<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:36:59 UTC</creation_date>
  <update_date>2026-08-18 23:59:06 UTC</update_date>
  <accession/>
  <common_name>Penconazole</common_name>
  <class>SmallMolecule</class>
  <description>Penconazole is an organic compound with the chemical formula C13H15Cl2N3 and an average molecular weight of 284.18 g/mol. Penconazole belongs to the halobenzenes, a subclass of benzene and substituted derivatives within the organic compounds. Industrially, the compound is utilized as a pesticide (PMC11053673).

The substance has been identified in 35 recorded sources across multiple sectors. Within the realm of agriculture and land management, it is found in pesticides. It is present in drinking water and water supply systems. In the building and construction sector, it is associated with tents or canopies, fencing, floors, ladders, stairs and ramps. It is found in household items such as watch chains and coins. Recorded sources in the food, food processing and cookware sector include the preparation of vinegar, the preparation of malt, the preparation of wine or sparkling wine, cellar tools, and molasses and treatment of molasses, among two others. Additionally, it is found in electrical and electronic equipment, including communication cables or conductors, amplifiers, antennas, auxiliary devices, cores yokes or armatures, and 13 more. Exposure to penconazole can occur through oral, inhalation, and touch routes.</description>
  <categories/>
  <types>
    <type>Pesticide</type>
  </types>
  <synonyms>
    <synonym>1-[2-(2,4-dichlorophenyl)pentyl]-1H-1,2,4-triazole</synonym>
  </synonyms>
  <chemical_formula>C13H15Cl2N3</chemical_formula>
  <average_molecular_weight>284.18</average_molecular_weight>
  <monisotopic_moleculate_weight>283.0643029</monisotopic_moleculate_weight>
  <iupac_name>1-[2-(2,4-dichlorophenyl)pentyl]-1H-1,2,4-triazole</iupac_name>
  <traditional_iupac>penconazole</traditional_iupac>
  <cas_registry_number>66246-88-6</cas_registry_number>
  <smiles>CCCC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1</smiles>
  <inchi>InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3</inchi>
  <inchikey>WKBPZYKAUNRMKP-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>Aryl chlorides</alternative_parent>
      <alternative_parent>Azacyclic compounds</alternative_parent>
      <alternative_parent>Heteroaromatic compounds</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organochlorides</alternative_parent>
      <alternative_parent>Organonitrogen compounds</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Triazoles</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>1,2,4-triazole</substituent>
      <substituent>1,3-dichlorobenzene</substituent>
      <substituent>Aromatic heteromonocyclic compound</substituent>
      <substituent>Aryl chloride</substituent>
      <substituent>Aryl halide</substituent>
      <substituent>Azacycle</substituent>
      <substituent>Azole</substituent>
      <substituent>Heteroaromatic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organochloride</substituent>
      <substituent>Organohalogen compound</substituent>
      <substituent>Organoheterocyclic compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
    </substituents>
    <molecular_framework>Aromatic heteromonocyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>Conazole fungicides</descriptor>
      <descriptor>dichlorobenzene</descriptor>
      <descriptor>triazoles</descriptor>
    </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>4.4</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>4.41</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-4.11</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.19e-02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>4.19</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>2.28</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>1-[2-(2,4-dichlorophenyl)pentyl]-1H-1,2,4-triazole</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>284.18</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>283.0643029</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCCC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C13H15Cl2N3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>WKBPZYKAUNRMKP-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>30.71</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>86.79</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>28.4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>5</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>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:0x00007f72276b4608&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>91693</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>82796</chemspider_id>
  <kegg_id/>
  <uniprot_id/>
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  <chebi_id/>
  <biocyc_id/>
  <ctd_id/>
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  <wikipidia/>
  <general_references/>
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</compound>
