<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:24:49 UTC</creation_date>
  <update_date>2026-04-17 16:44:42 UTC</update_date>
  <accession/>
  <common_name>PYRROLE</common_name>
  <class>SmallMolecule</class>
  <description>Pyrrole is an organic compound with the chemical formula C4H5N and an average molecular weight of 67.09 g/mol. PYRROLE belongs to the heteroaromatic compounds, a class of organoheterocyclic compounds within the organic compounds. In industrial applications, it is utilized as a nutrient and a flavouring agent.

The compound is found in or released from 40 recorded sources across several categories. Within electrical and electronic equipment, it is associated with antennas, amplifiers, auxiliary devices, coils, and communication cables or conductors, among 20 other sources. In the realm of household cleaning and consumer products, pyrrole is linked to bleaching agents, cigar cigarettes, non electric simulated smoking devices, soap detergents, and perfumes within detergents and soaps, as well as two additional sources. Its presence is also noted in food, food processing and cookware, specifically regarding food preservation, fermentation processes for beer, the preparation of malt, the preparation of wort, and the preparation of wine or sparkling wine. Additionally, it is found in building and construction materials, including tents or canopies, ladders, and floors.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>1H-pyrrole</synonym>
  </synonyms>
  <chemical_formula>C4H5N</chemical_formula>
  <average_molecular_weight>67.0892</average_molecular_weight>
  <monisotopic_moleculate_weight>67.042199165</monisotopic_moleculate_weight>
  <iupac_name>1H-pyrrole</iupac_name>
  <traditional_iupac>pyrrole</traditional_iupac>
  <cas_registry_number>109-97-7</cas_registry_number>
  <smiles>N1C=CC=C1</smiles>
  <inchi>InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H</inchi>
  <inchikey>KAESVJOAVNADME-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organoheterocyclic compounds</super_class>
    <class>Heteroaromatic compounds</class>
    <sub_class/>
    <direct_parent>Heteroaromatic compounds</direct_parent>
    <alternate_parents>
      <alternative_parent>Azacyclic compounds</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organonitrogen compounds</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Pyrroles</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aromatic heteromonocyclic compound</substituent>
      <substituent>Azacycle</substituent>
      <substituent>Heteroaromatic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Pyrrole</substituent>
    </substituents>
    <molecular_framework>Aromatic heteromonocyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>a pyrrole</descriptor>
      <descriptor>pyrrole</descriptor>
    </descriptors>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.76</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>0.82</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>4.45e+02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>1.05</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>18</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>1H-pyrrole</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>67.0892</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>67.042199165</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>N1C=CC=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C4H5N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>KAESVJOAVNADME-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>15.79</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>20.82</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>7.17</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>0</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/>
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  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f727b5842e8&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>8027</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>7736</chemspider_id>
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</compound>
