<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 04:52:02 UTC</creation_date>
  <update_date>2026-08-25 23:41:00 UTC</update_date>
  <accession/>
  <common_name>Benzoguanamine</common_name>
  <class>SmallMolecule</class>
  <description>Benzoguanamine is an organic compound with the chemical formula C9H9N5 and an average molecular weight of 187.20 g/mol. Benzoguanamine belongs to the aminotriazines, a subclass of triazines within the organic compounds. In industrial settings, the compound is utilized as an antioxidant, a deodorizer, and a fragrance.

The substance has been identified in 49 recorded sources across various sectors. Within electrical and electronic equipment, it is found in antennas, coils, communication cables or conductors, adjustable resistors, and auxiliary devices, among 15 other components. It is present in aquatic systems and sediments, including seawater, freshwater, surface water, and groundwater. It is also detected in drinking water and water supply sources such as tap water, bottled water, and desalinated water. In the sector of wastewater, sanitation, and biosolids, it is found in wastewater, unspecified wastewater, industrial wastewater, mine wastewater, and wastewater treatment effluent. 

Benzoguanamine is found in household cleaning and consumer products, specifically in soap dispensers, soap detergents, bleaching agents, and perfumes within detergents and soaps. In the building and construction sector, it is associated with roofs, ladders, and waterproofing sprays, as well as six additional sectors. Human exposure to the compound can occur through oral, inhalation, and touch routes.</description>
  <categories/>
  <types>
    <type>PMT</type>
  </types>
  <synonyms>
    <synonym>1,3,5-Triazine-2,4-diamine, 6-phenyl-</synonym>
    <synonym>6-Phenyl-1,3,5-triazine-2,4-diamine</synonym>
    <synonym>6-phenyl-1,3,5-triazine-2,4-diyldiamine</synonym>
  </synonyms>
  <chemical_formula>C9H9N5</chemical_formula>
  <average_molecular_weight>187.2013</average_molecular_weight>
  <monisotopic_moleculate_weight>187.085795313</monisotopic_moleculate_weight>
  <iupac_name>6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-diimine</iupac_name>
  <traditional_iupac>6-phenyl-1,3-dihydro-1,3,5-triazine-2,4-diimine</traditional_iupac>
  <cas_registry_number>91-76-9</cas_registry_number>
  <smiles>N=C1NC(=N)N=C(N1)C1=CC=CC=C1</smiles>
  <inchi>InChI=1S/C9H9N5/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14)</inchi>
  <inchikey>GZVHEAJQGPRDLQ-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organoheterocyclic compounds</super_class>
    <class>Triazines</class>
    <sub_class>Aminotriazines</sub_class>
    <direct_parent>1,3,5-triazine-2,4-diamines</direct_parent>
    <alternate_parents>
      <alternative_parent>1,3,5-triazines</alternative_parent>
      <alternative_parent>Azacyclic compounds</alternative_parent>
      <alternative_parent>Benzene and substituted derivatives</alternative_parent>
      <alternative_parent>Heteroaromatic compounds</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Primary amines</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>1,3,5-triazine</substituent>
      <substituent>2,4-diamine-s-triazine</substituent>
      <substituent>Amine</substituent>
      <substituent>Aromatic heteromonocyclic compound</substituent>
      <substituent>Azacycle</substituent>
      <substituent>Benzenoid</substituent>
      <substituent>Heteroaromatic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Monocyclic benzene moiety</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Primary amine</substituent>
    </substituents>
    <molecular_framework>Aromatic heteromonocyclic compounds</molecular_framework>
    <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>1.4</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.28</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-3.28</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>9.77e-02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>0.34</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>4.29</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>10.22</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-diimine</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>187.2013</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>187.085795313</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>N=C1NC(=N)N=C(N1)C1=CC=CC=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C9H9N5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C9H9N5/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14)</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>GZVHEAJQGPRDLQ-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>84.12</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>73.72</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>19.06</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>1</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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  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f72278a1920&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>7064</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>6797</chemspider_id>
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  <wikipidia/>
  <general_references/>
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</compound>
