<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-22 04:32:16 UTC</creation_date>
  <update_date>2026-05-14 19:31:37 UTC</update_date>
  <accession/>
  <common_name>2,4-Dichlorobenzyl alcohol</common_name>
  <class>SmallMolecule</class>
  <description>2,4-Dichlorobenzyl alcohol is an organic compound with the formula C7H6Cl2O and an average molecular weight of 177.02 g/mol. 2,4-Dichlorobenzyl alcohol belongs to the halobenzenes, a subclass of benzene and substituted derivatives within the organic compounds. In industrial applications, the compound serves as a biocide, a preservative, and a pharmaceutical agent.

The compound is identified in seven recorded sources across various sectors. Within healthcare, pharmaceuticals, and veterinary products, it is used in throat preparations. Its presence is noted in food and food processing and cookware, specifically in the processing of meats and fermentation processes for beer. In the category of electrical and electronic equipment, it is found in electrically stimulated smoking devices. Additionally, it is found in household cleaning and consumer products, including soap detergents, bleaching agents, and non electric simulated smoking devices. The recorded exposure route for this compound is oral.

Biologically, 2,4-Dichlorobenzyl alcohol interacts with 14 recorded protein targets. It acts as an antagonist of the sodium channel protein type 1 subunit alpha (SCN1A), sodium channel protein type 4 subunit alpha (SCN4A), sodium channel protein type 7 subunit alpha (SCN7A), and the sodium channel regulatory subunit beta-2 (SCN2B), along with 10 other proteins.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>(2,4-dichlorophenyl)methanol</synonym>
  </synonyms>
  <chemical_formula>C7H6Cl2O</chemical_formula>
  <average_molecular_weight>177.02</average_molecular_weight>
  <monisotopic_moleculate_weight>175.9795702</monisotopic_moleculate_weight>
  <iupac_name>(2,4-dichlorophenyl)methanol</iupac_name>
  <traditional_iupac>2,4-dichlorobenzyl alcohol</traditional_iupac>
  <cas_registry_number>1777-82-8</cas_registry_number>
  <smiles>OCC1=C(Cl)C=C(Cl)C=C1</smiles>
  <inchi>InChI=1S/C7H6Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2</inchi>
  <inchikey>DBHODFSFBXJZNY-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class>Halobenzenes</sub_class>
    <direct_parent>Dichlorobenzenes</direct_parent>
    <alternate_parents>
      <alternative_parent>Aromatic alcohols</alternative_parent>
      <alternative_parent>Aryl chlorides</alternative_parent>
      <alternative_parent>Benzyl alcohols</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organochlorides</alternative_parent>
      <alternative_parent>Primary alcohols</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>1,3-dichlorobenzene</substituent>
      <substituent>Alcohol</substituent>
      <substituent>Aromatic alcohol</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Aryl chloride</substituent>
      <substituent>Aryl halide</substituent>
      <substituent>Benzyl alcohol</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organochloride</substituent>
      <substituent>Organohalogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Primary alcohol</substituent>
    </substituents>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>benzyl alcohols</descriptor>
      <descriptor>dichlorobenzene</descriptor>
    </descriptors>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways>
    <pathway>
      <name>Dichlorobenzyl alcohol Drug Metabolism Action Pathway</name>
      <smpdb_id>SMP0144963</smpdb_id>
      <kegg_map_id/>
    </pathway>
  </pathways>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>2.41</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>2.51</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.11</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.38e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>2.41</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>14.68</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-2.9</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>(2,4-dichlorophenyl)methanol</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>177.02</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>175.9795702</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>OCC1=C(Cl)C=C(Cl)C=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C7H6Cl2O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C7H6Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>DBHODFSFBXJZNY-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>20.23</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>42.48</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>16.26</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>1</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/>
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  <metabolism/>
  <toxicity/>
  <lethaldose/>
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  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f3bf316d718&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB13269</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>15684</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>14918</chemspider_id>
  <kegg_id/>
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