<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-22 03:40:16 UTC</creation_date>
  <update_date>2026-08-21 21:49:11 UTC</update_date>
  <accession/>
  <common_name>Droperidol</common_name>
  <class>SmallMolecule</class>
  <description>Droperidol is an organic compound with the chemical formula C22H22FN3O2 and an average molecular weight of 379.43 g/mol. Droperidol belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. It is classified under the superclass of organic oxygen compounds and the class of organooxygen compounds.

The compound is identified as an antipsychotic within the category of healthcare, pharmaceuticals, and veterinary products. Its pharmacological activity involves two recorded protein targets, acting as an antagonist of the Alpha-1A adrenergic receptor (ADRA1A) and the D(2) dopamine receptor (DRD2). Recorded routes of exposure for the substance include intravenous and intramuscular administration.

Droperidol is found in or released from 16 recorded sources across several sectors. In the realm of electrical and electronic equipment, it is associated with antennas, electrodes, communication cables or conductors, conductors or conductive bodies characterised by the conductive materials, and electrically stimulated smoking devices, among four other sources. Within household cleaning and consumer products, it is linked to perfumes within detergents and soaps, non electric simulated smoking devices, cigar cigarettes, and other smoking requisites. Additionally, it is recorded in relation to floors within the building and construction sector, and is used for food preservation within the food, food processing and cookware category.</description>
  <categories/>
  <types>
    <type>Human Neurotoxin</type>
  </types>
  <synonyms/>
  <chemical_formula>C22H22FN3O2</chemical_formula>
  <average_molecular_weight>379.4274</average_molecular_weight>
  <monisotopic_moleculate_weight>379.169605168</monisotopic_moleculate_weight>
  <iupac_name>1-{1-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3,6-tetrahydropyridin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one</iupac_name>
  <traditional_iupac>droperidol</traditional_iupac>
  <cas_registry_number>548-73-2</cas_registry_number>
  <smiles>FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12</smiles>
  <inchi>InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)</inchi>
  <inchikey>RMEDXOLNCUSCGS-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic oxygen compounds</super_class>
    <class>Organooxygen compounds</class>
    <sub_class>Carbonyl compounds</sub_class>
    <direct_parent>Alkyl-phenylketones</direct_parent>
    <alternate_parents>
      <alternative_parent>Aryl alkyl ketones</alternative_parent>
      <alternative_parent>Aryl fluorides</alternative_parent>
      <alternative_parent>Azacyclic compounds</alternative_parent>
      <alternative_parent>Benzimidazoles</alternative_parent>
      <alternative_parent>Benzoyl derivatives</alternative_parent>
      <alternative_parent>Butyrophenones</alternative_parent>
      <alternative_parent>Fluorobenzenes</alternative_parent>
      <alternative_parent>Gamma-amino ketones</alternative_parent>
      <alternative_parent>Heteroaromatic compounds</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Hydropyridines</alternative_parent>
      <alternative_parent>N-substituted imidazoles</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organofluorides</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Phenylbutylamines</alternative_parent>
      <alternative_parent>Trialkylamines</alternative_parent>
      <alternative_parent>Ureas</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Alkyl-phenylketone</substituent>
      <substituent>Amine</substituent>
      <substituent>Aromatic heteropolycyclic compound</substituent>
      <substituent>Aryl alkyl ketone</substituent>
      <substituent>Aryl fluoride</substituent>
      <substituent>Aryl halide</substituent>
      <substituent>Azacycle</substituent>
      <substituent>Azole</substituent>
      <substituent>Benzenoid</substituent>
      <substituent>Benzimidazole</substituent>
      <substituent>Benzoyl</substituent>
      <substituent>Butyrophenone</substituent>
      <substituent>Fluorobenzene</substituent>
      <substituent>Gamma-aminoketone</substituent>
      <substituent>Halobenzene</substituent>
      <substituent>Heteroaromatic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Hydropyridine</substituent>
      <substituent>Imidazole</substituent>
      <substituent>Monocyclic benzene moiety</substituent>
      <substituent>N-substituted imidazole</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organofluoride</substituent>
      <substituent>Organohalogen compound</substituent>
      <substituent>Organoheterocyclic compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Phenylbutylamine</substituent>
      <substituent>Tertiary aliphatic amine</substituent>
      <substituent>Tertiary amine</substituent>
      <substituent>Urea</substituent>
    </substituents>
    <molecular_framework>Aromatic heteropolycyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>aromatic ketone</descriptor>
      <descriptor>benzimidazoles</descriptor>
      <descriptor>organofluorine compound</descriptor>
    </descriptors>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways>
    <pathway>
      <name>Droperidol Mechanism of Action Action Pathway</name>
      <smpdb_id>SMP0126486</smpdb_id>
      <kegg_map_id/>
    </pathway>
    <pathway>
      <name>Droperidol Drug Metabolism Action Pathway</name>
      <smpdb_id>SMP0142907</smpdb_id>
      <kegg_map_id/>
    </pathway>
    <pathway>
      <name>Droperidol Predicted Metabolism Pathway</name>
      <smpdb_id>SMP0174702</smpdb_id>
      <kegg_map_id/>
    </pathway>
  </pathways>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>3.01</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>3.93</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-3.59</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>9.66e-02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>3.01</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>12.72</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>6.75</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>1-{1-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3,6-tetrahydropyridin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>379.4274</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>379.169605168</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C22H22FN3O2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>RMEDXOLNCUSCGS-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>52.65</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>109.52</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>40.31</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>3</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:0x00007f726b88cdb0&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB00450</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>3168</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>3056</chemspider_id>
  <kegg_id/>
  <uniprot_id/>
  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
  <ctd_id/>
  <stitch_id/>
  <actor_id/>
  <pdb_id/>
  <wikipidia/>
  <general_references/>
  <targets>
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    <target>
      <target_id>BE0000756</target_id>
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      <target_id>BE0000501</target_id>
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  </targets>
</compound>
