<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:14:52 UTC</creation_date>
  <update_date>2015-07-21 06:43:45 UTC</update_date>
  <accession>FDB020217</accession>
  <name>Dowicide A</name>
  <description>Agricultural fungicide, disinfectant, food preservative, mould inhibitor for apples</description>
  <synonyms>
    <synonym>(1,1'-Biphenyl)-2-ol, sodium salt</synonym>
    <synonym>(1,1'-Biphenyl)-2-ol, sodium salt (1:1)</synonym>
    <synonym>(1,1'-Biphenyl)-2-ol, sodium salt, tetrahydrate</synonym>
    <synonym>(2-Biphenylyloxy)-sodium</synonym>
    <synonym>(2-biphenylyloxy)sodium</synonym>
    <synonym>[1,1'-Biphenyl]-2-ol, sodium salt</synonym>
    <synonym>2-Bi phenylol, Sodium Salt</synonym>
    <synonym>2-Biphenylol sodium salt</synonym>
    <synonym>2-Biphenylol, sodium salt</synonym>
    <synonym>2-Biphenylol, sodium salt, tetrahydrate</synonym>
    <synonym>2-Hydroxybiphenyl sodium salt</synonym>
    <synonym>2-Hydroxybiphenyl sodium salt tetrahydrate</synonym>
    <synonym>2-Hydroxydiphenyl sodium</synonym>
    <synonym>2-Hydroxydiphenyl sodium salt</synonym>
    <synonym>2-Hydroxydiphenyl, sodium salt</synonym>
    <synonym>2-phenylphenol sodium</synonym>
    <synonym>2-Phenylphenol sodium salt tetrahydrate</synonym>
    <synonym>Bactrol</synonym>
    <synonym>Biphenylol, sodium salt</synonym>
    <synonym>C12H9O.Na</synonym>
    <synonym>D.c.s</synonym>
    <synonym>D.c.s.</synonym>
    <synonym>Dorvicide a</synonym>
    <synonym>Dowicide A</synonym>
    <synonym>Dowicide a &amp; a flakes</synonym>
    <synonym>Dowicide a flakes</synonym>
    <synonym>Dowizid</synonym>
    <synonym>Dowizid a</synonym>
    <synonym>E232</synonym>
    <synonym>Hydroxydip henyl, sodium salt</synonym>
    <synonym>Hydroxydiphenyl, sodium salt</synonym>
    <synonym>Mil-du-rid</synonym>
    <synonym>Mystox wfa</synonym>
    <synonym>Natriphene</synonym>
    <synonym>O-phenyl phenol sodium salt</synonym>
    <synonym>O-phenylphenate sodium</synonym>
    <synonym>O-phenylphenate, sodium</synonym>
    <synonym>O-phenylphenol sodium</synonym>
    <synonym>O-phenylphenol sodium salt</synonym>
    <synonym>O-phenylphenol, na salt</synonym>
    <synonym>O-phenylphenol, sodium</synonym>
    <synonym>O-phenylphenol, sodium deriv</synonym>
    <synonym>O-phenylphenol, sodium salt</synonym>
    <synonym>Opp-na</synonym>
    <synonym>Opp-sodium</synonym>
    <synonym>Orphenol</synonym>
    <synonym>Phenol, o-phenyl-, sodium deriv</synonym>
    <synonym>Phenol, o-phenyl-, sodium deriv.</synonym>
    <synonym>Phenylphenol, sodium salt</synonym>
    <synonym>Preventol on &amp; on extra</synonym>
    <synonym>Preventol on extra</synonym>
    <synonym>Preventol-on</synonym>
    <synonym>Preventolon</synonym>
    <synonym>Sodium (1,1'-biphenyl)-2-olate</synonym>
    <synonym>Sodium 2-biphenylate</synonym>
    <synonym>Sodium 2-biphenylate tetrahydrate</synonym>
    <synonym>Sodium 2-biphenylolate</synonym>
    <synonym>Sodium 2-hydroxydiphenyl</synonym>
    <synonym>Sodium 2-phenylphenate</synonym>
    <synonym>Sodium 2-phenylphenoxide</synonym>
    <synonym>sodium biphenyl-2-olate</synonym>
    <synonym>Sodium o-phenylphenate</synonym>
    <synonym>Sodium o-phenylphenate tetrahydrate</synonym>
    <synonym>Sodium o-phenylphenol</synonym>
    <synonym>Sodium o-phenylphenolate</synonym>
    <synonym>Sodium o-phenylphenoxide</synonym>
    <synonym>Sodium o-phenylphenyolate</synonym>
    <synonym>Sodium orthophenylphenoxide</synonym>
    <synonym>Sodium-o-phenylphenate</synonym>
    <synonym>Sodium-o-phenylphenol</synonym>
    <synonym>Sodium, (2-biphenylyloxy)-</synonym>
    <synonym>SOPP</synonym>
    <synonym>Stopmold b</synonym>
  </synonyms>
  <chemical_formula>C12H9NaO</chemical_formula>
  <average_molecular_weight>192.189</average_molecular_weight>
  <monisotopic_moleculate_weight>192.055109585</monisotopic_moleculate_weight>
  <iupac_name>sodium 2-phenylbenzen-1-olate</iupac_name>
  <traditional_iupac>sodium o-phenylphenate</traditional_iupac>
  <cas_registry_number>132-27-4</cas_registry_number>
  <smiles>[Na+].[O-]C1=CC=CC=C1C1=CC=CC=C1</smiles>
  <inchi>InChI=1S/C12H10O.Na/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;/h1-9,13H;/q;+1/p-1</inchi>
  <inchikey>KSQXVLVXUFHGJQ-UHFFFAOYSA-M</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.</description>
    <direct_parent>Biphenyls and derivatives</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class>Biphenyls and derivatives</sub_class>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organic sodium salts</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
      <alternative_parent>Phenoxides</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Biphenyl</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic alkali metal salt</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organic salt</substituent>
      <substituent>Organic sodium salt</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Phenoxide</substituent>
    </substituents>
    <external_descriptors>
      <external_descriptor>organic molecular entity</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>3.80</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-3.06</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.67e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>3.32</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>9.69</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-5.6</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>sodium 2-phenylbenzen-1-olate</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>192.189</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>192.055109585</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>[Na+].[O-]C1=CC=CC=C1C1=CC=CC=C1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C12H9NaO</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C12H10O.Na/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;/h1-9,13H;/q;+1/p-1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>KSQXVLVXUFHGJQ-UHFFFAOYSA-M</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>23.06</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>63.73</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>18.42</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>0</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>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>298714</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>298715</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>298716</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>340549</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>340550</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>340551</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>14808</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB40464</hmdb_id>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id/>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
    <reference>#&lt;Reference:0x000055ce3246fc48&gt;</reference>
  </general_references>
  <foods>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
