<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-22 04:40:51 UTC</creation_date>
  <update_date>2026-08-25 01:30:35 UTC</update_date>
  <accession/>
  <common_name>Zoalene</common_name>
  <class>SmallMolecule</class>
  <description>Zoalene is an organic compound with the chemical formula C8H7N3O5 and an average molecular weight of 225.16 g/mol. Zoalene belongs to the toluenes, a subclass of benzene and substituted derivatives within the organic compounds.

This substance is associated with 10 recorded sources across several categories. Within the sector of electrical and electronic equipment, it is found in television systems, sparking plugs, electrically stimulated smoking devices, electric switches, and conductors or conductive bodies characterised by the conductive materials. In the context of building and construction, Zoalene is released from roofs and fencing. Its presence is also noted in household cleaning and consumer products, specifically regarding tobacco product moisture control and non electric simulated smoking devices. Additionally, it is utilized in food, food processing and cookware for the purpose of food preservation.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>2-methyl-3,5-dinitrobenzamide</synonym>
    <synonym>Dinitolmide</synonym>
  </synonyms>
  <chemical_formula>C8H7N3O5</chemical_formula>
  <average_molecular_weight>225.1583</average_molecular_weight>
  <monisotopic_moleculate_weight>225.038570349</monisotopic_moleculate_weight>
  <iupac_name>2-methyl-3,5-dinitrobenzamide</iupac_name>
  <traditional_iupac>2-methyl-3,5-dinitrobenzamide</traditional_iupac>
  <cas_registry_number>148-01-6</cas_registry_number>
  <smiles>CC1=C(C=C(C=C1N(=O)=O)N(=O)=O)C(N)=O</smiles>
  <inchi>InChI=1S/C8H7N3O5/c1-4-6(8(9)12)2-5(10(13)14)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12)</inchi>
  <inchikey>ZEFNOZRLAWVAQF-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>Dinitrotoluenes</direct_parent>
    <alternate_parents>
      <alternative_parent>Benzamides</alternative_parent>
      <alternative_parent>Benzoyl derivatives</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Nitroaromatic compounds</alternative_parent>
      <alternative_parent>Nitrobenzenes</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organic oxoazanium compounds</alternative_parent>
      <alternative_parent>Organic zwitterions</alternative_parent>
      <alternative_parent>Organonitrogen compounds</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Primary carboxylic acid amides</alternative_parent>
      <alternative_parent>Propargyl-type 1,3-dipolar organic compounds</alternative_parent>
      <alternative_parent>o-Toluamides</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Allyl-type 1,3-dipolar organic compound</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Benzamide</substituent>
      <substituent>Benzoic acid or derivatives</substituent>
      <substituent>Benzoyl</substituent>
      <substituent>C-nitro compound</substituent>
      <substituent>Carboxamide group</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Dinitrotoluene</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Nitroaromatic compound</substituent>
      <substituent>Nitrobenzene</substituent>
      <substituent>O-toluamide</substituent>
      <substituent>Organic 1,3-dipolar compound</substituent>
      <substituent>Organic nitro compound</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxoazanium</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organic zwitterion</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Primary carboxylic acid amide</substituent>
      <substituent>Propargyl-type 1,3-dipolar organic compound</substituent>
      <substituent>Toluamide</substituent>
    </substituents>
    <molecular_framework>Aromatic homomonocyclic 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>1.22</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.73</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-3.32</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.09e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>1.22</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>12.81</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-1.2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>2-methyl-3,5-dinitrobenzamide</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>225.1583</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>225.038570349</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC1=C(C=C(C=C1N(=O)=O)N(=O)=O)C(N)=O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C8H7N3O5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C8H7N3O5/c1-4-6(8(9)12)2-5(10(13)14)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12)</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>ZEFNOZRLAWVAQF-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>134.73</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>54.83</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>19.1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>1</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:0x00007f72270215e8&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB11480</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>3092</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>2982</chemspider_id>
  <kegg_id/>
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  <chebi_id/>
  <biocyc_id/>
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  <pdb_id/>
  <wikipidia/>
  <general_references/>
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  </targets>
</compound>
