<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:24:06 UTC</creation_date>
  <update_date>2026-05-14 17:48:26 UTC</update_date>
  <accession/>
  <common_name>PROPYL ALCOHOL</common_name>
  <class>SmallMolecule</class>
  <description>PROPYL ALCOHOL (C3H8O) is an organic compound with an average molecular weight of 60.09 g/mol. PROPYL ALCOHOL belongs to the alcohols and polyols, a subclass of organooxygen compounds within the organic compounds. In industrial settings, this compound serves as a solvent (PMC11479229), defoamer, flavouring and nutrient, and fragrance. It is further utilized as an inhibitor (PMC10489960) and an electron donor (PMC10489960).

The compound is found in or released from 59 recorded sources across several sectors. These include building and construction materials such as roofs, floors, ceilings, fencing, and ladders; electrical and electronic equipment including antennas, adjustable resistors, coils, auxiliary devices, and communication cables or conductors; and healthcare, pharmaceuticals and veterinary products specifically as antiseptics and disinfectants. It is also present in pesticides within agriculture and land management, as well as household cleaning and consumer products including bleaching agents, perfumes within detergents and soaps, cigar cigarettes, other smoking requisites, and non electric simulated smoking devices. Additionally, it is found in food, food processing and cookware sources such as food preservation, food contact materials, molasses and treatment of molasses, agglomerated sugar products, and fermentation processes for beer. Recorded exposure routes include topical, oral, inhalation, touch, and extracorporeal.

Regarding biological activity, PROPYL ALCOHOL has one recorded protein target, Lysozyme C (LYZ). In terms of health effects, it is associated with lung cancer (PMC13043307) and serves as a biomarker of cancer (PMC7464039) and lung cancer (PMC7464039).</description>
  <categories/>
  <types>
    <type>Pesticide</type>
    <type>Human Neurotoxin</type>
  </types>
  <synonyms>
    <synonym>1-Propanol</synonym>
    <synonym>n-propanol</synonym>
    <synonym>propan-1-ol</synonym>
  </synonyms>
  <chemical_formula>C3H8O</chemical_formula>
  <average_molecular_weight>60.095</average_molecular_weight>
  <monisotopic_moleculate_weight>60.057514878</monisotopic_moleculate_weight>
  <iupac_name>propan-1-ol</iupac_name>
  <traditional_iupac>propanol</traditional_iupac>
  <cas_registry_number>71-23-8</cas_registry_number>
  <smiles>CCCO</smiles>
  <inchi>InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3</inchi>
  <inchikey>BDERNNFJNOPAEC-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic oxygen compounds</super_class>
    <class>Organooxygen compounds</class>
    <sub_class>Alcohols and polyols</sub_class>
    <direct_parent>Primary alcohols</direct_parent>
    <alternate_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Primary alcohol</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>Fatty alcohols</descriptor>
      <descriptor>a primary alcohol</descriptor>
      <descriptor>a short-chain alcohol</descriptor>
      <descriptor>propan-1-ols</descriptor>
    </descriptors>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways>
    <pathway>
      <name>Sulfate/Sulfite Metabolism</name>
      <smpdb_id>SMP0000041</smpdb_id>
      <kegg_map_id/>
    </pathway>
    <pathway>
      <name>Sulfite Oxidase Deficiency</name>
      <smpdb_id>SMP0000532</smpdb_id>
      <kegg_map_id/>
    </pathway>
    <pathway>
      <name>Sulfite Oxidase Deficiency</name>
      <smpdb_id>SMP0125709</smpdb_id>
      <kegg_map_id/>
    </pathway>
    <pathway>
      <name>Propyl alcohol Drug Metabolism</name>
      <smpdb_id>SMP0130505</smpdb_id>
      <kegg_map_id/>
    </pathway>
    <pathway>
      <name>Propyl alcohol Drug Metabolism Action Pathway</name>
      <smpdb_id>SMP0143859</smpdb_id>
      <kegg_map_id/>
    </pathway>
  </pathways>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>0.36</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.21</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>0.81</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>3.91e+02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>0.36</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>16.85</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>propan-1-ol</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>60.095</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>60.057514878</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCCO</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C3H8O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>BDERNNFJNOPAEC-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>17.53</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>7.23</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>1</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:0x00007f3baed3f518&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB03175</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>1031</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>1004</chemspider_id>
  <kegg_id/>
  <uniprot_id/>
  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
  <ctd_id/>
  <stitch_id/>
  <actor_id/>
  <pdb_id/>
  <wikipidia/>
  <general_references/>
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      <target_id>BE0003751</target_id>
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</compound>
