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Chemistry

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Also known as: 10102-44-0, Nitrogen dioxide, >=99.5%, Dtxsid7020974, Mfcd00085341
Molecular Formula
NO2
Molecular Weight
46.006  g/mol
InChI Key
JCXJVPUVTGWSNB-UHFFFAOYSA-N

Nitrogen Dioxide
Nitrogen Dioxide is found in the atmosphere as a key ingredient in photochemical formation of smog and acid rain, Nitrogen Dioxide is a poisonous gas that forms during combustion. Toxic at high concentrations, it reacts with moisture in the air to form nitric acid, highly corrosive and hazardous to plants and animals. (NCI04)
1 2D Structure

Nitrogen Dioxide

2 Identification
2.1 Computed Descriptors
2.1.1 InChI
InChI=1S/NO2/c2-1-3
2.1.2 InChI Key
JCXJVPUVTGWSNB-UHFFFAOYSA-N
2.1.3 Canonical SMILES
N(=O)[O]
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 10102-44-0

2. Nitrogen Dioxide, >=99.5%

3. Dtxsid7020974

4. Mfcd00085341

2.3 Create Date
2005-08-08
3 Chemical and Physical Properties
Molecular Weight 46.006 g/mol
Molecular Formula NO2
XLogP3-0.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass45.992903243 g/mol
Monoisotopic Mass45.992903243 g/mol
Topological Polar Surface Area30.4 Ų
Heavy Atom Count3
Formal Charge0
Complexity7.5
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
4 Pharmacology and Biochemistry
4.1 Absorption, Distribution and Excretion

Several reports suggest that nitrogen dioxide is absorbed in lungs and reacts with blood ... Nitrous fumes ... act chiefly on alveolar walls.

Gosselin, R.E., R.P. Smith, H.C. Hodge. Clinical Toxicology of Commercial Products. 5th ed. Baltimore: Williams and Wilkins, 1984., p. III-321


50 to 60% of inspired nitrogen dioxide in rhesus monkeys was retained during quiet resp, the gas was distributed throughout lungs. Once absorbed, nitrogen dioxide or chem intermediates remained within lungs for prolonged periods after cessation of exposure, & dissemination to extrapulmonary sites occurred via blood stream.

PMID:402875 GOLDSTEIN E ET AL; AM REV RESPIR DIS 115 (3): 403-12 (1977)


... Found that about 50% of nitrogen dioxide was absorbed in passage through the nose and throat of a rabbit. ... 50 to 60% of nitrogen dioxide was absorbed by monkeys exposed to 0.3 to 0.9 ppm of nitrogen dioxide. The radioactive tracer ... used remained in the lung for prolonged periods, with some spread to other tissues.

Clayton, G. D. and F. E. Clayton (eds.). Patty's Industrial Hygiene and Toxicology: Volume 2A, 2B, 2C: Toxicology. 3rd ed. New York: John Wiley Sons, 1981-1982., p. 4099


Nitrogen dioxide is partly dissolved in the mucus of the upper airways, but it is also fairly evenly distributed throughout the respiratory tract; it is furthur spread in the body by the circulatory system.

Linvall T; J Work Environ Health 11 (3): 10-28 (1985)


For more Absorption, Distribution and Excretion (Complete) data for Nitrogen dioxide (7 total), please visit the HSDB record page.


4.2 Metabolism/Metabolites

Inhalation of nitrogen dioxide (NO2) by mice administered orally amidopyrine (AP) and sodium nitrite resulted in increased biosynthesis of N-nitrosodimethylamine (NDMA), as determined by analysis using gas chromatography with thermal energy analyzer detector. These results were also confirmed indirectly in chronic experiments on rats using the system of biomarkers of NDMA formation (single-stranded DNA liver damages, alanine-aminotransferase, glutathione-S-transferase, and liver S9 fraction activity). The inhibition of NDMA metabolism by 4-methylpyrazol (4-MP) administration increases the sensitivity of NDMA biosynthesis assay in frozen whole-mouse powder. The results confirm that NO2 can serve as the precursor of nitrosamines.

PMID:9372840 Rubenchik BL et al; J Environ Pathol Toxicol Oncol 14 (2): 111-5 (1995)


Sprague-Dawley rats exposed to atmospheres containing low levels of nitrogen dioxide for 24 hr had increased levels of nitrate in their urine on the day of exposure & on the 3 subsequent days. Authors findings support the hypothesis that the major interaction of nitrogen dioxide in the lung is with readily oxidizable tissue components to form nitrite, & they estimate that 9.6 umol of nitrite is formed in the respiratory tract per ppm nitrogen dioxide 24 hr exposure.

PMID:6836583 SAUL RL, ARCHER MC; TOXICOL APPL PHARMACOL 67 (2): 284-91 (1983)


Nitrates and nitrites have been detected in the urine of animals after the inhalation of nitrogen dioxide.

Clayton, G. D. and F. E. Clayton (eds.). Patty's Industrial Hygiene and Toxicology: Volume 2A, 2B, 2C: Toxicology. 3rd ed. New York: John Wiley Sons, 1981-1982., p. 4099


4.3 Mechanism of Action

The lung can be exposed to a variety of reactive nitrogen intermediates through the inhalation of environmental oxidants and those produced during inflammation. Reactive nitrogen species (RNS) include, nitrogen dioxide (.NO2) and peroxynitrite (ONOO-). Classically known as a major component of both indoor and outdoor air pollution, .NO2 is a toxic free radical gas. .NO2 can also be formed during inflammation by the decomposition of ONOO- or through peroxidase-catalyzed reactions. Due to their reactive nature, RNS may play an important role in disease pathology. Depending on the dose and the duration of administration, .NO, has been documented to cause pulmonary injury in both animal and human studies. Injury to the lung epithelial cells following exposure to .NO2 is characterized by airway denudation followed by compensatory proliferation. The persistent injury and repair process may contribute to airway remodeling, including the development of fibrosis. To better understand the signaling pathways involved in epithelial cell death by .NO2 or otherRNS, ... cells /are exposed/ in culture to continuous gas-phase .NO2. Studies using the .NO2 exposure system revealed that lung epithelial cell death occurs in a density dependent manner. In wound healing experiments, .NO2 induced cell death is limited to cells localized in the leading edge of the wound. Importantly, .NO2-induced death does not appear to be dependent on oxidative stress per se. Potential cell signaling mechanisms ... include the mitogen activated protein kinase, c-Jun N-terminal Kinase and the Fas/Fas ligand pathways. During periods of epithelial loss and regeneration that occur in diseases such as asthma or during lung development, epithelial cells in the lung may be uniquely susceptible to death...

PMID:12162462 Persinger RL et al; Mol Cellular Biochem 234-235 (1-2): 71-80 (2002)


The biochemical mechanisms of nitrogen dioxide cellular injury ... One emphasizes lipid peroxidation, the other the oxidation of low molecular wt reducing substances & proteins. These need not be mutually exclusive. ... Nitrogen dioxide ... Initiate oxidation through free radicals ... Induction period ... Can be prolonged by vitamin E or other free radical scavenging agents. Polar nitrogen containing cmpd & peroxides are produced.

Clayton, G. D. and F. E. Clayton (eds.). Patty's Industrial Hygiene and Toxicology: Volume 2A, 2B, 2C: Toxicology. 3rd ed. New York: John Wiley Sons, 1981-1982., p. 4102


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