<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 04:54:59 UTC</creation_date>
  <update_date>2026-08-23 16:53:47 UTC</update_date>
  <accession/>
  <common_name>2,5-Diaminotoluene</common_name>
  <class>SmallMolecule</class>
  <description>2,5-Diaminotoluene (C7H10N2) is an organic compound with an average molecular weight of 122.17 g/mol. 2,5-Diaminotoluene belongs to the toluenes, a subclass of benzene and substituted derivatives within the organic compounds. It is utilized industrially as a dye.

This compound has been identified in 32 recorded sources across multiple sectors. These include electrical and electronic equipment, specifically antennas, coils, conductors or conductive bodies characterised by the conductive materials, electrodes, fixed capacitors and their manufacture, along with three additional categories. It is found in aquatic systems and sediments, including groundwater, surface water, seawater, and freshwater. It is also present in drinking water and water supply systems, including drinking water, tap water, bottled water, and desalinated water. Within wastewater, sanitation and biosolids, it is recorded in industrial wastewater, wastewater treatment effluent, mine wastewater, and unspecified wastewater. Furthermore, it is found in household cleaning and consumer products, such as bleaching agents, soap detergents, and perfumes within detergents and soaps. It has also been detected in appliances, HVAC and refrigerants, specifically water heaters and water coolers, among five more sectors. Exposure routes for 2,5-Diaminotoluene include oral, inhalation, and touch.</description>
  <categories/>
  <types>
    <type>PMT</type>
  </types>
  <synonyms/>
  <chemical_formula>C7H10N2</chemical_formula>
  <average_molecular_weight>122.171</average_molecular_weight>
  <monisotopic_moleculate_weight>122.08439833</monisotopic_moleculate_weight>
  <iupac_name>2-methylbenzene-1,4-diamine</iupac_name>
  <traditional_iupac>2,5-diaminotoluene</traditional_iupac>
  <cas_registry_number>95-70-5</cas_registry_number>
  <smiles>CC1=CC(N)=CC=C1N</smiles>
  <inchi>InChI=1S/C7H10N2/c1-5-4-6(8)2-3-7(5)9/h2-4H,8-9H2,1H3</inchi>
  <inchikey>OBCSAIDCZQSFQH-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>
    </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>0.6</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.30</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-0.49</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>3.98e+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>6.52</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>2-methylbenzene-1,4-diamine</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>122.171</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>122.08439833</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC1=CC(N)=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/c1-5-4-6(8)2-3-7(5)9/h2-4H,8-9H2,1H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>OBCSAIDCZQSFQH-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>13.75</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:0x00007f726ceb32b0&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>7252</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>6982</chemspider_id>
  <kegg_id/>
  <uniprot_id/>
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  <chebi_id/>
  <biocyc_id/>
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  <wikipidia/>
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</compound>
