<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 04:09:08 UTC</creation_date>
  <update_date>2026-08-22 09:43:28 UTC</update_date>
  <accession/>
  <common_name>1,2-Ethanediol, 1,2-dinitrate</common_name>
  <class>SmallMolecule</class>
  <description>1,2-Ethanediol, 1,2-dinitrate is an organic compound with the chemical formula C2H4N2O6 and an average molecular weight of 152.06 g/mol. 1,2-Ethanediol, 1,2-dinitrate belongs to the organic nitrates, a subclass of organic oxoanionic compounds within the organic compounds.

This substance is associated with 13 recorded sources of occurrence or release. Within the category of electrical and electronic equipment, it is found in amplifiers, antennas, coils, discharge lamps, and electric switches, among five other items. It is also released from building and construction materials, specifically ceilings. Additionally, the compound is identified in household cleaning and consumer products, such as cigar cigarettes, and is linked to food, food processing, and cookware, specifically in the preparation of wine or sparkling wine.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>ethylene dinitrate</synonym>
  </synonyms>
  <chemical_formula>C2H4N2O6</chemical_formula>
  <average_molecular_weight>152.062</average_molecular_weight>
  <monisotopic_moleculate_weight>152.006935857</monisotopic_moleculate_weight>
  <iupac_name>2-(nitrooxy)ethyl nitrate</iupac_name>
  <traditional_iupac>ethylene glycol dinitrate</traditional_iupac>
  <cas_registry_number>628-96-6</cas_registry_number>
  <smiles>O=N(=O)OCCON(=O)=O</smiles>
  <inchi>InChI=1S/C2H4N2O6/c5-3(6)9-1-2-10-4(7)8/h1-2H2</inchi>
  <inchikey>UQXKXGWGFRWILX-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic oxygen compounds</super_class>
    <class>Organic oxoanionic compounds</class>
    <sub_class>Organic nitrates</sub_class>
    <direct_parent>Alkyl nitrates</direct_parent>
    <alternate_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic nitric acids and derivatives</alternative_parent>
      <alternative_parent>Organic nitro compounds</alternative_parent>
      <alternative_parent>Organic nitrogen compounds</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alkyl nitrate</substituent>
      <substituent>Allyl-type 1,3-dipolar organic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic 1,3-dipolar compound</substituent>
      <substituent>Organic nitric acid or derivatives</substituent>
      <substituent>Organic nitro compound</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organooxygen compound</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic 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>0.8</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>1.17</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.16</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.05e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>0.64</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-5.8</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>2-(nitrooxy)ethyl nitrate</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>152.062</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>152.006935857</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>O=N(=O)OCCON(=O)=O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C2H4N2O6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C2H4N2O6/c5-3(6)9-1-2-10-4(7)8/h1-2H2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>UQXKXGWGFRWILX-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>110.1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>27.94</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>10.63</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>0</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:0x00007f7220a45828&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>40818</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>37281</chemspider_id>
  <kegg_id/>
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  <chebi_id/>
  <biocyc_id/>
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  <wikipidia/>
  <general_references/>
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</compound>
