Dinitrogen tetroxide (CHEM002548)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (9)XML
Record Information
Version1.0
Creation Date2009-08-05 17:01:48 UTC
Update Date2026-04-05 20:22:02 UTC
Accession NumberCHEM002548
Identification
Common NameDinitrogen tetroxide
ClassSmall Molecule
DescriptionDinitrogen tetroxide is a chemical compound that is a powerful oxidizer, highly toxic, and corrosive. It is used mainly as a rocket propellant. Nitrite is a toxic compound known to cause methemoglobinemia. (4, 6)
Contaminant Sources
  • HPV EPA Chemicals
  • OSHA Hazardous Chemicals
  • T3DB toxins
Contaminant Type
  • Industrial/Workplace Toxin
  • Inorganic Compound
  • Nitrate
  • Non-Metal
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
[N(NO2)O2]ChEBI
DistickstofftetroxidChEBI
Nitrogen tetroxideChEBI
O2NNO2ChEBI
Chemical FormulaN2O4
Average Molecular Mass92.011 g/mol
Monoisotopic Mass91.986 g/mol
CAS Registry Number10544-72-6
IUPAC Namedinitrogen tetroxide
Traditional Namedinitrogen tetroxide
SMILES[O-][N+](=O)[N+]([O-])=O
InChI IdentifierInChI=1S/N2O4/c3-1(4)2(5)6
InChI KeyWFPZPJSADLPSON-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of inorganic compounds known as other non-metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of 'other non-metals'.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassOther non-metal organides
Sub ClassOther non-metal oxides
Direct ParentOther non-metal oxides
Alternative Parents
Substituents
  • Other non-metal oxide
  • Inorganic oxide
Molecular FrameworkNot Available
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateGas
AppearanceColorless gas.
Experimental Properties
PropertyValue
Melting Point-11.3°C
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
logP3.34ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area91.64 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity12.78 m³·mol⁻¹ChemAxon
Polarizability4.85 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-e181dcc4394525dc7b82Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01t9-9000000000-cf0a7b09d1399b31d840Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-4e670eeba7cdd697ec4bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-ea7cf38e96924448381cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004m-9000000000-a446d5a484c33fba5644Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-9000000000-b33df79ba7ad24d2778cSpectrum
Toxicity Profile
Route of ExposureOral (4) ; inhalation (4)
Mechanism of ToxicityNitrate'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. (1, 5)
MetabolismIntake 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. (4)
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity (not listed by IARC). (2)
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNitrate and nitrite poisoning causes methemoglobinemia. Nitrites may cause pregnancy complications and developmental effects. They may also be carcinogenic. (4)
SymptomsNitrate 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. (4)
TreatmentMethemoglobinemia 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. (5)
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkDinitrogen tetroxide
Chemspider IDNot Available
ChEBI ID29803
PubChem Compound ID25352
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available