<?xml version="1.0" encoding="UTF-8"?>
<metabolite>
  <version>1.0</version>
  <creation_date>2016-09-30 22:40:23 UTC</creation_date>
  <update_date>2020-04-22 15:06:29 UTC</update_date>
  <accession>BMDB0001050</accession>
  <secondary_accessions>
    <accession>BMDB01050</accession>
  </secondary_accessions>
  <name>Hypochlorite</name>
  <description/>
  <synonyms>
    <synonym>[ClOH]</synonym>
    <synonym>Chlor(I)-saeure</synonym>
    <synonym>HClO</synonym>
    <synonym>HOCl</synonym>
    <synonym>Hypochloric acid</synonym>
    <synonym>Hypochlorige saeure</synonym>
    <synonym>Hypochlate</synonym>
    <synonym>Hypochlic acid</synonym>
    <synonym>Hypochlorous acids</synonym>
    <synonym>Hypochlorite</synonym>
  </synonyms>
  <chemical_formula>ClHO</chemical_formula>
  <average_molecular_weight>52.46</average_molecular_weight>
  <monisotopic_moleculate_weight>51.971592361</monisotopic_moleculate_weight>
  <iupac_name>hypochlorous acid</iupac_name>
  <traditional_iupac>hypochlorous acid</traditional_iupac>
  <cas_registry_number>14380-61-1</cas_registry_number>
  <smiles>OCl</smiles>
  <inchi>InChI=1S/ClHO/c1-2/h2H</inchi>
  <inchikey>QWPPOHNGKGFGJK-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of inorganic compounds known as non-metal hypochlorites. These are inorganic non-metallic compounds containing a hypochlorite as its largest oxoanion.</description>
    <kingdom>Inorganic compounds</kingdom>
    <super_class>Homogeneous non-metal compounds</super_class>
    <class>Non-metal oxoanionic compounds</class>
    <sub_class>Non-metal hypochlorites</sub_class>
    <direct_parent>Non-metal hypochlorites</direct_parent>
    <alternative_parents>
    </alternative_parents>
    <substituents>
      <substituent>Non-metal hypochlorite</substituent>
    </substituents>
    <molecular_framework/>
    <external_descriptors>
      <external_descriptor>an inorganic compound</external_descriptor>
      <external_descriptor>chlorine oxoacid</external_descriptor>
      <external_descriptor>reactive oxygen species</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <experimental_properties>
    <state>Solid</state>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-0.37</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>0.99</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>0.32</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>7.93</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-5.9</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>hypochlorous acid</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>52.46</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>51.971592361</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>OCl</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>ClHO</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/ClHO/c1-2/h2H</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>QWPPOHNGKGFGJK-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>20.23</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>8.7</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>3.49</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formal_charge</kind>
      <value>0</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::MsIr</type>
      <spectrum_id>1050</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>1051</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>1052</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>36791</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>132791</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>140525</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>146864</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>26711</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>26712</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>26713</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>33269</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>33270</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>33271</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2365081</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2365082</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2365083</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2598019</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2598020</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2598021</spectrum_id>
    </spectrum>
  </spectra>
  <normal_concentrations>
  </normal_concentrations>
  <kegg_id>C19697</kegg_id>
  <chemspider_id/>
  <foodb_id>FDB022391</foodb_id>
  <pubchem_compound_id>24341</pubchem_compound_id>
  <chebi_id>24757</chebi_id>
  <drugbank_id/>
  <pdbe_id/>
  <meta_cyc_id/>
  <knapsack_id/>
  <phenol_explorer_compound_id/>
  <bigg_id/>
  <wikipedia_id>Hypochlorous acid</wikipedia_id>
  <metlin_id/>
  <synthesis_reference>Taylor, M. C. Hypochlorites. (1926), US 1609328 19261207 CAN 21:2408 AN 1927:2408</synthesis_reference>
  <general_references>
  </general_references>
  <protein_associations>
  </protein_associations>
</metabolite>
