<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2020-04-17 19:16:47 UTC</creation_date>
  <update_date>2020-12-07 19:11:42 UTC</update_date>
  <accession>CDB005174</accession>
  <secondary_accessions>
  </secondary_accessions>
  <name>Iron</name>
  <description>Iron, also known as fe (II) ion or fe(ii), belongs to the class of inorganic compounds known as homogeneous transition metal compounds. These are inorganic compounds containing only metal atoms,with the largest atom being a transition metal atom. Iron is a weakly acidic compound (based on its pKa). Its chief functions are in the transport of oxygen to tissue (hemoglobin) and in cellular oxidation mechanisms. Iron exists in all living species, ranging from bacteria to humans. In humans, iron is involved in ibuprofen action pathway. Iron is also involved in several metabolic disorders, some of which include adenine phosphoribosyltransferase deficiency (APRT), porphyria variegata (PV), adenylosuccinate lyase deficiency, and AICA-ribosiduria. Outside of the human body, Iron has been detected, but not quantified in, several different foods, such as chinese cinnamons, nutmegs, sorghums, mustard spinachs, and acorns. This could make iron a potential biomarker for the consumption of these foods. Iron is a potentially toxic compound. Depletion of iron stores may result in iron-deficiency anemia. Those who are iron deficient may absorb up to 95% of an iron dose. Iron is expected to be in Cannabis as all living plants are known to produce and metabolize it.</description>
  <synonyms>
    <synonym>FE (II) ion</synonym>
    <synonym>Fe(II)</synonym>
    <synonym>Fe2+</synonym>
    <synonym>Fe(2+)</synonym>
    <synonym>Ferrous ion</synonym>
    <synonym>Iron ion(2+)</synonym>
    <synonym>Iron(2+)</synonym>
    <synonym>Armco iron</synonym>
    <synonym>Carbonyl iron</synonym>
    <synonym>FE</synonym>
    <synonym>Ferrovac e</synonym>
    <synonym>Hematite</synonym>
    <synonym>Infed</synonym>
    <synonym>Limonite</synonym>
    <synonym>LOHA</synonym>
    <synonym>Magnetite</synonym>
    <synonym>Malleable iron</synonym>
    <synonym>Metopirone</synonym>
    <synonym>Metyrapone</synonym>
    <synonym>PZH2m</synonym>
    <synonym>PZHO</synonym>
    <synonym>Remko</synonym>
    <synonym>Suy-b 2</synonym>
    <synonym>Taconite</synonym>
    <synonym>Venofer</synonym>
    <synonym>Wrought iron</synonym>
    <synonym>Iron hydroxide (fe(OH)3)</synonym>
    <synonym>Iron oxyhydroxide</synonym>
    <synonym>Ferric hydroxide</synonym>
    <synonym>Iron hydroxide (III)</synonym>
  </synonyms>
  <chemical_formula>Fe</chemical_formula>
  <average_molecular_weight>55.85</average_molecular_weight>
  <monisotopic_molecular_weight>55.9349</monisotopic_molecular_weight>
  <iupac_name>lambda2-iron(2+) ion</iupac_name>
  <traditional_iupac>lambda2-iron(2+) ion</traditional_iupac>
  <cas_registry_number>15438-31-0</cas_registry_number>
  <smiles>[Fe++]</smiles>
  <inchi>InChI=1S/Fe/q+2</inchi>
  <inchikey>CWYNVVGOOAEACU-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of inorganic compounds known as homogeneous transition metal compounds. These are inorganic compounds containing only metal atoms,with the largest atom being a transition metal atom.</description>
    <direct_parent>Homogeneous transition metal compounds</direct_parent>
    <kingdom>Inorganic compounds</kingdom>
    <super_class>Homogeneous metal compounds</super_class>
    <class>Homogeneous transition metal compounds</class>
    <sub_class/>
    <molecular_framework/>
    <alternative_parents>
    </alternative_parents>
    <substituents>
      <substituent>Homogeneous transition metal</substituent>
    </substituents>
    <external_descriptors>
      <external_descriptor>a cation</external_descriptor>
      <external_descriptor>divalent metal cation</external_descriptor>
      <external_descriptor>iron cation</external_descriptor>
      <external_descriptor>monoatomic dication</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>1538 °C</value>
      <source/>
    </property>
    <property>
      <kind>boiling_point</kind>
      <value>2862 °C</value>
      <source>Wikipedia</source>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-0.77</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>4.58</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>lambda2-iron(2+) ion</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>55.85</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>55.9349</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>[Fe++]</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>Fe</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/Fe/q+2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>CWYNVVGOOAEACU-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>1.78</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>0</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>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>number_of_rings</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>bioavailability</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rule_of_five</kind>
      <value>Yes</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>ghose_filter</kind>
      <value>Yes</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>veber_rule</kind>
      <value>Yes</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mddr_like_rule</kind>
      <value>Yes</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <foodb_id>FDB030855</foodb_id>
  <kegg_id>C14818</kegg_id>
  <chemspider_id>25394</chemspider_id>
  <drugbank_id/>
  <pubchem_compound_id>27284</pubchem_compound_id>
  <pdb_id>FE2</pdb_id>
  <chebi_id>29033</chebi_id>
  <biocyc_id>FE%2b2</biocyc_id>
  <phenol_explorer_compound_id/>
  <knapsack_id/>
  <bigg_id>33552</bigg_id>
  <wikipedia_id>Iron</wikipedia_id>
  <metlin_id/>
  <general_references>
  </general_references>
</compound>

