<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:09:31 UTC</creation_date>
  <update_date>2025-11-18 23:25:23 UTC</update_date>
  <accession>FDB011218</accession>
  <name>Roxarsone</name>
  <description>It is used to control enteric infections in chicken and to improve growth and feed efficiency. FDA approved additive for chicken, turkey and swine feeds.</description>
  <synonyms>
    <synonym>(4-Hydroxy-3-nitrobenzene)arsonic acid</synonym>
    <synonym>(4-Hydroxy-3-nitrophenyl)-arsonic acid</synonym>
    <synonym>2-Nitro-1-hydroxybenzene-4-arsonate</synonym>
    <synonym>2-Nitro-1-hydroxybenzene-4-arsonic acid</synonym>
    <synonym>2-Nitrophenol-4-arsonic acid</synonym>
    <synonym>3-Nitro</synonym>
    <synonym>3-Nitro-10</synonym>
    <synonym>3-Nitro-20</synonym>
    <synonym>3-Nitro-4-hydroxybenzenearsonate</synonym>
    <synonym>3-Nitro-4-hydroxybenzenearsonic acid</synonym>
    <synonym>3-Nitro-4-hydroxyphenylarsonate</synonym>
    <synonym>3-Nitro-4-hydroxyphenylarsonic acid</synonym>
    <synonym>3-Nitro-50</synonym>
    <synonym>3-Nitro-80</synonym>
    <synonym>3N4hpa</synonym>
    <synonym>4-HYDROXY-3-NITRO-BENZENEARSONIC ACID</synonym>
    <synonym>4-Hydroxy-3-nitrobenzenearsonate</synonym>
    <synonym>4-Hydroxy-3-nitrobenzenearsonic acid</synonym>
    <synonym>4-hydroxy-3-nitrophenyl arsonic acid</synonym>
    <synonym>4-Hydroxy-3-nitrophenylarsonate</synonym>
    <synonym>4-Hydroxy-3-nitrophenylarsonic acid</synonym>
    <synonym>Aklomix-3</synonym>
    <synonym>Arsonic acid, (4-hydroxy-3-nitrophenyl)-</synonym>
    <synonym>Arsonic acid, As-(4-hydroxy-3-nitrophenyl)-</synonym>
    <synonym>As-(4-hydroxy-3-nitrophenyl)-arsonic acid</synonym>
    <synonym>Benzenearsonic acid, 4-hydroxy-3-nitro-</synonym>
    <synonym>C6H6AsNO6</synonym>
    <synonym>Nitro acid 100 per cent</synonym>
    <synonym>Nitrophenolarsonic acid</synonym>
    <synonym>Nitrophenoloarsonic acid</synonym>
    <synonym>NSC 2101</synonym>
    <synonym>NSC-2101</synonym>
    <synonym>Ren o-sal</synonym>
    <synonym>Ren-O-sal</synonym>
    <synonym>Ristat</synonym>
    <synonym>Roxarson</synonym>
    <synonym>Roxarsone</synonym>
    <synonym>Roxarsone (usp/inn)</synonym>
    <synonym>Roxarsone [usan:inn:ban]</synonym>
    <synonym>Roxarsone, BAN, INN, USAN</synonym>
    <synonym>Roxarsone(usan)</synonym>
    <synonym>Roxarsonum</synonym>
  </synonyms>
  <chemical_formula>C6H6AsNO6</chemical_formula>
  <average_molecular_weight>263.0365</average_molecular_weight>
  <monisotopic_moleculate_weight>262.941108346</monisotopic_moleculate_weight>
  <iupac_name>(4-hydroxy-3-nitrophenyl)arsonic acid</iupac_name>
  <traditional_iupac>3-nitro</traditional_iupac>
  <cas_registry_number>121-19-7</cas_registry_number>
  <smiles>OC1=C(C=C(C=C1)[As](O)(O)=O)N(=O)=O</smiles>
  <inchi>InChI=1S/C6H6AsNO6/c9-6-2-1-4(7(10,11)12)3-5(6)8(13)14/h1-3,9H,(H2,10,11,12)</inchi>
  <inchikey>XMVJITFPVVRMHC-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as nitrophenols. Nitrophenols are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.</description>
    <direct_parent>Nitrophenols</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Phenols</class>
    <sub_class>Nitrophenols</sub_class>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>1-hydroxy-2-unsubstituted benzenoids</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Nitroaromatic compounds</alternative_parent>
      <alternative_parent>Nitrobenzenes</alternative_parent>
      <alternative_parent>Organic metalloid salts</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organic oxoazanium compounds</alternative_parent>
      <alternative_parent>Organonitrogen compounds</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Oxygen-containing organoarsenic compounds</alternative_parent>
      <alternative_parent>Pentaorganoarsanes</alternative_parent>
      <alternative_parent>Propargyl-type 1,3-dipolar organic compounds</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>1-hydroxy-2-unsubstituted benzenoid</substituent>
      <substituent>Allyl-type 1,3-dipolar organic compound</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>C-nitro compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Monocyclic benzene moiety</substituent>
      <substituent>Nitroaromatic compound</substituent>
      <substituent>Nitrobenzene</substituent>
      <substituent>Nitrophenol</substituent>
      <substituent>Organic 1,3-dipolar compound</substituent>
      <substituent>Organic metalloid salt</substituent>
      <substituent>Organic nitro compound</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxoazanium</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organic salt</substituent>
      <substituent>Organoarsenic compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Oxygen-containing organoarsenic compound</substituent>
      <substituent>Pentaorganoarsane</substituent>
      <substituent>Propargyl-type 1,3-dipolar organic compound</substituent>
    </substituents>
    <external_descriptors>
      <external_descriptor>C-nitro compound</external_descriptor>
      <external_descriptor>organoarsonic acid</external_descriptor>
      <external_descriptor>phenols</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.17</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.83</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>3.86e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>Mp 300°</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>0.6</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>3.43</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-6.8</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>(4-hydroxy-3-nitrophenyl)arsonic acid</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>263.0365</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>262.941108346</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>OC1=C(C=C(C=C1)[As](O)(O)=O)N(=O)=O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C6H6AsNO6</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C6H6AsNO6/c9-6-2-1-4(7(10,11)12)3-5(6)8(13)14/h1-3,9H,(H2,10,11,12)</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>XMVJITFPVVRMHC-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>123.58</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>41.35</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>18.08</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>6</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>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>11543</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>43141</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>162042</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>2188</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>2880</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>118618</spectrum_id>
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      <spectrum_id>118621</spectrum_id>
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    <spectrum>
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      <spectrum_id>118622</spectrum_id>
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      <spectrum_id>118624</spectrum_id>
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      <type>Specdb::NmrOneD</type>
      <spectrum_id>118625</spectrum_id>
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    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>118626</spectrum_id>
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      <type>Specdb::NmrOneD</type>
      <spectrum_id>118627</spectrum_id>
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      <spectrum_id>118628</spectrum_id>
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      <spectrum_id>118629</spectrum_id>
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      <type>Specdb::NmrOneD</type>
      <spectrum_id>118630</spectrum_id>
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      <spectrum_id>118631</spectrum_id>
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      <spectrum_id>118633</spectrum_id>
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    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>118634</spectrum_id>
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    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>118635</spectrum_id>
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      <type>Specdb::NmrOneD</type>
      <spectrum_id>118636</spectrum_id>
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      <spectrum_id>118637</spectrum_id>
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      <type>Specdb::MsMs</type>
      <spectrum_id>56625</spectrum_id>
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      <spectrum_id>56626</spectrum_id>
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      <spectrum_id>56627</spectrum_id>
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      <spectrum_id>112086</spectrum_id>
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      <spectrum_id>112087</spectrum_id>
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      <spectrum_id>2236211</spectrum_id>
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      <type>Specdb::MsMs</type>
      <spectrum_id>2237186</spectrum_id>
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      <spectrum_id>2238278</spectrum_id>
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      <spectrum_id>2239284</spectrum_id>
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      <spectrum_id>2242518</spectrum_id>
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      <spectrum_id>2244594</spectrum_id>
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      <spectrum_id>2314409</spectrum_id>
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      <spectrum_id>2314410</spectrum_id>
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      <spectrum_id>2314411</spectrum_id>
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      <spectrum_id>2621378</spectrum_id>
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      <spectrum_id>2621379</spectrum_id>
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    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2621380</spectrum_id>
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  </spectra>
  <hmdb_id>HMDB33205</hmdb_id>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id>35817</chebi_id>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
    <reference>#&lt;Reference:0x000055ce32354318&gt;</reference>
  </general_references>
  <foods>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
