<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:08:17 UTC</creation_date>
  <update_date>2025-11-18 23:14:13 UTC</update_date>
  <accession>FDB008850</accession>
  <name>Clofenotane</name>
  <description>Insecticide. Major component of commercial DDT (other names *Gespan*, *Gesarol*, *Geverol*, *Chlorophenotane*). Use banned or discouraged in many countries</description>
  <synonyms>
    <synonym>1-Chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene</synonym>
    <synonym>1,1-Bis-(p-chlorophenyl)-2,2,2-trichloroethane</synonym>
    <synonym>1,1-Bis(4-chlorophenyl)-2,2,2-trichloroethane</synonym>
    <synonym>1,1-bis(p-Chlorophenyl)-2,2,2-trichIoroethane</synonym>
    <synonym>1,1,1-trichloro-2-2-bis(4-chlorophenyl)ethane</synonym>
    <synonym>1,1,1-Trichloro-2,2-bis-(4'-chlorophenyl)ethane</synonym>
    <synonym>1,1,1-Trichloro-2,2-bis(4-chlorophenyl)-ethane</synonym>
    <synonym>1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane</synonym>
    <synonym>1,1,1-Trichloro-2,2-bis(4,4'-dichlorodiphenyl)ethane</synonym>
    <synonym>1,1,1-Trichloro-2,2-bis(P-chlorophenyl)-ethane</synonym>
    <synonym>1,1,1-Trichloro-2,2-bis(p-chlorophenyl)ethane</synonym>
    <synonym>1,1,1-Trichloro-2,2-di(4-chlorophenyl)-ethane</synonym>
    <synonym>1,1,1-Trichlorobis(chlorophenyl)ethane</synonym>
    <synonym>1,1'-(2,2,2-trichloroethane-1,1-diyl)bis(4-chlorobenzene)</synonym>
    <synonym>1,1'-(2,2,2-Trichloroethylidene)bis(4-chloro)-benzene</synonym>
    <synonym>1,1'-(2,2,2-Trichloroethylidene)bis(4-chlorobenzene), 9CI</synonym>
    <synonym>1,1'-(2,2,2-Trichloroethylidene)bis[4-chlorobenzene]</synonym>
    <synonym>2,2-Bis(p-chlorophenyl)-1,1,1-trichloroethane</synonym>
    <synonym>2,2,2-Trichloro-1,1-bis(4-chlorophenyl)ethane</synonym>
    <synonym>2,2,2-Trichloro-1,1-bis(P-chlorophenyl)-ethane</synonym>
    <synonym>2,2,2-trichlorobis(4-chlorophenyl)ethane</synonym>
    <synonym>4,4'-DDT</synonym>
    <synonym>a,a-Bis(P-chlorophenyl)-b,b,b-trichlorethane</synonym>
    <synonym>alpha,alpha-Bis(P-chlorophenyl)-beta,beta,beta-trichlorethane</synonym>
    <synonym>Benzene, 1,1'-(2,2,2-trichloroethylidene)bis(4-chloro)-</synonym>
    <synonym>Bis(p-chlorophenyl)-2,2,2-trichloroethane</synonym>
    <synonym>Chlofenotan</synonym>
    <synonym>Chlorophenothane</synonym>
    <synonym>Chlorphenotane</synonym>
    <synonym>DDT</synonym>
    <synonym>Dichlorodiphenyltrichloroethane</synonym>
    <synonym>Dicophane, BAN</synonym>
    <synonym>Diphenyltrichloroethane</synonym>
    <synonym>Ethane, 1,1,1-trichloro-2,2-bis(4-chlorophenyl)-</synonym>
    <synonym>Ethane, 1,1,1-Trichloro-2,2-bis(p-chlorophenyl)-</synonym>
    <synonym>Ethane, 2,2,2-trichloro-1,1-bis(p-chlorophenyl)-</synonym>
    <synonym>P,P'-ddt</synonym>
    <synonym>p,p'-DDT, BSI</synonym>
    <synonym>P,P'-dichlorodiphenyltrichloroethane</synonym>
    <synonym>Zeidane</synonym>
    <synonym>Zerdane</synonym>
    <synonym>Zithiol</synonym>
    <synonym>α,α-bis(P-chlorophenyl)-β,β,β-trichlorethane</synonym>
  </synonyms>
  <chemical_formula>C14H9Cl5</chemical_formula>
  <average_molecular_weight>354.486</average_molecular_weight>
  <monisotopic_moleculate_weight>351.914688823</monisotopic_moleculate_weight>
  <iupac_name>1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene</iupac_name>
  <traditional_iupac>detox</traditional_iupac>
  <cas_registry_number>50-29-3</cas_registry_number>
  <smiles>ClC1=CC=C(C=C1)C(C1=CC=C(Cl)C=C1)C(Cl)(Cl)Cl</smiles>
  <inchi>InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H</inchi>
  <inchikey>YVGGHNCTFXOJCH-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.</description>
    <direct_parent>Diphenylmethanes</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class>Diphenylmethanes</sub_class>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Alkyl chlorides</alternative_parent>
      <alternative_parent>Aryl chlorides</alternative_parent>
      <alternative_parent>Chlorobenzenes</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organochlorides</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Alkyl chloride</substituent>
      <substituent>Alkyl halide</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Aryl chloride</substituent>
      <substituent>Aryl halide</substituent>
      <substituent>Chlorobenzene</substituent>
      <substituent>Diphenylmethane</substituent>
      <substituent>Halobenzene</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organochloride</substituent>
      <substituent>Organohalogen compound</substituent>
    </substituents>
    <external_descriptors>
      <external_descriptor>Organochlorine insecticides</external_descriptor>
      <external_descriptor>Organochlorine pesticides</external_descriptor>
      <external_descriptor>an insecticide</external_descriptor>
      <external_descriptor>benzenoid aromatic compound</external_descriptor>
      <external_descriptor>chlorophenylethane</external_descriptor>
      <external_descriptor>monochlorobenzenes</external_descriptor>
      <external_descriptor>organochlorine insecticide</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>6.29</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-8.00</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>3.52e-06 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>Mp 108.5-109°</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>6.46</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>354.486</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>351.914688823</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>ClC1=CC=C(C=C1)C(C1=CC=C(Cl)C=C1)C(Cl)(Cl)Cl</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C14H9Cl5</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>YVGGHNCTFXOJCH-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>85.32</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>32.28</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>0</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::NmrOneD</type>
      <spectrum_id>2405</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>3096</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::EiMs</type>
      <spectrum_id>1032</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>17106</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>26914</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>27329</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>27469</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>31696</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>101067</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>101068</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>101069</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>101070</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>173809</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>45228</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>45229</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>45230</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>166869</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>166870</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>166871</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2834973</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2834974</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2834975</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2870900</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2870901</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2870902</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB32127</hmdb_id>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id>16130</chebi_id>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
    <reference>#&lt;Reference:0x000055ce32327070&gt;</reference>
  </general_references>
  <foods>
    <food>
      <name>Milk (Cow)</name>
      <food_type>Type 2</food_type>
      <category>specific</category>
      <name_scientific></name_scientific>
      <ncbi_taxonomy_id/>
      <average_value>0.0226</average_value>
      <max_value>0.0226</max_value>
      <min_value>0.0226</min_value>
      <unit>uM</unit>
    </food>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
