<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2009-08-05 17:08:35 UTC</creation_date>
  <update_date>2026-04-05 17:10:10 UTC</update_date>
  <accession>T3D3561</accession>
  <common_name>Guanidine nitrate</common_name>
  <class>SmallMolecule</class>
  <description>Guanidine nitrate is an exogenous organic compound with the formula CH6N4O3 and an average molecular weight of 122.08 g/mol. It exists as a solid at room temperature. Guanidine nitrate belongs to the organic nitrates, a subclass of organic oxoanionic compounds within the organic compounds.

The compound is recorded as being found in or released from ten sources. These include food preservation in food, food processing and cookware; soap detergents, bleaching agents, and perfumes within detergents and soaps in household cleaning and consumer products; and electrical and electronic equipment, specifically electrodes, electric switches, conductors or conductive bodies characterised by the conductive materials, antennas, hybrid capacitors, and one additional source.

Guanidine nitrate is a nitrate of guanidine and is utilized as a high energy fuel in certain solid rocket propellant and gas generator applications. Two protein targets are recorded for this compound: hemoglobin subunit beta (HBB) and hemoglobin subunit alpha (HBA1). Nitrite causes the autocatalytic oxidation of oxyhemoglobin to methemoglobin and hydrogen peroxide. This process leads to an elevation of methemoglobin levels, a condition called methemoglobinemia, which is characterized by tissue hypoxia because methemoglobin is unable to bind oxygen.</description>
  <categories>
    <category>Industrial/Workplace Toxin</category>
    <category>Synthetic Toxin</category>
  </categories>
  <types>
    <type>Inorganic Compound</type>
    <type>Organic Compound</type>
    <type>Amine</type>
    <type>Nitrate</type>
    <type>Amide</type>
    <type>Industrial/Workplace Toxin</type>
    <type>Synthetic Compound</type>
  </types>
  <synonyms>
    <synonym>Guanidine mononitrate</synonym>
    <synonym>Guanidine nitrate (1:1)</synonym>
    <synonym>Guanidine nitric acid</synonym>
    <synonym>Guanidine, Mononitrate</synonym>
  </synonyms>
  <chemical_formula>CH6N4O3</chemical_formula>
  <average_molecular_weight>122.0833</average_molecular_weight>
  <monisotopic_moleculate_weight>122.043990078</monisotopic_moleculate_weight>
  <iupac_name>guanidine; nitric acid</iupac_name>
  <traditional_iupac>guanidine; nitric acid</traditional_iupac>
  <cas_registry_number>506-93-4</cas_registry_number>
  <smiles>NC(N)=N.O[N+]([O-])=O</smiles>
  <inchi>InChI=1S/CH5N3.HNO3/c2*2-1(3)4/h(H5,2,3,4);(H,2,3,4)</inchi>
  <inchikey>CNUNWZZSUJPAHX-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>Organic nitrates</direct_parent>
    <alternate_parents>
      <alternative_parent>Carboximidamides</alternative_parent>
      <alternative_parent>Guanidines</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Imines</alternative_parent>
      <alternative_parent>Organic nitric acids</alternative_parent>
      <alternative_parent>Organic nitro compounds</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Allyl-type 1,3-dipolar organic compound</substituent>
      <substituent>Carboximidamide</substituent>
      <substituent>Guanidine</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Imine</substituent>
      <substituent>Organic 1,3-dipolar compound</substituent>
      <substituent>Organic nitrate</substituent>
      <substituent>Organic nitric acid</substituent>
      <substituent>Organic nitric acid or derivatives</substituent>
      <substituent>Organic nitro compound</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <descriptors/>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin>Exogenous</origin>
  <cellular_locations>
    <cellular_location>Cytoplasm</cellular_location>
    <cellular_location>Extracellular</cellular_location>
  </cellular_locations>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state>Solid</state>
  <appearance>White powder.</appearance>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>214°C</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-1.2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>12.55</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>guanidine; nitric acid</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>122.0833</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>122.043990078</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>NC(N)=N.O[N+]([O-])=O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>CH6N4O3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/CH5N3.HNO3/c2*2-1(3)4/h(H5,2,3,4);(H,2,3,4)</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>CNUNWZZSUJPAHX-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>75.89</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>25.86</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>5.57</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formal_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure>Oral (L1137) ; inhalation (L1137)</route_of_exposure>
  <mechanism_of_toxicity>Nitrate's toxicity is a result of it's conversion to nitrite once in the body. Nitrite causes the autocatalytic oxidation of oxyhemoglobin to hydrogen peroxide and methemoglobin. This elevation of methemoglobin levels is a condition known as methemoglobinemia, and is characterized by tissue hypoxia, as methemoglobin cannot bind oxygen. (A2450, L1613)</mechanism_of_toxicity>
  <metabolism>Intake of some amount of nitrates and nitrites is a normal part of the nitrogen cycle in humans. In vivo conversion of nitrates to nitrites can occur in the gastrointestional tract under the right conditions, significantly enhancing nitrates' toxic potency. The major metabolic pathway for nitrate is conversion to nitrite, and then to ammonia. Nitrites, nitrates, and their metabolites are excreted in the urine. (L1137)</metabolism>
  <toxicity>LD50: 989.6 mg/kg (Oral, Rat) (A676)</toxicity>
  <lethaldose/>
  <carcinogenicity>Ingested nitrate or nitrite under conditions that result in endogenous nitrosation is probably carcinogenic to humans (Group 2A). (L135)</carcinogenicity>
  <use_source>It is a high energy fuel used in some gas generator and solid rocket propellant applications.</use_source>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7244c1b2c8&gt;</health_effects>
  <symptoms>Nitrate and nitrite poisoning causes methemoglobinemia. Symptoms include cyanosis, cardiac dysrhythmias and circulatory failure, and progressive central nervous system (CNS) effects. CNS effects can range from mild dizziness and lethargy to coma and convulsions. (L1137)</symptoms>
  <treatment>Methemoglobinemia can be treated with supplemental oxygen and methylene blue 1% solution administered intravenously slowly over five minutes followed by IV flush with normal saline. Methylene blue restores the iron in hemoglobin to its normal (reduced) oxygen-carrying state. (L1613)</treatment>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>10481</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>10049</chemspider_id>
  <kegg_id/>
  <uniprot_id/>
  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
  <ctd_id/>
  <stitch_id>Guanidine nitrate</stitch_id>
  <actor_id>3748</actor_id>
  <pdb_id/>
  <wikipidia>http://en.wikipedia.org/wiki/Guanidine_nitrate</wikipidia>
  <general_references>
    <reference>
      <pubmed_id>18203719</pubmed_id>
    </reference>
    <reference>
      <pubmed_id>3611398</pubmed_id>
    </reference>
    <reference>
      <reference_text>European Chemicals Bureau (2000). IUCLID Dataset, Guanidinium nitrate (CAS # 506-93-4) .</reference_text>
    </reference>
    <reference>
      <reference_text>International Agency for Research on Cancer (2014). IARC Monographs on the Evaluation of Carcinogenic Risks to Humans. : http://monographs.iarc.fr/index.php</reference_text>
    </reference>
    <reference>
      <reference_text>International Programme on Chemical Safety (IPCS) INCHEM (2001). Poison Information Monograph for Lindane. : http://www.inchem.org/documents/pims/chemical/pim859.htm</reference_text>
    </reference>
    <reference>
      <reference_text>ATSDR - Agency for Toxic Substances and Disease Registry (2007). Case Studies in Environmental Medicine. Nitrate/Nitrite Toxicity. U.S. Public Health Service in collaboration with U.S. Environmental Protection Agency (EPA). : http://www.atsdr.cdc.gov/csem/nitrate/nitrate.html</reference_text>
    </reference>
    <reference>
      <reference_text>Wikipedia. Methemoglobinemia. Last Updated 22 July 2009. : http://en.wikipedia.org/wiki/Methemoglobinemia</reference_text>
    </reference>
    <reference>
      <reference_text>Wikipedia. Guanidine nitrate. Last Updated 22 January 2009.: http://en.wikipedia.org/wiki/Guanidine_nitrate</reference_text>
    </reference>
  </general_references>
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        <reference>
          <reference_text>Wikipedia. Methemoglobinemia. Last Updated 22 July 2009. : http://en.wikipedia.org/wiki/Methemoglobinemia</reference_text>
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        <reference>
          <reference_text>Wikipedia. Methemoglobinemia. Last Updated 22 July 2009. : http://en.wikipedia.org/wiki/Methemoglobinemia</reference_text>
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</compound>
