<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:06:07 UTC</creation_date>
  <update_date>2026-05-14 19:02:56 UTC</update_date>
  <accession/>
  <common_name>FERRIC PYROPHOSPHATE</common_name>
  <class>SmallMolecule</class>
  <description>FERRIC PYROPHOSPHATE belongs to the transition metal pyrophosphates, a subclass of transition metal oxoanionic compounds within the inorganic compounds. With an average molecular weight of 745.21 g/mol, FERRIC PYROPHOSPHATE is a heavy molecule. It has the chemical formula Fe4O21P6 and is classified as a mixed metal/non-metal compound.

In industrial applications, this compound serves as a nutrient and a flavouring agent. It is found in or released from ten recorded sources across several categories. Within electrical and electronic equipment, it is associated with antennas, coils, communication cables or conductors, electrically stimulated smoking devices, and fixed capacitors and their manufacture, among one other source. It is also present in household cleaning and consumer products, specifically in bleaching agents, non electric simulated smoking devices, and tobacco smoke filters. Additionally, it is used in the preparation of wine or sparkling wine within the food, food processing and cookware sector.

At a molecular level, FERRIC PYROPHOSPHATE has three recorded protein targets. It acts as a binder of the Ferritin light chain (FTL), as well as the Hemoglobin subunit alpha (HBA1) and the Hemoglobin subunit beta (HBB).</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>Iron(III) diphosphate (Fe4(P2O7)3)</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>
    <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>
    <direct_parent>Transition metal pyrophosphates</direct_parent>
    <alternate_parents>
      <alternative_parent>Inorganic oxides</alternative_parent>
      <alternative_parent>Inorganic salts</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Inorganic oxide</substituent>
      <substituent>Inorganic salt</substituent>
      <substituent>Transition metal pyrophosphate</substituent>
    </substituents>
    <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>-1.4</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>
  </predicted_properties>
  <route_of_exposure/>
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  <symptoms/>
  <treatment/>
  <drugbank_id>DB09147</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>24877</pubchem_compound_id>
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</compound>
