<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:08:43 UTC</creation_date>
  <update_date>2025-11-18 23:17:07 UTC</update_date>
  <accession>FDB009629</accession>
  <name>Iron naphthenate</name>
  <description>It is used as a food additive .</description>
  <synonyms>
    <synonym>Iron-sulfur</synonym>
    <synonym>Naphthenic acids, iron salts</synonym>
  </synonyms>
  <chemical_formula>C22H14FeO4</chemical_formula>
  <average_molecular_weight>398.189</average_molecular_weight>
  <monisotopic_moleculate_weight>398.024151069</monisotopic_moleculate_weight>
  <iupac_name>λ²-iron(2+) ion bis(naphthalene-2-carboxylate)</iupac_name>
  <traditional_iupac>λ²-iron(2+) ion bis(2-naphthoate)</traditional_iupac>
  <cas_registry_number>1338-14-3</cas_registry_number>
  <smiles>[Fe++].[O-]C(=O)C1=CC=C2C=CC=CC2=C1.[O-]C(=O)C1=CC=C2C=CC=CC2=C1</smiles>
  <inchi>InChI=1S/2C11H8O2.Fe/c2*12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;/h2*1-7H,(H,12,13);/q;;+2/p-2</inchi>
  <inchikey>PBDSMEGLJGEMDK-UHFFFAOYSA-L</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as naphthalenecarboxylic acids. Naphthalenecarboxylic acids are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.</description>
    <direct_parent>Naphthalenecarboxylic acids</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Naphthalenes</class>
    <sub_class>Naphthalenecarboxylic acids and derivatives</sub_class>
    <molecular_framework/>
    <alternative_parents>
      <alternative_parent>Carboxylic acid salts</alternative_parent>
      <alternative_parent>Carboxylic acids</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Monocarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organic transition metal salts</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>2-naphthalenecarboxylic acid</substituent>
      <substituent>Aromatic homopolycyclic compound</substituent>
      <substituent>Carboxylic acid</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Carboxylic acid salt</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Monocarboxylic acid or derivatives</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organic salt</substituent>
      <substituent>Organic transition metal salt</substituent>
      <substituent>Organooxygen compound</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>5.14</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-6.70</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>7.87e-05 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>2.62</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>3.99</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>λ²-iron(2+) ion bis(naphthalene-2-carboxylate)</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>398.189</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>398.024151069</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>[Fe++].[O-]C(=O)C1=CC=C2C=CC=CC2=C1.[O-]C(=O)C1=CC=C2C=CC=CC2=C1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C22H14FeO4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/2C11H8O2.Fe/c2*12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;/h2*1-7H,(H,12,13);/q;;+2/p-2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>PBDSMEGLJGEMDK-UHFFFAOYSA-L</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>40.13</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>60.6</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>17.37</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>physiological_charge</kind>
    <value>-1</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>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
