    <synonym>Iron (III) pyrophosphate</synonym>
    <synonym>Iron diphosphate</synonym>
    <synonym>Iron pyrophosphate</synonym>
    <synonym>Iron(3+) pyrophosphate</synonym>
    <synonym>Iron(III) pyrophosphate</synonym>
    <synonym>Pyrophosphoric acid, iron(3+) salt (3:4)</synonym>
    <synonym>Sunactive fe</synonym>
    <synonym>Tetrairon tris(pyrophosphate)</synonym>
  </synonyms>
  <chemical_formula>Fe4O21P6</chemical_formula>
  <average_molecular_weight>745.21</average_molecular_weight>
  <monisotopic_moleculate_weight>745.475544666</monisotopic_moleculate_weight>
  <iupac_name>tetrairon(3+) ion tri(phosphonatooxy)phosphonate</iupac_name>
  <traditional_iupac>tetrairon(3+) ion tridiphosphate</traditional_iupac>
  <cas_registry_number>10058-44-3</cas_registry_number>
  <smiles>[Fe+3].[Fe+3].[Fe+3].[Fe+3].[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O</smiles>
  <inchi>InChI=1S/4Fe.3H4O7P2/c;;;;3*1-8(2,3)7-9(4,5)6/h;;;;3*(H2,1,2,3)(H2,4,5,6)/q4*+3;;;/p-12</inchi>
  <inchikey>CADNYOZXMIKYPR-UHFFFAOYSA-B</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 salts</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Inorganic oxide</substituent>
      <substituent>Inorganic 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>tetrairon(3+) ion tri(phosphonatooxy)phosphonate</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>745.21</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>745.475544666</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>[Fe+3].[Fe+3].[Fe+3].[Fe+3].[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>Fe4O21P6</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/4Fe.3H4O7P2/c;;;;3*1-8(2,3)7-9(4,5)6/h;;;;3*(H2,1,2,3)(H2,4,5,6)/q4*+3;;;/p-12</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>CADNYOZXMIKYPR-UHFFFAOYSA-B</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>6</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>
  </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>
    <food>
      <name>Breakfast cereal</name>
      <food_type>Type 2</food_type>
      <category>specific</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Cereals and cereal products</name>
      <food_type>Unknown</food_type>
      <category>generic</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
