<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:48:25 UTC</creation_date>
  <update_date>2026-05-14 17:48:58 UTC</update_date>
  <accession/>
  <common_name>Hexamethylenediamine adduct of substituted piperidinyloxy (generic)</common_name>
  <class>SmallMolecule</class>
  <description>Hexamethylenediamine adduct of substituted piperidinyloxy (generic) belongs to the amines, a subclass of organonitrogen compounds within the organic compounds. This organic nitrogen compound has the chemical formula C6H16N2 and an average molecular weight of 116.20 g/mol.

The compound is found in or released from 22 recorded sources across several sectors. Within electrical and electronic equipment, it is associated with amplifiers, antennas, auxiliary devices, coils, and communication cables or conductors, among eight other sources. In the building and construction sector, it is found in ceilings and floors. Its presence in household cleaning and consumer products includes soap detergents, bleaching agents, and tobacco smoke filters. Additionally, it is linked to food, food processing, and cookware, specifically food contact materials, the processing of meats, and fermentation processes for beer or the preparation of wine or sparkling wine. Recorded routes of exposure include oral, inhalation, and touch.

At the molecular level, the compound interacts with seven recorded protein targets. It acts as an inhibitor of putative Agmatinase and targets several carbonic anhydrases, specifically Carbonic anhydrase 1 (CA1), Carbonic anhydrase 4 (CA4), and Carbonic anhydrase 6 (CA6), as well as three other proteins.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>1,6-Hexanediamine</synonym>
    <synonym>Fatty acids, vegetable-oil</synonym>
    <synonym>Hexamethylene diamine</synonym>
    <synonym>hexamethylenediamine</synonym>
    <synonym>hexane-1,6-diamine</synonym>
  </synonyms>
  <chemical_formula>C6H16N2</chemical_formula>
  <average_molecular_weight>116.2046</average_molecular_weight>
  <monisotopic_moleculate_weight>116.131348522</monisotopic_moleculate_weight>
  <iupac_name>hexane-1,6-diamine</iupac_name>
  <traditional_iupac>1,6-diaminohexane</traditional_iupac>
  <cas_registry_number>P-99-0510</cas_registry_number>
  <smiles>NCCCCCCN</smiles>
  <inchi>InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2</inchi>
  <inchikey>NAQMVNRVTILPCV-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic nitrogen compounds</super_class>
    <class>Organonitrogen compounds</class>
    <sub_class>Amines</sub_class>
    <direct_parent>Monoalkylamines</direct_parent>
    <alternate_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Primary aliphatic amine</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>a small molecule</descriptor>
      <descriptor>alkane-alpha,omega-diamine</descriptor>
    </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>0.044</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.27</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-0.70</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.34e+01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>0.044</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>10.51</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>hexane-1,6-diamine</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>116.2046</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>116.131348522</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>NCCCCCCN</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C6H16N2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>NAQMVNRVTILPCV-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>52.04</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>36.58</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>15.18</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>2</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:0x00007f72272d79e0&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB03260</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>16402</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>13835579</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_id>BE0002437</target_id>
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  </targets>
</compound>
