<?xml version="1.0" encoding="UTF-8"?>
<metabolite>
  <version>1.0</version>
  <creation_date>2016-10-03 18:21:49 UTC</creation_date>
  <update_date>2020-04-22 15:45:37 UTC</update_date>
  <accession>BMDB0011620</accession>
  <secondary_accessions>
    <accession>BMDB11620</accession>
  </secondary_accessions>
  <name>Arsenite</name>
  <description/>
  <synonyms>
    <synonym>[As(OH)3]</synonym>
    <synonym>Arsenic trioxide</synonym>
    <synonym>Arsorous acid</synonym>
    <synonym>As(OH)3</synonym>
    <synonym>H3AsO3</synonym>
    <synonym>TRIHYDROXYARSENITE(III)</synonym>
  </synonyms>
  <chemical_formula>AsH3O3</chemical_formula>
  <average_molecular_weight>125.9436</average_molecular_weight>
  <monisotopic_moleculate_weight>125.929815379</monisotopic_moleculate_weight>
  <iupac_name>arsorous acid</iupac_name>
  <traditional_iupac>arsenite</traditional_iupac>
  <cas_registry_number>15502-74-6</cas_registry_number>
  <smiles>O[As](O)O</smiles>
  <inchi>InChI=1S/AsH3O3/c2-1(3)4/h2-4H</inchi>
  <inchikey>GCPXMJHSNVMWNM-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of inorganic compounds known as miscellaneous arsenites. These are inorganic compounds in which the largest metallic oxoanion is arsenite, to which either no atom or a non metal atom is bonded.</description>
    <kingdom>Inorganic compounds</kingdom>
    <super_class>Mixed metal/non-metal compounds</super_class>
    <class>Miscellaneous mixed metal/non-metals</class>
    <sub_class>Miscellaneous metallic oxoanionic compounds</sub_class>
    <direct_parent>Miscellaneous arsenites</direct_parent>
    <alternative_parents>
      <alternative_parent>Inorganic salts</alternative_parent>
      <alternative_parent>Metalloid salts</alternative_parent>
      <alternative_parent>Trivalent inorganic arsenic compounds</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Arsenite</substituent>
      <substituent>Inorganic arsenic compound</substituent>
      <substituent>Inorganic metalloid salt</substituent>
      <substituent>Inorganic salt</substituent>
      <substituent>Trivalent inorganic arsenic compound</substituent>
    </substituents>
    <molecular_framework/>
    <external_descriptors>
      <external_descriptor>arsenic oxoacid</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <experimental_properties>
    <state>Solid</state>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-0.86</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>6.84</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-6.2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>arsorous acid</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>125.9436</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>125.929815379</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>O[As](O)O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>AsH3O3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/AsH3O3/c2-1(3)4/h2-4H</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>GCPXMJHSNVMWNM-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>7.69</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>6.27</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>-1</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::CMs</type>
      <spectrum_id>151851</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>28148</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>28149</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>28150</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>34706</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>34707</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>34708</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3050114</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3050115</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3050116</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3119920</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3119921</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3119922</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>2533</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>2534</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>2535</spectrum_id>
    </spectrum>
  </spectra>
  <normal_concentrations>
  </normal_concentrations>
  <foodb_id/>
  <chemspider_id/>
  <pubchem_compound_id>545</pubchem_compound_id>
  <kegg_id/>
  <drugbank_id>DB04456</drugbank_id>
  <chebi_id>49900</chebi_id>
  <pdbe_id/>
  <meta_cyc_id/>
  <phenol_explorer_compound_id/>
  <knapsack_id/>
  <bigg_id/>
  <wikipedia_id>Arsenous acid</wikipedia_id>
  <metlin_id/>
  <synthesis_reference/>
  <general_references>
  </general_references>
  <protein_associations>
    <protein>
      <protein_accession>BMDBP00147</protein_accession>
      <name>ATPase GET3</name>
      <uniprot_id>A5PJI5</uniprot_id>
      <gene_name>GET3</gene_name>
      <protein_type>Enzyme</protein_type>
    </protein>
  </protein_associations>
</metabolite>
