<?xml version="1.0" encoding="UTF-8"?>
<metabolite>
  <version>1.0</version>
  <creation_date>2016-10-03 18:35:08 UTC</creation_date>
  <update_date>2020-04-22 15:49:20 UTC</update_date>
  <accession>BMDB0012258</accession>
  <secondary_accessions>
    <accession>BMDB12258</accession>
  </secondary_accessions>
  <name>Methylarsonate</name>
  <description/>
  <synonyms>
    <synonym>MAA</synonym>
    <synonym>MeAsO(OH)2</synonym>
    <synonym>Methanearsonic acid</synonym>
    <synonym>Monomethylarsonic acid</synonym>
    <synonym>Methylarsonic acid</synonym>
    <synonym>Methanearsonate</synonym>
    <synonym>Monomethylarsonate</synonym>
    <synonym>Dsma (jmaf)</synonym>
    <synonym>Kyselina methylarsonova</synonym>
    <synonym>Methyl arsonic acid</synonym>
    <synonym>Methylarsenic acid</synonym>
    <synonym>Methylarsinic acid</synonym>
    <synonym>Monomethylarsinic acid</synonym>
    <synonym>Disodium methanearsonate</synonym>
    <synonym>Monomethylarsonic acid, ammonium, iron (3+) salt</synonym>
    <synonym>Monomethylarsonic acid, dimercury (1+) salt</synonym>
    <synonym>Monomethylarsonic acid, disodium salt</synonym>
    <synonym>Monomethylarsonic acid, dipotassium salt</synonym>
    <synonym>Monomethylarsonic acid, iron (2+) salt (3:2)</synonym>
    <synonym>Monomethylarsonic acid, monoammonium salt</synonym>
    <synonym>Monomethylarsonic acid, monosodium salt</synonym>
    <synonym>Monomethylarsonic acid, zinc salt</synonym>
    <synonym>Methylarsonous acid</synonym>
    <synonym>Monomethylarsonic acid, iron salt</synonym>
    <synonym>Monomethylarsonic acid, monocalcium salt</synonym>
    <synonym>MSMA</synonym>
    <synonym>Monomethylarsonic acid, calcium salt (2:1)</synonym>
    <synonym>Monosodium methanearsonate</synonym>
    <synonym>Sodium methanearsonate</synonym>
  </synonyms>
  <chemical_formula>CH5AsO3</chemical_formula>
  <average_molecular_weight>139.9702</average_molecular_weight>
  <monisotopic_moleculate_weight>139.945465443</monisotopic_moleculate_weight>
  <iupac_name>methylarsonic acid</iupac_name>
  <traditional_iupac>monomethylarsonic acid</traditional_iupac>
  <cas_registry_number>124-58-3</cas_registry_number>
  <smiles>C[As](O)(O)=O</smiles>
  <inchi>InChI=1S/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)</inchi>
  <inchikey>QYPPRTNMGCREIM-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as pentaorganoarsanes. These are organoarsenic compounds containing an arsenic compound that is pentasubstituted by only organic groups.</description>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organometallic compounds</super_class>
    <class>Organometalloid compounds</class>
    <sub_class>Organoarsenic compounds</sub_class>
    <direct_parent>Pentaorganoarsanes</direct_parent>
    <alternative_parents>
      <alternative_parent>Alkylarsine oxides</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic metalloid salts</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alkylarsine oxide</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic metalloid salt</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organic salt</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Oxygen-containing organoarsenic compound</substituent>
      <substituent>Pentaorganoarsane</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <external_descriptors>
      <external_descriptor>Arsenical herbicides</external_descriptor>
      <external_descriptor>arsonic acids</external_descriptor>
      <external_descriptor>one-carbon compound</external_descriptor>
      <external_descriptor>organoarsonic acid</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <experimental_properties>
    <state>Solid</state>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-1.05</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>0.61</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>-0.91</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>4.2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>methylarsonic acid</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>139.9702</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>139.945465443</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>C[As](O)(O)=O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>CH5AsO3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>QYPPRTNMGCREIM-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>57.53</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>11.9</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>8.14</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>2</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::MsIr</type>
      <spectrum_id>2738</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>2739</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>2740</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>75339</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>75340</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>75341</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>134967</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>134968</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>134969</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2769350</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2769351</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2769352</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2912924</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2912925</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2912926</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>12436</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>167634</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>96738</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>96739</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>96740</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>96741</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>96742</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>96743</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>96744</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>96745</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>96746</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>96747</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>96748</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>96749</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>96750</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>96751</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>96752</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>96753</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>96754</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>96755</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>96756</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>96757</spectrum_id>
    </spectrum>
  </spectra>
  <normal_concentrations>
  </normal_concentrations>
  <foodb_id>FDB028897</foodb_id>
  <chemspider_id>8604</chemspider_id>
  <pdbe_id/>
  <kegg_id>C07294</kegg_id>
  <chebi_id>29852</chebi_id>
  <pubchem_compound_id>8948</pubchem_compound_id>
  <meta_cyc_id>METHYLARSONATE</meta_cyc_id>
  <drugbank_id/>
  <phenol_explorer_compound_id/>
  <knapsack_id/>
  <bigg_id/>
  <wikipedia_id>Methylarsonic acid</wikipedia_id>
  <metlin_id/>
  <synthesis_reference/>
  <general_references>
  </general_references>
  <protein_associations>
  </protein_associations>
</metabolite>
