<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 03:22:35 UTC</creation_date>
  <update_date>2026-05-14 16:44:38 UTC</update_date>
  <accession/>
  <common_name>1-Docosene</common_name>
  <class>SmallMolecule</class>
  <description>1-Docosene belongs to the fatty alcohols, a subclass of fatty acyls within the organic compounds. This compound has the formula C22H46O and an average molecular weight of 326.60 g/mol. It is identified as part of the lipids and lipid-like molecules superclass.

The compound has been detected in nine recorded sources across various sectors. In the context of food, food processing, and cookware, it is found in fermentation processes for beer and food contact materials. Within building and construction, it is present in floors and ceilings, while in electrical and electronic equipment, it is associated with antennas and amplifiers. It has been recorded in drinking water and water supply, as well as in cigar cigarettes from the household cleaning and consumer products category. In healthcare, pharmaceuticals, and veterinary products, it is linked to chemotherapeutics. Recorded exposure routes for 1-Docosene include oral, topical, touch, and inhalation.

Regarding its biological activity, two protein targets have been recorded: the intercalation of Envelope glycoprotein GP350 and Envelope glycoprotein GP340. In terms of plastics, the presence of 1-Docosene is confirmed in Polyethylene Terephthalate, though results remain inconclusive for Polypropylene and High-Density Polyethylene.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>1-Docosanol</synonym>
    <synonym>Behenyl alcohol</synonym>
    <synonym>docos-1-ene</synonym>
    <synonym>docosan-1-ol</synonym>
    <synonym>Docosan-1-ol</synonym>
    <synonym>Docosanol</synonym>
  </synonyms>
  <chemical_formula>C22H46O</chemical_formula>
  <average_molecular_weight>326.6</average_molecular_weight>
  <monisotopic_moleculate_weight>326.354866094</monisotopic_moleculate_weight>
  <iupac_name>docosan-1-ol</iupac_name>
  <traditional_iupac>docosanol</traditional_iupac>
  <cas_registry_number>1599-67-3</cas_registry_number>
  <smiles>CCCCCCCCCCCCCCCCCCCCCCO</smiles>
  <inchi>InChI=1S/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3</inchi>
  <inchikey>NOPFSRXAKWQILS-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Lipids and lipid-like molecules</super_class>
    <class>Fatty Acyls</class>
    <sub_class>Fatty alcohols</sub_class>
    <direct_parent>Fatty alcohols</direct_parent>
    <alternate_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Primary alcohols</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Alcohol</substituent>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Fatty alcohol</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Primary alcohol</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>Fatty alcohols</descriptor>
      <descriptor>a fatty alcohol</descriptor>
      <descriptor>a long-chain alcohol</descriptor>
      <descriptor>a primary alcohol</descriptor>
      <descriptor>fatty alcohol 22:0</descriptor>
      <descriptor>long-chain primary fatty alcohol</descriptor>
    </descriptors>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways>
    <pathway>
      <name>Docosanol Action Pathway</name>
      <smpdb_id>SMP0126047</smpdb_id>
      <kegg_map_id/>
    </pathway>
    <pathway>
      <name>Docosanol Drug Metabolism Action Pathway</name>
      <smpdb_id>SMP0143078</smpdb_id>
      <kegg_map_id/>
    </pathway>
  </pathways>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>8.81</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>9.31</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-7.22</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.96e-05 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>8.81</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>16.84</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>docosan-1-ol</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>326.6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>326.354866094</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCCCCCCCCCCCCCCCCCCCCCO</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C22H46O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>NOPFSRXAKWQILS-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>104.95</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>47.27</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>20</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/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f3bb3d34cf8&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB00632</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>74138</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>66749</chemspider_id>
  <kegg_id/>
  <uniprot_id/>
  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
  <ctd_id/>
  <stitch_id/>
  <actor_id/>
  <pdb_id/>
  <wikipidia/>
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</compound>
