Record Information
Version1.0
Creation date2011-09-21 00:24:05 UTC
Update date2019-11-26 03:21:07 UTC
Primary IDFDB023064
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameNitrite
DescriptionA nitrite compound is either a salt or an ester of nitrous acid. Sodium nitrite is used for the curing of meat because it prevents bacterial growth and, in a reaction with the meat's myoglobin, gives the product a desirable dark red color. Nitrite can be reduced to nitric oxide or ammonia by many species of bacteria. Under hypoxic conditions, nitrite may release nitric oxide, which causes potent vasodilation. Several mechanisms for nitrite conversion to NO have been described including enzymatic reduction by xanthine oxidoreductase, the mitochondria, and NO synthase (NOS), as well as nonenzymatic acidic disproportionation. -- Wikipedia [HMDB]. Nitrite is found in many foods, some of which are mixed nuts, date, sago palm, and skunk currant.
CAS Number14797-65-0
Structure
Thumb
Synonyms
SynonymSource
[NO2](-)ChEBI
NitritChEBI
Nitrite anionChEBI
NITRITE ionChEBI
Nitrite(1-)ChEBI
Nitrous acid, ion(1-)ChEBI
NO2(-)ChEBI
NO2ChEBI
Nitrogen dioxideHMDB
Nitrogen dioxide ionHMDB
Nitrogen peroxide ionHMDB
NitritesMeSH
Nitritehmdb
Nitrite ionhmdb
Predicted Properties
PropertyValueSource
logP0.17ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.49 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity7.6 m³·mol⁻¹ChemAxon
Polarizability2.44 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaNO2
IUPAC namenitrite
InChI IdentifierInChI=1S/HNO2/c2-1-3/h(H,2,3)/p-1
InChI KeyIOVCWXUNBOPUCH-UHFFFAOYSA-M
Isomeric SMILES[O-]N=O
Average Molecular Weight46.0055
Monoisotopic Molecular Weight45.992903249
Classification
Description Belongs to the class of inorganic compounds known as non-metal nitrites. These are inorganic non-metallic compounds containing a nitrite as its largest oxoanion.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassNon-metal oxoanionic compounds
Sub ClassNon-metal nitrites
Direct ParentNon-metal nitrites
Alternative Parents
Substituents
  • Non-metal nitrite
  • Inorganic nitrite
  • Inorganic oxide
Molecular FrameworkNot Available
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated)splash10-0007-9000000000-9cf82c70d7bc0883ea952012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)splash10-0005-9000000000-e52588fd7e5b6989584d2012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)splash10-0007-9000000000-891acfcb7562d98759392012-07-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-645e359bc80d5aa4b79c2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-8f23cda5bea4e48faa3f2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-1fb269844805a75ef6e02016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004l-9000000000-7f790e8583f587fca9112016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002f-9000000000-56ab494b1ac536bd3a402016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004l-9000000000-deccaf83623fc95714a82016-09-12View Spectrum
NMRNot Available
ChemSpider ID921
ChEMBL IDNot Available
KEGG Compound IDC00088
Pubchem Compound ID946
Pubchem Substance IDNot Available
ChEBI ID16301
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB02786
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNO2
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNitrite
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference