<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 04:46:15 UTC</creation_date>
  <update_date>2026-08-23 16:54:10 UTC</update_date>
  <accession/>
  <common_name>2,6-Diaminotoluene</common_name>
  <class>SmallMolecule</class>
  <description>2,6-Diaminotoluene (C7H10N2) is an organic compound with an average molecular weight of 122.17 g/mol. 2,6-Diaminotoluene belongs to the toluenes, a subclass of benzene and substituted derivatives within the organic compounds. It is utilized industrially as a dye.

The compound is used in various plastics, including polyurethane, polypropylene, low-density polyethylene, and high-density polyethylene, and it is released in polyamide; however, it has not been detected in polystyrene. 2,6-Diaminotoluene is found in or released from 16 recorded sources. These include household items such as coins, and household cleaning and consumer products including soap detergents and perfumes within detergents and soaps. It is associated with food, food processing and cookware, specifically processing meats and food contact materials, as well as building and construction materials like tents, canopies, or roofs. Additionally, it is found in electrical and electronic equipment, including electric switches, fixed capacitors and their manufacture, antennas, coils, and communication cables or conductors, among four other sources. Recorded exposure routes for this compound include oral, inhalation, and touch.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>2,6-Toluenediamine</synonym>
  </synonyms>
  <chemical_formula>C7H10N2</chemical_formula>
  <average_molecular_weight>122.1677</average_molecular_weight>
  <monisotopic_moleculate_weight>122.08439833</monisotopic_moleculate_weight>
  <iupac_name>2-methylbenzene-1,3-diamine</iupac_name>
  <traditional_iupac>2,6-diaminotoluene</traditional_iupac>
  <cas_registry_number>823-40-5</cas_registry_number>
  <smiles>CC1=C(N)C=CC=C1N</smiles>
  <inchi>InChI=1S/C7H10N2/c1-5-6(8)3-2-4-7(5)9/h2-4H,8-9H2,1H3</inchi>
  <inchikey>RLYCRLGLCUXUPO-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class>Toluenes</sub_class>
    <direct_parent>Diaminotoluenes</direct_parent>
    <alternate_parents>
      <alternative_parent>Aniline and substituted anilines</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Primary amines</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Amine</substituent>
      <substituent>Aniline or substituted anilines</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Diaminotoluene</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Primary amine</substituent>
    </substituents>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>diamine</descriptor>
      <descriptor>primary amino compound</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>0.9</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.30</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-0.48</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>4.09e+01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>0.83</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>5.28</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>2-methylbenzene-1,3-diamine</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>122.1677</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>122.08439833</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC1=C(N)C=CC=C1N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C7H10N2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C7H10N2/c1-5-6(8)3-2-4-7(5)9/h2-4H,8-9H2,1H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>RLYCRLGLCUXUPO-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>40.5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>13.64</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>0</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>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:0x00007f72674a8540&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>13205</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>12650</chemspider_id>
  <kegg_id/>
  <uniprot_id/>
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  <chebi_id/>
  <biocyc_id/>
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  <pdb_id/>
  <wikipidia/>
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</compound>
