<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 03:22:10 UTC</creation_date>
  <update_date>2026-05-14 19:32:50 UTC</update_date>
  <accession/>
  <common_name>sodium iron(III) ethylenediaminetetraacetate</common_name>
  <class>SmallMolecule</class>
  <description>Sodium iron(III) ethylenediaminetetraacetate is a chemical compound with the formula C10H12FeN2NaO8 and an average molecular weight of 367.05 g/mol. Sodium iron(III) ethylenediaminetetraacetate belongs to the tetracarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds.

This compound is associated with 11 recorded sources. Within the healthcare, pharmaceuticals, and veterinary products sector, it is used in antianemic preparations. It is also found in household cleaning and consumer products as part of bleaching agents. In the food, food processing, and cookware sector, it is linked to the processing of meats and the preparation of wine or sparkling wine. Its presence is further recorded in building and construction regarding stairs and ramps. Additionally, it is released from electrical and electronic equipment, including electric switches, electric hearing aids, amplifiers, emergency protective devices, fixed capacitors and their manufacture, and one other source. The recorded route of exposure for this substance is oral.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>Ethylenediaminetetraacetic acid ferric sodium salt</synonym>
    <synonym>iron(3+) ion sodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxylatomethyl)amino)acetate</synonym>
    <synonym>Sodium feredetate</synonym>
  </synonyms>
  <chemical_formula>C10H12FeN2NaO8</chemical_formula>
  <average_molecular_weight>367.047</average_molecular_weight>
  <monisotopic_moleculate_weight>366.984071</monisotopic_moleculate_weight>
  <iupac_name>iron(3+) ion sodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxylatomethyl)amino)acetate</iupac_name>
  <traditional_iupac>iron(3+) ion sodium ion(4-) edta</traditional_iupac>
  <cas_registry_number>15708-41-5</cas_registry_number>
  <smiles>[Na+].[Fe+3].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O</smiles>
  <inchi>InChI=1S/C10H16N2O8.Fe.Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;/q;+3;+1/p-4</inchi>
  <inchikey>MKWYFZFMAMBPQK-UHFFFAOYSA-J</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic acids and derivatives</super_class>
    <class>Carboxylic acids and derivatives</class>
    <sub_class>Tetracarboxylic acids and derivatives</sub_class>
    <direct_parent>Tetracarboxylic acids and derivatives</direct_parent>
    <alternate_parents>
      <alternative_parent>Alpha amino acids</alternative_parent>
      <alternative_parent>Amino acids</alternative_parent>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Carboxylic acid salts</alternative_parent>
      <alternative_parent>Carboxylic acids</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organic sodium salts</alternative_parent>
      <alternative_parent>Organic transition metal salts</alternative_parent>
      <alternative_parent>Organic zwitterions</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Trialkylamines</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alpha-amino acid</substituent>
      <substituent>Alpha-amino acid or derivatives</substituent>
      <substituent>Amine</substituent>
      <substituent>Amino acid</substituent>
      <substituent>Amino acid or derivatives</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxylic acid</substituent>
      <substituent>Carboxylic acid salt</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic alkali metal salt</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organic salt</substituent>
      <substituent>Organic sodium salt</substituent>
      <substituent>Organic transition metal salt</substituent>
      <substituent>Organic zwitterion</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Tertiary aliphatic amine</substituent>
      <substituent>Tertiary amine</substituent>
      <substituent>Tetracarboxylic acid or derivatives</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>iron chelate</descriptor>
      <descriptor>organic sodium salt</descriptor>
    </descriptors>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways>
    <pathway>
      <name>Sodium feredetate Drug Metabolism</name>
      <smpdb_id>SMP0130546</smpdb_id>
      <kegg_map_id/>
    </pathway>
    <pathway>
      <name>Sodium feredetate Drug Metabolism Action Pathway</name>
      <smpdb_id>SMP0144983</smpdb_id>
      <kegg_map_id/>
    </pathway>
  </pathways>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>-1.5</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.63</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.84</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>6.78e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>-5.2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>1.49</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>8.13</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>iron(3+) ion sodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxylatomethyl)amino)acetate</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>367.047</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>366.984071</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>[Na+].[Fe+3].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C10H12FeN2NaO8</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C10H16N2O8.Fe.Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;/q;+3;+1/p-4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>MKWYFZFMAMBPQK-UHFFFAOYSA-J</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>167</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>105.69</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>24.52</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>11</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>10</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>-2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formal_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f721fba70a0&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB13381</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>27461</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id/>
  <kegg_id/>
  <uniprot_id/>
  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
  <ctd_id/>
  <stitch_id/>
  <actor_id/>
  <pdb_id/>
  <wikipidia/>
  <general_references/>
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</compound>
