Nitrate (CHEM000189)

Record Information
Version1.0
Creation Date2009-03-06 18:58:18 UTC
Update Date2026-05-14 19:39:47 UTC
Accession NumberCHEM000189
Identification
Common NameNitrate
ClassSmall Molecule
Description
In inorganic chemistry, a nitrate is a salt of nitric acid. In organic chemistry the esters of nitric acid and various alcohols are called nitrates. The nitrate ion is a polyatomic anion with the empirical formula NO3- and a molecular mass of 62.01 daltons; it consists of one central nitrogen atom surrounded by three identical oxygen atoms in a trigonal planar arrangement. The nitrate ion carries a negative one formal charge. Nitrates should not be confused with nitrites, the salts of nitrous acid. Organic compounds containing the nitro functional group (which has the same formula and structure as the nitrate ion save that one of the O2 atoms is replaced by the R group) are known as nitro compounds. Nitrate ions can be toxic. In particular, nitrate toxicosis in humans occurs through enterohepatic metabolism of nitrates to ammonia, with nitrite being an intermediate. Nitrites oxidize the iron atoms in hemoglobin from Ferrous Iron (2+) to Ferric Iron (3+), rendering it unable to carry oxygen. This condition is called methemoglobinemia and can lead to a lack of oxygen in tissues. Methemoglobinemia can be treated with methylene blue. -- Wikipedia.
Contaminant Sources
  • FooDB Chemicals
  • HMDB Contaminants - Urine
  • HPV EPA Chemicals
  • T3DB toxins
Contaminant Type
  • Food Toxin
  • Household Toxin
  • Inorganic Compound
  • Metabolite
  • Natural Compound
  • Nitrate
  • Nitrite
  • Non-Metal
  • Pesticide
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
[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
NitratesMeSH, HMDB
Chemical FormulaNO3
Average Molecular Mass62.005 g/mol
Monoisotopic Mass61.988 g/mol
CAS Registry Number14797-55-8
IUPAC Namenitrate
Traditional Namenitrate
SMILES[O-][N+]([O-])=O
InChI IdentifierInChI=1S/NO3/c2-1(3)4/q-1
InChI KeyNHNBFGGVMKEFGY-UHFFFAOYSA-N
Chemical Taxonomy
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
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid LocationsNot Available
Tissue Locations
  • Adipose Tissue
  • Bladder
  • Epidermis
  • Fibroblasts
  • Heart
  • Intestine
  • Kidney
  • Lung
  • Myelin
  • Nerve Cells
  • Neuron
  • Pancreas
  • Platelet
  • Skeletal Muscle
  • Spleen
  • Stratum Corneum
  • Testes
  • Thyroid Gland
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting Point73°C (163.4°F)
Boiling PointNot Available
SolubilityNot Available
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
Spectra
Spectra
Toxicity Profile
Route of ExposureOral (18) ; inhalation (18)
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. (2, 19)
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. (18)
Toxicity ValuesLD50: 138 ppm over 30 minutes (Inhalation, Rat) (1)
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Ingested nitrate or nitrite under conditions that result in endogenous nitrosation is probably carcinogenic to humans (Group 2A). (16)
Uses/SourcesNitrates and nitrites are naturally produced and may also be found in pesticides. Exposure usually occurs from contact with contaminated soil, food water. Nitrates may also be found in certain drugs. (18)
Minimum Risk LevelNot Available
Health EffectsNitrate and nitrite poisoning causes methemoglobinemia. Nitrites may cause pregnancy complications and developmental effects. They may also be carcinogenic. (18)
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. (18)
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. (19)
Concentrations
Not Available
External Links
DrugBank IDDBMET01481
HMDB IDHMDB0002878
FooDB IDFDB003811
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNITRATE
METLIN ID3208
PDB IDNot Available
Wikipedia LinkNitrate
Chemspider ID918
ChEBI ID17632
PubChem Compound ID943
Kegg Compound IDC00244
YMDB IDYMDB00981
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSLink
General References
1. Rachid MA, Camargos ER, Barcellos L, Marques CA, Chiari E, Huang H, Tanowitz HB, Teixeira MM, Machado CR: Blockade of endothelin ET(A)/ET(B) receptors favors a role for endothelin during acute Trypanosoma cruzi infection in rats. Microbes Infect. 2006 Jul;8(8):2113-9. Epub 2006 Jun 6.
2. Susilo R, Korting HC, Strauss UP, Menke G, Schuster O, Menke A: Rate and extent of percutaneous absorption of sertaconazole nitrate after topical administration. Arzneimittelforschung. 2005;55(6):338-42.
3. Miyado T, Tanaka Y, Nagai H, Takeda S, Saito K, Fukushi K, Yoshida Y, Wakida S, Niki E: Simultaneous determination of nitrate and nitrite in biological fluids by capillary electrophoresis and preliminary study on their determination by microchip capillary electrophoresis. J Chromatogr A. 2004 Oct 8;1051(1-2):185-91.
4. Mitsui T, Kondo T: Assessing nitrate metabolism in the intestinal tract by measuring breath nitric oxide and nitrous oxide, and its clinical significance. Clin Chim Acta. 2002 May 7;319(1):57-62.
5. Boll MC, Alcaraz-Zubeldia M, Montes S, Murillo-Bonilla L, Rios C: Raised nitrate concentration and low SOD activity in the CSF of sporadic ALS patients. Neurochem Res. 2003 May;28(5):699-703.
6. Goncalves J, Wasif N, Esposito D, Coico JM, Schwartz B, Higgins PJ, Bockman RS, Staiano-Coico L: Gallium nitrate accelerates partial thickness wound repair and alters keratinocyte integrin expression to favor a motile phenotype. J Surg Res. 2002 Apr;103(2):134-40.
7. Ceregrzyn M, Kamata T, Yajima T, Kuwahara A: Biphasic alterations in gastrointestinal transit following endotoxaemia in mice. Neurogastroenterol Motil. 2001 Dec;13(6):605-13.
8. Bories C, Scherman E, Bories PN: Serum and tissue nitrate levels in murine visceral leishmaniasis correlate with parasite load but not with host protection. Trans R Soc Trop Med Hyg. 1997 Jul-Aug;91(4):433-6.
9. Parslow RC, McKinney PA, Law GR, Staines A, Williams R, Bodansky HJ: Incidence of childhood diabetes mellitus in Yorkshire, northern England, is associated with nitrate in drinking water: an ecological analysis. Diabetologia. 1997 May;40(5):550-6.
10. Tajtakova M, Langer P, Semanova Z, Tomkova Z, Szokeova E, Majoros J, Petrovicova J, Veseliny E: [Nitrate contaminated drinking water from private wells has an impact on the size and functional state of the thyroid gland in schoolchildren]. Vnitr Lek. 2000 Nov;46(11):764-7.
11. Weyer PJ, Cerhan JR, Kross BC, Hallberg GR, Kantamneni J, Breuer G, Jones MP, Zheng W, Lynch CF: Municipal drinking water nitrate level and cancer risk in older women: the Iowa Women's Health Study. Epidemiology. 2001 May;12(3):327-38.
12. Mukhopadhyay S, Ghosh D, Chatterjee A, Sinha S, Tripathy S, Chandra AK: Evaluation of possible goitrogenic and anti-thyroidal effect of nitrate, a potential environmental pollutant. Indian J Physiol Pharmacol. 2005 Jul-Sep;49(3):284-8.
13. Tsikas D: Methods of quantitative analysis of the nitric oxide metabolites nitrite and nitrate in human biological fluids. Free Radic Res. 2005 Aug;39(8):797-815.