<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:10:38 UTC</creation_date>
  <update_date>2025-11-18 23:43:15 UTC</update_date>
  <accession>FDB013293</accession>
  <name>Ferrocholinate</name>
  <description>Nutrient supplement</description>
  <synonyms>
    <synonym>2-Hydroxy-1,2,3-propanetricarboxylic acid, iron complex</synonym>
    <synonym>Chel-Iron</synonym>
    <synonym>Chelafer</synonym>
    <synonym>Ferric choline citrate</synonym>
    <synonym>Ferricholinatum</synonym>
    <synonym>Ferrochelate</synonym>
    <synonym>Ferrocholinate citrate</synonym>
    <synonym>Ferrocholinate, INN</synonym>
    <synonym>Ferrocholinatum</synonym>
    <synonym>Ferrocholine</synonym>
    <synonym>Ferrocolinato</synonym>
    <synonym>Iron 2-hydroxy-1,2,3-propanetricarboxylate complex</synonym>
    <synonym>Iron choline citrate</synonym>
    <synonym>Iron choline citrate complex</synonym>
    <synonym>Iron-choline citrate complex</synonym>
  </synonyms>
  <chemical_formula>C11H24FeNO11</chemical_formula>
  <average_molecular_weight>402.153</average_molecular_weight>
  <monisotopic_moleculate_weight>402.069877748</monisotopic_moleculate_weight>
  <iupac_name>iron(3+) ion (2-hydroxyethyl)trimethylazanium 2-oxidopropane-1,2,3-tricarboxylate trihydrate</iupac_name>
  <traditional_iupac>iron(3+) ion choline 2-oxidopropane-1,2,3-tricarboxylate trihydrate</traditional_iupac>
  <cas_registry_number>1336-80-7</cas_registry_number>
  <smiles>O.O.O.[Fe+3].C[N+](C)(C)CCO.[O-]C(=O)CC([O-])(CC([O-])=O)C([O-])=O</smiles>
  <inchi>InChI=1S/C6H7O7.C5H14NO.Fe.3H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-6(2,3)4-5-7;;;;/h1-2H2,(H,7,8)(H,9,10)(H,11,12);7H,4-5H2,1-3H3;;3*1H2/q-1;+1;+3;;;/p-3</inchi>
  <inchikey>UQSASSBWRKBREL-UHFFFAOYSA-K</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.</description>
    <direct_parent>Tricarboxylic acids and derivatives</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic acids and derivatives</super_class>
    <class>Carboxylic acids and derivatives</class>
    <sub_class>Tricarboxylic acids and derivatives</sub_class>
    <molecular_framework/>
    <alternative_parents>
      <alternative_parent>1,2-aminoalcohols</alternative_parent>
      <alternative_parent>Alkoxides</alternative_parent>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Carboxylic acid salts</alternative_parent>
      <alternative_parent>Carboxylic acids</alternative_parent>
      <alternative_parent>Cholines</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organic transition metal salts</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Primary alcohols</alternative_parent>
      <alternative_parent>Tetraalkylammonium salts</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>1,2-aminoalcohol</substituent>
      <substituent>Alcohol</substituent>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alkanolamine</substituent>
      <substituent>Alkoxide</substituent>
      <substituent>Amine</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxylic acid</substituent>
      <substituent>Carboxylic acid salt</substituent>
      <substituent>Choline</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organic salt</substituent>
      <substituent>Organic transition metal salt</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Primary alcohol</substituent>
      <substituent>Quaternary ammonium salt</substituent>
      <substituent>Tetraalkylammonium salt</substituent>
      <substituent>Tricarboxylic acid or derivatives</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>-1.3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>3.05</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-4.2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>iron(3+) ion (2-hydroxyethyl)trimethylazanium 2-oxidopropane-1,2,3-tricarboxylate trihydrate</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>402.153</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>402.069877748</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>O.O.O.[Fe+3].C[N+](C)(C)CCO.[O-]C(=O)CC([O-])(CC([O-])=O)C([O-])=O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C11H24FeNO11</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C6H7O7.C5H14NO.Fe.3H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-6(2,3)4-5-7;;;;/h1-2H2,(H,7,8)(H,9,10)(H,11,12);7H,4-5H2,1-3H3;;3*1H2/q-1;+1;+3;;;/p-3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>UQSASSBWRKBREL-UHFFFAOYSA-K</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>143.45</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>78.69</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>13.99</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>7</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>7</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>HMDB34748</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>
