<?xml version="1.0" encoding="UTF-8"?>
<metabolite>
  <version>1.0</version>
  <creation_date>2016-10-03 18:33:55 UTC</creation_date>
  <update_date>2020-04-22 15:48:58 UTC</update_date>
  <accession>BMDB0012190</accession>
  <secondary_accessions>
    <accession>BMDB12190</accession>
  </secondary_accessions>
  <name>Arsenate</name>
  <description/>
  <synonyms>
    <synonym>[AsO(OH)3]</synonym>
    <synonym>Arsoric acid</synonym>
    <synonym>H3AsO4</synonym>
    <synonym>Orthoarsenic acid</synonym>
    <synonym>Arsate</synonym>
    <synonym>Arsic acid</synonym>
    <synonym>Orthoarsenate</synonym>
    <synonym>Arsenic acid</synonym>
    <synonym>Arsenate ion</synonym>
    <synonym>Arsenate ions</synonym>
    <synonym>Arsenate(3-)</synonym>
    <synonym>Arsorate</synonym>
    <synonym>ART</synonym>
    <synonym>Tetraoxidoarsenate(3-)</synonym>
    <synonym>Tetraoxoarsenate(3-)</synonym>
    <synonym>Tetraoxoarsenate(V)</synonym>
    <synonym>Metaarsenic acid</synonym>
    <synonym>Orthoarsenic acid, dihydrate</synonym>
    <synonym>Pyroarsenic acid</synonym>
    <synonym>Arsenate</synonym>
  </synonyms>
  <chemical_formula>AsH3O4</chemical_formula>
  <average_molecular_weight>141.943</average_molecular_weight>
  <monisotopic_moleculate_weight>141.924730001</monisotopic_moleculate_weight>
  <iupac_name>arsoric acid</iupac_name>
  <traditional_iupac>arsenic acid</traditional_iupac>
  <cas_registry_number>7778-39-4</cas_registry_number>
  <smiles>O[As](O)(O)=O</smiles>
  <inchi>InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)</inchi>
  <inchikey>DJHGAFSJWGLOIV-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of inorganic compounds known as miscellaneous arsenates. These are inorganic compounds in which the largest metallic oxoanion is arsenate, 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 arsenates</direct_parent>
    <alternative_parents>
      <alternative_parent>Inorganic arsenic compounds</alternative_parent>
      <alternative_parent>Inorganic oxides</alternative_parent>
      <alternative_parent>Inorganic salts</alternative_parent>
      <alternative_parent>Metalloid salts</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Arsenate</substituent>
      <substituent>Inorganic arsenic compound</substituent>
      <substituent>Inorganic metalloid salt</substituent>
      <substituent>Inorganic oxide</substituent>
      <substituent>Inorganic salt</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>-1.2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>3.15</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>arsoric acid</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>141.943</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>141.924730001</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>O[As](O)(O)=O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>AsH3O4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>DJHGAFSJWGLOIV-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>77.76</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>9.14</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>7.07</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>-2</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>2697</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>2698</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>2699</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>27152</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>27153</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>27154</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>33710</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>33711</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>33712</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2342613</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2342614</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2342615</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2595925</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2595926</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2595927</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>26152</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>156450</spectrum_id>
    </spectrum>
  </spectra>
  <normal_concentrations>
  </normal_concentrations>
  <kegg_id>C01478</kegg_id>
  <foodb_id>FDB028842</foodb_id>
  <chemspider_id>229</chemspider_id>
  <pubchem_compound_id>234</pubchem_compound_id>
  <chebi_id>18231</chebi_id>
  <pdbe_id/>
  <drugbank_id/>
  <phenol_explorer_compound_id/>
  <knapsack_id/>
  <meta_cyc_id>ARSENATE</meta_cyc_id>
  <bigg_id/>
  <wikipedia_id>Arsenate</wikipedia_id>
  <metlin_id/>
  <synthesis_reference/>
  <general_references>
  </general_references>
  <protein_associations>
  </protein_associations>
</metabolite>
