<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 03:30:33 UTC</creation_date>
  <update_date>2026-08-23 05:45:01 UTC</update_date>
  <accession/>
  <common_name>Hexane, 1,6-dichloro-</common_name>
  <class>SmallMolecule</class>
  <description>Hexane, 1,6-dichloro- is an organic compound with the chemical formula C6H12Cl2 and an average molecular weight of 155.06 g/mol. Hexane, 1,6-dichloro- belongs to the organochlorides, a class of organohalogen compounds within the organic compounds.

This substance has been identified in or released from eight recorded sources. Within the category of electrical and electronic equipment, it is associated with antennas, radio transmission systems, and the manufacture of fixed capacitors. In the context of food, cookware, and food processing, it is found in the treatment of hops, the processing of meats, and fermentation processes for beer. Additionally, it has been recorded in soap detergents among household cleaning and consumer products, as well as in drinking water and water supply systems. The recorded route of exposure for this compound is oral.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>1,6-Dichlorohexane</synonym>
    <synonym>1,6-dichlorohexane</synonym>
  </synonyms>
  <chemical_formula>C6H12Cl2</chemical_formula>
  <average_molecular_weight>155.06</average_molecular_weight>
  <monisotopic_moleculate_weight>154.0316058</monisotopic_moleculate_weight>
  <iupac_name>1,6-dichlorohexane</iupac_name>
  <traditional_iupac>hexane, 1,6-dichloro-</traditional_iupac>
  <cas_registry_number>2163-00-0</cas_registry_number>
  <smiles>ClCCCCCCCl</smiles>
  <inchi>InChI=1S/C6H12Cl2/c7-5-3-1-2-4-6-8/h1-6H2</inchi>
  <inchikey>OVISMSJCKCDOPU-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organohalogen compounds</super_class>
    <class>Organochlorides</class>
    <sub_class/>
    <direct_parent>Organochlorides</direct_parent>
    <alternate_parents>
      <alternative_parent>Alkyl chlorides</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alkyl chloride</substituent>
      <substituent>Alkyl halide</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organochloride</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <descriptors/>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>2.8</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>3.60</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-3.64</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>3.52e-02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>2.97</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>1,6-dichlorohexane</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>155.06</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>154.0316058</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>ClCCCCCCCl</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C6H12Cl2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C6H12Cl2/c7-5-3-1-2-4-6-8/h1-6H2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>OVISMSJCKCDOPU-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>39.37</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>16.69</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>5</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>
  </predicted_properties>
  <route_of_exposure/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f72248b6918&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>16551</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>15691</chemspider_id>
  <kegg_id/>
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  <chebi_id/>
  <biocyc_id/>
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  <wikipidia/>
  <general_references/>
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</compound>
