<?xml version="1.0" encoding="UTF-8"?>
<metabolite>
  <version>1.0</version>
  <creation_date>2016-09-30 22:50:16 UTC</creation_date>
  <update_date>2020-04-22 15:09:29 UTC</update_date>
  <accession>BMDB0002036</accession>
  <secondary_accessions>
    <accession>BMDB02036</accession>
  </secondary_accessions>
  <name>Chlorate</name>
  <description/>
  <synonyms>
    <synonym>CHLoric acid</synonym>
    <synonym>[ClO3](-)</synonym>
    <synonym>CHLORATE ion</synonym>
    <synonym>ClO3(-)</synonym>
    <synonym>CHLORic acid Ion</synonym>
    <synonym>CHLate</synonym>
    <synonym>CHLic acid</synonym>
    <synonym>CHLate Ion</synonym>
    <synonym>CHLic acid Ion</synonym>
    <synonym>Chlorine oxide</synonym>
  </synonyms>
  <chemical_formula>ClH3O3</chemical_formula>
  <average_molecular_weight>86.47</average_molecular_weight>
  <monisotopic_moleculate_weight>85.9759745</monisotopic_moleculate_weight>
  <iupac_name>trihydroxychloranediium</iupac_name>
  <traditional_iupac>trihydroxychloranediium</traditional_iupac>
  <cas_registry_number>14866-68-3</cas_registry_number>
  <smiles>O[Cl++](O)O</smiles>
  <inchi>InChI=1S/ClH3O3/c2-1(3)4/h2-4H/q+2</inchi>
  <inchikey>UFWVEDMWKRGJKF-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>logp</kind>
      <value>0.40</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.59</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>trihydroxychloranediium</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>86.47</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>85.9759745</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>O[Cl++](O)O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>ClH3O3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/ClH3O3/c2-1(3)4/h2-4H/q+2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>UFWVEDMWKRGJKF-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>13.83</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>5.86</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>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>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1218139</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1218140</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1218141</spectrum_id>
    </spectrum>
  </spectra>
  <normal_concentrations>
  </normal_concentrations>
  <foodb_id>FDB022811</foodb_id>
  <chemspider_id>94578</chemspider_id>
  <pubchem_compound_id>134159812</pubchem_compound_id>
  <kegg_id>C01485</kegg_id>
  <chebi_id>49709</chebi_id>
  <drugbank_id/>
  <phenol_explorer_compound_id/>
  <meta_cyc_id/>
  <wikipedia_id>Chlorate</wikipedia_id>
  <knapsack_id/>
  <bigg_id/>
  <metlin_id/>
  <pdbe_id/>
  <synthesis_reference/>
  <general_references>
  </general_references>
  <protein_associations>
  </protein_associations>
</metabolite>
