<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 03:33:19 UTC</creation_date>
  <update_date>2026-08-22 17:09:22 UTC</update_date>
  <accession/>
  <common_name>1-Butene, 2,3,4-trichloro-</common_name>
  <class>SmallMolecule</class>
  <description>1-Butene, 2,3,4-trichloro- is an organic compound with the chemical formula C4H5Cl3 and an average molecular weight of 159.43 g/mol. 1-Butene, 2,3,4-trichloro- belongs to the vinyl chlorides, a subclass of vinyl halides within the organic compounds.

The compound has been identified in or released from 19 recorded sources. Within aquatic systems and sediments, it is found in seawater, freshwater, surface water, and groundwater. It is also present in drinking water and water supply sources, including tap water, bottled water, desalinated water, and drinking water. In the sector of wastewater, sanitation, and biosolids, it occurs in industrial wastewater, mine wastewater, wastewater treatment effluent, and unspecified wastewater. Other recorded sources include appliances, HVAC, and refrigerants, specifically water heaters and water coolers. Additionally, the compound is found in marine, shipping, and aquaculture sources such as bilge water and ballast water, as well as in agriculture and land management through irrigation water, and two other sectors. Recorded exposure routes for 1-Butene, 2,3,4-trichloro- include touch, oral, and inhalation.</description>
  <categories/>
  <types>
    <type>PMT</type>
  </types>
  <synonyms>
    <synonym>2,3,4-trichlorobut-1-ene</synonym>
  </synonyms>
  <chemical_formula>C4H5Cl3</chemical_formula>
  <average_molecular_weight>159.43</average_molecular_weight>
  <monisotopic_moleculate_weight>157.9456833</monisotopic_moleculate_weight>
  <iupac_name>2,3,4-trichlorobut-1-ene</iupac_name>
  <traditional_iupac>2,3,4-trichloro-1-butene</traditional_iupac>
  <cas_registry_number>2431-50-7</cas_registry_number>
  <smiles>ClCC(Cl)C(Cl)=C</smiles>
  <inchi>InChI=1S/C4H5Cl3/c1-3(6)4(7)2-5/h4H,1-2H2</inchi>
  <inchikey>WZUZDBPJFHQVJC-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organohalogen compounds</super_class>
    <class>Vinyl halides</class>
    <sub_class>Vinyl chlorides</sub_class>
    <direct_parent>Vinyl chlorides</direct_parent>
    <alternate_parents>
      <alternative_parent>Alkyl chlorides</alternative_parent>
      <alternative_parent>Chloroalkenes</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organochlorides</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alkyl chloride</substituent>
      <substituent>Alkyl halide</substituent>
      <substituent>Chloroalkene</substituent>
      <substituent>Haloalkene</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organochloride</substituent>
      <substituent>Vinyl chloride</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>2.5</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>2.91</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.82</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.40e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>2.53</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>2,3,4-trichlorobut-1-ene</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>159.43</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>157.9456833</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>ClCC(Cl)C(Cl)=C</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C4H5Cl3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C4H5Cl3/c1-3(6)4(7)2-5/h4H,1-2H2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>WZUZDBPJFHQVJC-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>34.2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>13.42</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>2</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/>
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  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>17073</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>16159</chemspider_id>
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</compound>
