<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 04:08:53 UTC</creation_date>
  <update_date>2026-08-19 18:28:45 UTC</update_date>
  <accession/>
  <common_name>2-Anthracenecarbonitrile, 1-amino-4-(ethylamino)-9,10-dihydro-9,10-dioxo-</common_name>
  <class>SmallMolecule</class>
  <description>2-Anthracenecarbonitrile, 1-amino-4-(ethylamino)-9,10-dihydro-9,10-dioxo- belongs to the anthraquinones, a subclass of anthracenes within the organic compounds. This benzenoid compound has the formula C17H13N3O2 and an average molecular weight of 291.30 g/mol.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C17H13N3O2</chemical_formula>
  <average_molecular_weight>291.3</average_molecular_weight>
  <monisotopic_moleculate_weight>291.1007767</monisotopic_moleculate_weight>
  <iupac_name/>
  <traditional_iupac/>
  <cas_registry_number>62570-50-7</cas_registry_number>
  <smiles>CCNC1=C2C(=C(C(=C1)C#N)N)C(=O)C3=CC=CC=C3C2=O</smiles>
  <inchi>InChI=1S/C17H13N3O2/c1-2-20-12-7-9(8-18)15(19)14-13(12)16(21)10-5-3-4-6-11(10)17(14)22/h3-7,20H,2,19H2,1H3</inchi>
  <inchikey>ATXPWKWYLDEURI-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom/>
    <super_class/>
    <class/>
    <sub_class/>
    <direct_parent/>
    <alternate_parents/>
    <substituents/>
    <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>3.4</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>average_mass</kind>
      <value>291.3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>291.1007767</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCNC1=C2C(=C(C(=C1)C#N)N)C(=O)C3=CC=CC=C3C2=O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C17H13N3O2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C17H13N3O2/c1-2-20-12-7-9(8-18)15(19)14-13(12)16(21)10-5-3-4-6-11(10)17(14)22/h3-7,20H,2,19H2,1H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>ATXPWKWYLDEURI-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
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  <lethaldose/>
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  <use_source/>
  <min_risk_level/>
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  <symptoms/>
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  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>112865</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>16271</chemspider_id>
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  <biocyc_id/>
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  <wikipidia/>
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