<?xml version="1.0" encoding="UTF-8"?>
<metabolite>
  <version>1.0</version>
  <creation_date>2016-09-30 22:40:34 UTC</creation_date>
  <update_date>2020-04-22 15:06:32 UTC</update_date>
  <accession>BMDB0001061</accession>
  <secondary_accessions>
    <accession>BMDB01061</accession>
  </secondary_accessions>
  <name>Iodate</name>
  <description/>
  <synonyms>
    <synonym>Iodic acid</synonym>
    <synonym>[IO3](-)</synonym>
    <synonym>IO3(-)</synonym>
    <synonym>Iodate (I2O62-)</synonym>
    <synonym>Iodate (io3(1-))</synonym>
    <synonym>Iodate anion</synonym>
    <synonym>Iodate ion</synonym>
    <synonym>Iodate ion (io31-)</synonym>
    <synonym>Iodate(1-)</synonym>
    <synonym>Iodic acid (hio3) ion(1-)</synonym>
    <synonym>Trioxidoiodate(1-)</synonym>
  </synonyms>
  <chemical_formula>H3IO3</chemical_formula>
  <average_molecular_weight>177.924</average_molecular_weight>
  <monisotopic_moleculate_weight>177.91159</monisotopic_moleculate_weight>
  <iupac_name>trihydroxyiodanediium</iupac_name>
  <traditional_iupac>trihydroxyiodanediium</traditional_iupac>
  <cas_registry_number>15454-31-6</cas_registry_number>
  <smiles>O[I++](O)O</smiles>
  <inchi>InChI=1S/H3IO3/c2-1(3)4/h2-4H/q+2</inchi>
  <inchikey>VNFOOPCKMZASMJ-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of inorganic compounds known as other non-metal halides. These are inorganic compounds containing 'other non-metals' and halogen.</description>
    <kingdom>Inorganic compounds</kingdom>
    <super_class>Homogeneous non-metal compounds</super_class>
    <class>Other non-metal halides</class>
    <sub_class/>
    <direct_parent>Other non-metal halides</direct_parent>
    <alternative_parents>
    </alternative_parents>
    <substituents>
      <substituent>Other non-metal halide</substituent>
    </substituents>
    <molecular_framework/>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <experimental_properties>
    <state>Solid</state>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>iupac</kind>
      <value>trihydroxyiodanediium</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>177.924</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>177.91159</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>O[I++](O)O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>H3IO3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/H3IO3/c2-1(3)4/h2-4H/q+2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>VNFOOPCKMZASMJ-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>60.69</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>21.03</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>9.38</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>
  <pathways>
  </pathways>
  <spectra>
  </spectra>
  <normal_concentrations>
  </normal_concentrations>
  <foodb_id>FDB022400</foodb_id>
  <chemspider_id>76615</chemspider_id>
  <pubchem_compound_id>84927</pubchem_compound_id>
  <kegg_id/>
  <chebi_id>29226</chebi_id>
  <drugbank_id/>
  <phenol_explorer_compound_id/>
  <meta_cyc_id/>
  <wikipedia_id>Iodate</wikipedia_id>
  <knapsack_id/>
  <bigg_id/>
  <metlin_id/>
  <pdbe_id/>
  <synthesis_reference>Scrabal, A.; Gruber, Josef.  Halogenoxy compounds. XII. Kinetics of the formation of iodate from iodine in presence of triiodide ion.    Monatshefte fuer Chemie  (1917),  37  535-48. </synthesis_reference>
  <general_references>
  </general_references>
  <protein_associations>
  </protein_associations>
</metabolite>
