Peroxynitrite (CHEM035357)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 05:41:18 UTC
Update Date2016-11-09 01:21:18 UTC
Accession NumberCHEM035357
Identification
Common NamePeroxynitrite
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
[NO(OOH)]ChEBI
HNO(O2)ChEBI
[No(oo)](-)HMDB
PeroxonitriteHMDB
(-)OxoperoxonitrateHMDB
(1-)OxidoperoxidonitrateHMDB
AzoperoxoiteHMDB
PernitriteHMDB
PeroxynitrateHMDB
Peroxynitrosyl (NO3)HMDB
Acid, peroxynitrousHMDB
PeroxynitritesHMDB
PeroxonitritesHMDB
Peroxynitrous acidsHMDB
Peroxynitrous acidHMDB
Peroxynitrous acid, potassium saltHMDB
Acids, peroxynitrousHMDB
PeroxynitriteMeSH
Chemical FormulaNO3
Average Molecular Mass62.005 g/mol
Monoisotopic Mass61.988 g/mol
CAS Registry Number19059-14-4
IUPAC Namehydroxy nitrite
Traditional Nameperoxynitrous acid
SMILES[O-]ON=O
InChI IdentifierInChI=1S/HNO3/c2-1-4-3/h3H/p-1
InChI KeyCMFNMSMUKZHDEY-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of inorganic compounds known as non-metal peroxynitrites. These are inorganic non-metallic compounds containing a peroxynitrite as its largest oxoanion.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassNon-metal oxoanionic compounds
Sub ClassNon-metal peroxynitrites
Direct ParentNon-metal peroxynitrites
Alternative Parents
Substituents
  • Non-metal peroxynitrite
  • Inorganic nitrite
  • Inorganic oxide
Molecular FrameworkNot Available
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
logP0.32ChemAxon
pKa (Strongest Acidic)6.55ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area58.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity10.07 m³·mol⁻¹ChemAxon
Polarizability3.64 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-443746556ab5ddacacadSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-9a031d53f6433a211bcbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002b-9000000000-be87841dd4947fc1cd64Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-9000000000-9914f528ef3fe70f2c16Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-9000000000-3d79816b8d0b30ca5710Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-9000000000-587cdf7700b936c20a05Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-253295f4073d2376f7cdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-db88b76918368d52a797Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dj-9000000000-3d568fcf3dff4beeabf0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-9000000000-8c9248f9c4b7a86e3459Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-9000000000-8c9248f9c4b7a86e3459Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-9000000000-8c9248f9c4b7a86e3459Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0002179
FooDB IDFDB022889
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkPeroxynitrite
Chemspider ID109951
ChEBI ID25942
PubChem Compound ID123349
Kegg Compound IDC16845
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Niles, Jacquin C.; Wishnok, John S.; Tannenbaum, Steven R. A novel nitration product formed during the reaction of peroxynitrite with 2',3',5'-tri-O-acetyl-7,8-dihydro-8-oxoguanosine: N-nitro-N'-[1-(2,3,5-tri-O-acetyl-beta-D-erythro-pentofuranosyl)- 2, 4-dioxoimidazolidin-5-ylidene]guanidine. Chem Res Toxicol. 2000 May;13(5):390-6.
2. Calabrese V, Scapagnini G, Ravagna A, Bella R, Butterfield DA, Calvani M, Pennisi G, Giuffrida Stella AM: Disruption of thiol homeostasis and nitrosative stress in the cerebrospinal fluid of patients with active multiple sclerosis: evidence for a protective role of acetylcarnitine. Neurochem Res. 2003 Sep;28(9):1321-8.
3. Calabrese V, Scapagnini G, Ravagna A, Bella R, Foresti R, Bates TE, Giuffrida Stella AM, Pennisi G: Nitric oxide synthase is present in the cerebrospinal fluid of patients with active multiple sclerosis and is associated with increases in cerebrospinal fluid protein nitrotyrosine and S-nitrosothiols and with changes in glutathione levels. J Neurosci Res. 2002 Nov 15;70(4):580-7.
4. Olas B, Nowak P, Wachowicz B: Resveratrol protects against peroxynitrite-induced thiol oxidation in blood platelets. Cell Mol Biol Lett. 2004;9(4A):577-87.