<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-22 06:00:41 UTC</creation_date>
  <update_date>2026-08-25 16:22:12 UTC</update_date>
  <accession/>
  <common_name>Haloprogin</common_name>
  <class>SmallMolecule</class>
  <description>Haloprogin is an organic compound with the chemical formula C9H4Cl3IO and an average molecular weight of 361.39 g/mol. Haloprogin belongs to the phenol ethers, a class of benzenoids within the organic compounds.

This substance has been identified in ten recorded sources. Within the category of electrical and electronic equipment, it is found in electrodes, hybrid capacitors, electrically stimulated smoking devices, and conductors or conductive bodies characterised by the conductive materials. In the context of household cleaning and consumer products, it is associated with soap detergents, bleaching agents, tobacco smoke filters, and perfumes within detergents and soaps. Furthermore, haloprogin is found in food preservation for food, food processing and cookware, as well as in antibiotics within healthcare, pharmaceuticals and veterinary products. Recorded routes of exposure for this compound include oral and inhalation.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C9H4Cl3IO</chemical_formula>
  <average_molecular_weight>361.391</average_molecular_weight>
  <monisotopic_moleculate_weight>359.837241291</monisotopic_moleculate_weight>
  <iupac_name>1,2,4-trichloro-5-[(3-iodoprop-2-yn-1-yl)oxy]benzene</iupac_name>
  <traditional_iupac>haloprogin</traditional_iupac>
  <cas_registry_number>777-11-7</cas_registry_number>
  <smiles>ClC1=CC(Cl)=C(Cl)C=C1OCC#CI</smiles>
  <inchi>InChI=1S/C9H4Cl3IO/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5H,3H2</inchi>
  <inchikey>CTETYYAZBPJBHE-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Phenol ethers</class>
    <sub_class/>
    <direct_parent>Phenol ethers</direct_parent>
    <alternate_parents>
      <alternative_parent>Alkyl aryl ethers</alternative_parent>
      <alternative_parent>Aryl chlorides</alternative_parent>
      <alternative_parent>Chlorobenzenes</alternative_parent>
      <alternative_parent>Haloacetylenes and derivatives</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organochlorides</alternative_parent>
      <alternative_parent>Organoiodides</alternative_parent>
      <alternative_parent>Phenoxy compounds</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Alkyl aryl ether</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Aryl chloride</substituent>
      <substituent>Aryl halide</substituent>
      <substituent>Chlorobenzene</substituent>
      <substituent>Ether</substituent>
      <substituent>Haloacetylene or derivatives</substituent>
      <substituent>Halobenzene</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Monocyclic benzene moiety</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organochloride</substituent>
      <substituent>Organohalogen compound</substituent>
      <substituent>Organoiodide</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Phenol ether</substituent>
      <substituent>Phenoxy compound</substituent>
    </substituents>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <descriptors/>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways>
    <pathway>
      <name>Haloprogin Drug Metabolism Action Pathway</name>
      <smpdb_id>SMP0143232</smpdb_id>
      <kegg_map_id/>
    </pathway>
  </pathways>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>4.85</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>4.69</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-4.78</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>6.01e-03 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>4.85</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>1,2,4-trichloro-5-[(3-iodoprop-2-yn-1-yl)oxy]benzene</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>361.391</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>359.837241291</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>ClC1=CC(Cl)=C(Cl)C=C1OCC#CI</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C9H4Cl3IO</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C9H4Cl3IO/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5H,3H2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>CTETYYAZBPJBHE-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>9.23</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>66.88</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>26.82</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>1</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:0x00007f3bb0167270&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB00793</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>3561</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>3440</chemspider_id>
  <kegg_id/>
  <uniprot_id/>
  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
  <ctd_id/>
  <stitch_id/>
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  <pdb_id/>
  <wikipidia/>
  <general_references/>
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</compound>
