<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:09:19 UTC</creation_date>
  <update_date>2018-05-28 22:25:11 UTC</update_date>
  <accession>FDB010833</accession>
  <name>3,3',4,4'-Tetrachloroazobenzene</name>
  <description>Environmental pollutant arising from the soil degradation of &lt;ht&gt;DXZ32-P&lt;/ht&gt; and related herbicides.</description>
  <synonyms>
    <synonym>3,3',4,4'-Tetrachloro-azobenzene</synonym>
    <synonym>3,4,3',4'-tetrachloroazobenzene</synonym>
    <synonym>3,4,3',4'-tetrachloroazobenzene, (Z)-isomer</synonym>
    <synonym>Azobenzene, 3,3',4,4'-tetrachloro-</synonym>
    <synonym>Bis(3,4-dichlorophenyl)-(Z)-diazene</synonym>
    <synonym>Bis(3,4-dichlorophenyl)-diazene</synonym>
    <synonym>Bis(3,4-dichlorophenyl)diazene</synonym>
    <synonym>Bis(3,4-dichlorophenyl)diazene, 9CI</synonym>
    <synonym>Diazene, bis(3,4-dichlorophenyl)-</synonym>
    <synonym>Diazene, bis(3,4-dichlorophenyl)- (9CI)</synonym>
    <synonym>Diazene, bis(3,4-dichlorophenyl)-, (Z)-</synonym>
    <synonym>TCAB</synonym>
  </synonyms>
  <chemical_formula>C12H6Cl4N2</chemical_formula>
  <average_molecular_weight>320.001</average_molecular_weight>
  <monisotopic_moleculate_weight>317.92850903</monisotopic_moleculate_weight>
  <iupac_name>(E)-bis(3,4-dichlorophenyl)diazene</iupac_name>
  <traditional_iupac>(E)-bis(3,4-dichlorophenyl)diazene</traditional_iupac>
  <cas_registry_number>14047-09-7</cas_registry_number>
  <smiles>ClC1=C(Cl)C=C(C=C1)\N=N\C1=CC(Cl)=C(Cl)C=C1</smiles>
  <inchi>InChI=1S/C12H6Cl4N2/c13-9-3-1-7(5-11(9)15)17-18-8-2-4-10(14)12(16)6-8/h1-6H/b18-17+</inchi>
  <inchikey>SOBGIMQKWDUEPY-ISLYRVAYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring.</description>
    <direct_parent>Azobenzenes</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organoheterocyclic compounds</super_class>
    <class>Azobenzenes</class>
    <sub_class/>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Aryl chlorides</alternative_parent>
      <alternative_parent>Azo compounds</alternative_parent>
      <alternative_parent>Dichlorobenzenes</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organochlorides</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Propargyl-type 1,3-dipolar organic compounds</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>1,2-dichlorobenzene</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Aryl chloride</substituent>
      <substituent>Aryl halide</substituent>
      <substituent>Azo compound</substituent>
      <substituent>Azobenzene</substituent>
      <substituent>Benzenoid</substituent>
      <substituent>Chlorobenzene</substituent>
      <substituent>Halobenzene</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Monocyclic benzene moiety</substituent>
      <substituent>Organic 1,3-dipolar compound</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organochloride</substituent>
      <substituent>Organohalogen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Propargyl-type 1,3-dipolar organic compound</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>6.17</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-6.07</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.72e-04 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>6.8</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-0.43</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>(E)-bis(3,4-dichlorophenyl)diazene</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>320.001</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>317.92850903</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>ClC1=C(Cl)C=C(C=C1)\N=N\C1=CC(Cl)=C(Cl)C=C1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C12H6Cl4N2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C12H6Cl4N2/c13-9-3-1-7(5-11(9)15)17-18-8-2-4-10(14)12(16)6-8/h1-6H/b18-17+</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>SOBGIMQKWDUEPY-ISLYRVAYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>24.72</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>79.6</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>29.51</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>2</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::CMs</type>
      <spectrum_id>16433</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>161299</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>69456</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>69457</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>69458</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>127746</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>127747</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>127748</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2386787</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2386788</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2386789</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2579187</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2579188</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2579189</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB32856</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:0x000055ce32b83250&gt;</reference>
  </general_references>
  <foods>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
