Record Information
Version1.0
Creation date2010-04-08 22:05:58 UTC
Update date2020-09-17 15:39:07 UTC
Primary IDFDB003811
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameNitrate
DescriptionNitrate, also known as nitric acid ion or nitrATE ion, belongs to the class of inorganic compounds known as non-metal nitrates. These are inorganic non-metallic compounds containing a nitrate as its largest oxoanion. Nitrate is a drug. Nitrate is an extremely weak basic (essentially neutral) compound (based on its pKa). Nitrate exists in all eukaryotes, ranging from yeast to humans. In humans, nitrate is involved in caffeine metabolism. Outside of the human body, Nitrate is found, on average, in the highest concentration within pineapples. Nitrate has also been detected, but not quantified in, several different foods, such as kai-lans, cereals and cereal products, black-eyed pea, shiitakes, and cashew nuts. This could make nitrate a potential biomarker for the consumption of these foods. Nitrate is a potentially toxic compound. The Nitrate carries a negative one formal charge. Nitrate ions can be toxic. Organic compounds containing the nitro functional group (which has the same formula and structure as the Nitrate save that one of the O2 atoms is replaced by the R group) are known as nitro compounds.
CAS Number14797-55-8
Structure
Thumb
Synonyms
SynonymSource
[NO3](-)ChEBI
NITRATE ionChEBI
Nitrate(1-)ChEBI
NO3(-)ChEBI
NO3ChEBI
NITRic acid ionGenerator
Nitric acid(1-)Generator
Nitric acidGenerator
Econazole nitrateHMDB
Femstat 3HMDB
GaniteHMDB
Gynazole-1HMDB
IsordilHMDB
Isosorbide dinitrateHMDB
SorbitrateHMDB
TrioxidonitrateHMDB
TrioxonitrateHMDB
NitratesHMDB
Nitrate ionbiospider
Nitrates, inorganic, n.o.s. [UN1447] [Oxidizer]biospider
Trioxidonitrate(1-)biospider
Trioxonitrate(1-)biospider
Predicted Properties
PropertyValueSource
logP0.84ChemAxon
pKa (Strongest Basic)-9.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area66.2 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity8.35 m³·mol⁻¹ChemAxon
Polarizability3.28 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaNO3
IUPAC namenitrate
InChI IdentifierInChI=1S/NO3/c2-1(3)4/q-1
InChI KeyNHNBFGGVMKEFGY-UHFFFAOYSA-N
Isomeric SMILES[O-][N+]([O-])=O
Average Molecular Weight62.0049
Monoisotopic Molecular Weight61.987817871
Classification
Description Belongs to the class of inorganic compounds known as non-metal nitrates. These are inorganic non-metallic compounds containing a nitrate as its largest oxoanion.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassNon-metal oxoanionic compounds
Sub ClassNon-metal nitrates
Direct ParentNon-metal nitrates
Alternative Parents
Substituents
  • Non-metal nitrate
  • Inorganic oxide
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
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)splash10-03di-9000000000-62b6946f773f2794ce2bSpectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)splash10-03dj-9000000000-b705d64f017cd9970bcbSpectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)splash10-03di-9000000000-a03d650125e7c3c9631aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-6d9d3ad97d4b8f473d63Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-30aa91b9c1649e1a8e72Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9000000000-8ec454185b5a5da7b125Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dj-9000000000-4de59f98968f9eaff499Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-9000000000-272e3456c62a5f032c8cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-9000000000-2325ea6feac64f6d9cbdSpectrum
NMRNot Available
ChemSpider ID918
ChEMBL IDNot Available
KEGG Compound IDC00244
Pubchem Compound ID943
Pubchem Substance IDNot Available
ChEBI ID17632
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB02878
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNITRATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNO3
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNitrate
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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).