<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:14:52 UTC</creation_date>
  <update_date>2025-11-19 02:28:41 UTC</update_date>
  <accession>FDB020195</accession>
  <name>Calcium ferrocyanide</name>
  <description>Acidity regulator</description>
  <synonyms>
    <synonym>Calcium ferrocyanide</synonym>
    <synonym>Dicalcium hexacyanoferrate</synonym>
    <synonym>E538</synonym>
  </synonyms>
  <chemical_formula>C6CaFeN6</chemical_formula>
  <average_molecular_weight>252.027</average_molecular_weight>
  <monisotopic_moleculate_weight>251.915977318</monisotopic_moleculate_weight>
  <iupac_name>calcium ironhexacarbonitrile</iupac_name>
  <traditional_iupac>calcium prussian blue</traditional_iupac>
  <cas_registry_number/>
  <smiles>[Ca++].N#C[Fe](C#N)(C#N)(C#N)(C#N)C#N</smiles>
  <inchi>InChI=1S/6CN.Ca.Fe/c6*1-2;;/q;;;;;;+2;</inchi>
  <inchikey>DZJGEGDKTGBFDK-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as transition metal cyanide salts. These are organic compounds containing a transition metal and a cyanide ion [C-]#N.</description>
    <direct_parent>Transition metal cyanide salts</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic salts</super_class>
    <class>Organic metal salts</class>
    <sub_class>Organic transition metal salts</sub_class>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic cations</alternative_parent>
      <alternative_parent>Organonitrogen compounds</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Organotransition metal compounds</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic cation</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic transition metal moeity</substituent>
      <substituent>Organometallic compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Transition metal cyanide salt</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>-0.26</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>calcium ironhexacarbonitrile</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>252.027</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>251.915977318</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>[Ca++].N#C[Fe](C#N)(C#N)(C#N)(C#N)C#N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C6CaFeN6</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/6CN.Ca.Fe/c6*1-2;;/q;;;;;;+2;</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>DZJGEGDKTGBFDK-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>142.74</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>39.93</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>16.92</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>0</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>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>2</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>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
