<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:42:52 UTC</creation_date>
  <update_date>2026-08-24 03:38:07 UTC</update_date>
  <accession/>
  <common_name>2,3,5,6-Tetrachloro-p-terphenyl</common_name>
  <class>SmallMolecule</class>
  <description>2,3,5,6-Tetrachloro-p-terphenyl is an organic compound with the formula C7H5ClHgO2 and an average molecular weight of 357.16 g/mol. 2,3,5,6-Tetrachloro-p-terphenyl belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds.

The compound is associated with 11 recorded sources of release or presence. Within the category of food, food processing, and cookware, it is found in the preparation of malt, the preparation of wine or sparkling wine, food preservation, molasses and treatment of molasses, and fermentation processes for beer, among one other source. Additionally, it is linked to electrical and electronic equipment, specifically appearing in television systems, electrodes, auxiliary devices, hybrid capacitors, and conductors or conductive bodies characterised by the conductive materials.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>(4-carboxyphenyl)(chloro)mercury</synonym>
    <synonym>4-Chloromercuribenzoic acid</synonym>
  </synonyms>
  <chemical_formula>C7H5ClHgO2</chemical_formula>
  <average_molecular_weight>357.16</average_molecular_weight>
  <monisotopic_moleculate_weight>357.968432715</monisotopic_moleculate_weight>
  <iupac_name>mercury(1+) ion 6-carboxylatocyclohexa-2,3,5-trien-1-yl hydrochloride</iupac_name>
  <traditional_iupac>mercury(1+) ion 6-carboxylatocyclohexa-2,3,5-trien-1-yl hydrochloride</traditional_iupac>
  <cas_registry_number>61576-99-6</cas_registry_number>
  <smiles>Cl.[Hg+].[O-]C(=O)C1=CC=C=C[CH]1</smiles>
  <inchi>InChI=1S/C7H5O2.ClH.Hg/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);1H;/q;;+1/p-1</inchi>
  <inchikey>YFZOUMNUDGGHIW-UHFFFAOYSA-M</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class>Benzoic acids and derivatives</sub_class>
    <direct_parent>4-Mercuribenzoic acids</direct_parent>
    <alternate_parents>
      <alternative_parent>Benzoyl derivatives</alternative_parent>
      <alternative_parent>Carboxylic acids</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Metal aryls</alternative_parent>
      <alternative_parent>Monocarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organic transition metal salts</alternative_parent>
      <alternative_parent>Organomercurial compounds</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>4-mercuribenzoic acid</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Benzoyl</substituent>
      <substituent>Carboxylic acid</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Metal aryl</substituent>
      <substituent>Monocarboxylic acid or derivatives</substituent>
      <substituent>Organic metal salt</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organic salt</substituent>
      <substituent>Organic transition metal moeity</substituent>
      <substituent>Organic transition metal salt</substituent>
      <substituent>Organomercurial-compound</substituent>
      <substituent>Organometallic compound</substituent>
      <substituent>Organooxygen compound</substituent>
    </substituents>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>chlorine molecular entity</descriptor>
      <descriptor>mercuribenzoic acid</descriptor>
    </descriptors>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.46</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-0.54</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>9.34e+01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>0.94</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>4.21</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>mercury(1+) ion 6-carboxylatocyclohexa-2,3,5-trien-1-yl hydrochloride</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>357.16</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>357.968432715</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>Cl.[Hg+].[O-]C(=O)C1=CC=C=C[CH]1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C7H5ClHgO2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C7H5O2.ClH.Hg/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);1H;/q;;+1/p-1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>YFZOUMNUDGGHIW-UHFFFAOYSA-M</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>40.13</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>45.15</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>11.04</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>1</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>-1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formal_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
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  <use_source/>
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  <symptoms/>
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  <hmdb_id/>
  <pubchem_compound_id>1730</pubchem_compound_id>
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</compound>
