<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:06:11 UTC</creation_date>
  <update_date>2026-05-14 19:42:29 UTC</update_date>
  <accession/>
  <common_name>FERROUS FUMARATE</common_name>
  <class>SmallMolecule</class>
  <description>Ferrous fumarate is a compound with the formula C4H2FeO4 and an average molecular weight of 169.90 g/mol. FERROUS FUMARATE belongs to the dicarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. Industrially, the substance is utilized as a softener and conditioner, as well as a flavouring and nutrient. In the field of healthcare, pharmaceuticals, and veterinary products, it is used in antianemic preparations.

The compound is found in or released from 37 recorded sources. These include electrical and electronic equipment such as amplifiers, antennas, auxiliary devices, coils, and communication cables or conductors. Within building and construction, it is associated with fencing, floors, ladders, roofs, stairs, and ramps. In the context of food, food processing, and cookware, it is linked to the processing of fish and the preparation of wort and vinegar. Additionally, it is found in household cleaning and consumer products, specifically pipe accessories, soap dispensers, and tobacco pipes. Recorded routes of exposure include oral and cutaneous.

Ferrous fumarate interacts with 13 recorded protein targets. These include the transferrin receptor protein 1 (TFRC), egl nine homolog 1 (EGLN1), histone deacetylase 8 (HDAC8), and alpha-hemoglobin-stabilizing protein (AHSP), along with 9 other proteins.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>Iron(II) fumarate</synonym>
  </synonyms>
  <chemical_formula>C4H2FeO4</chemical_formula>
  <average_molecular_weight>169.901</average_molecular_weight>
  <monisotopic_moleculate_weight>169.930250685</monisotopic_moleculate_weight>
  <iupac_name>λ²-iron(2+) ion (2E)-but-2-enedioate</iupac_name>
  <traditional_iupac>λ²-iron(2+) ion fumarate</traditional_iupac>
  <cas_registry_number>141-01-5</cas_registry_number>
  <smiles>[Fe++].[O-]C(=O)\C=C\C([O-])=O</smiles>
  <inchi>InChI=1S/C4H4O4.Fe/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/q;+2/p-2/b2-1+;</inchi>
  <inchikey>PMVSDNDAUGGCCE-TYYBGVCCSA-L</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic acids and derivatives</super_class>
    <class>Carboxylic acids and derivatives</class>
    <sub_class>Dicarboxylic acids and derivatives</sub_class>
    <direct_parent>Dicarboxylic acids and derivatives</direct_parent>
    <alternate_parents>
      <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 transition metal salts</alternative_parent>
      <alternative_parent>Unsaturated fatty acids</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxylic acid</substituent>
      <substituent>Carboxylic acid salt</substituent>
      <substituent>Dicarboxylic acid or derivatives</substituent>
      <substituent>Fatty acid</substituent>
      <substituent>Fatty acyl</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organic salt</substituent>
      <substituent>Organic transition metal salt</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Unsaturated fatty acid</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <descriptors/>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways>
    <pathway>
      <name>Ferrous fumarate Drug Metabolism</name>
      <smpdb_id>SMP0130539</smpdb_id>
      <kegg_map_id/>
    </pathway>
    <pathway>
      <name>Ferrous fumarate Drug Metabolism Action Pathway</name>
      <smpdb_id>SMP0145149</smpdb_id>
      <kegg_map_id/>
    </pathway>
  </pathways>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>-0.041</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.83</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.23</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.31e+01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>-0.041</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>3.55</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>λ²-iron(2+) ion (2E)-but-2-enedioate</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>169.901</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>169.930250685</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>[Fe++].[O-]C(=O)\C=C\C([O-])=O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C4H2FeO4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C4H4O4.Fe/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/q;+2/p-2/b2-1+;</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>PMVSDNDAUGGCCE-TYYBGVCCSA-L</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>80.26</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>46.28</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>8.65</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>4</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:0x00007f3baff0abf8&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB14491</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>6433164</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>10607713</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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  </targets>
</compound>
