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Showing NP-Card for Sodium nitrite (NP0334832)

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Record Information
Version2.0
Created at2024-09-10 22:41:12 UTC
Updated at2024-09-10 22:41:13 UTC
NP-MRD IDNP0334832
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium nitrite
DescriptionNitrous acid, also known as NANO2 or natrium nitrit, belongs to the class of inorganic compounds known as alkali metal nitrites. These are inorganic compounds in which the largest oxoanion is nitrite, and in which the heaviest atom not in an oxoanion is an alkali metal. Nitrous acid is a drug which is used for sequential use with sodium thiosulfate for the treatment of acute cyanide poisoning that is judged to be life-threatening [fda label]. Nitrite poisoning causes methemoglobinemia. Nitrite can be oxidized to nitrate by oxyhemoglobin. Nitrous acid is an extremely weak basic (essentially neutral) compound (based on its pKa). In humans, nitrous acid is involved in nitric oxide signaling pathway. Sodium nitrite may also be used in organic synthesis, in dyeing and printing textile fabrics, in photography, as a laboratory reagent and a corrosion inhibitor, and in the manufacture of rubber chemicals. Outside of the human body, Nitrous acid has been detected, but not quantified in, fishes. This could make nitrous acid a potential biomarker for the consumption of these foods. Sodium nitrite was first documented in 2014 (PMID: 24200576). Nitrous acid is a potentially toxic compound (PMID: 24266433) (PMID: 24333935) (PMID: 24363302) (PMID: 24535441).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334832 (Sodium nitrite)


  Mrv0541 02241205142D          

  4  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.1214    0.1375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
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3D MOL for NP0334832 (Sodium nitrite)

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3D SDF for NP0334832 (Sodium nitrite)

  Mrv0541 02241205142D          

  4  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.1214    0.1375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
NP0334832

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].[O-]N=O

> <INCHI_IDENTIFIER>
InChI=1S/HNO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1

> <INCHI_KEY>
LPXPTNMVRIOKMN-UHFFFAOYSA-M

> <FORMULA>
NNaO2

> <MOLECULAR_WEIGHT>
68.9953

> <EXACT_MASS>
68.982672924

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
2.4448587770475987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium nitrite

> <JCHEM_LOGP>
0.166137638

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.320000070774052

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4679102843579623

> <JCHEM_POLAR_SURFACE_AREA>
52.49

> <JCHEM_REFRACTIVITY>
7.6

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sodium nitrite

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334832 (Sodium nitrite)
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PDB for NP0334832 (Sodium nitrite)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Na   UNK     0       0.000   0.000   0.000  0.00  0.00          Na+1
HETATM    2  O   UNK     0       3.960   0.257   0.000  0.00  0.00           O-1
HETATM    3  N   UNK     0       5.294  -0.513   0.000  0.00  0.00           N+0
HETATM    4  O   UNK     0       6.627   0.257   0.000  0.00  0.00           O+0
CONECT    2    3                                                            
CONECT    3    2    4                                                       
CONECT    4    3                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    4    0
END

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3D PDB for NP0334832 (Sodium nitrite)
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SMILES for NP0334832 (Sodium nitrite)
[Na+].[O-]N=O
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INCHI for NP0334832 (Sodium nitrite)
InChI=1S/HNO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1
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View in JSmol
Synonyms
ValueSource
NaNO2ChEBI
Natrium nitritChEBI
Nitrite de sodiumChEBI
Nitrito sodicoChEBI
Nitrite, sodiumMeSH
Chemical FormulaNNaO2
Average Mass68.9953 Da
Monoisotopic Mass68.98267 Da
IUPAC Namesodium nitrite
Traditional Namesodium nitrite
CAS Registry NumberNot Available
SMILES
[Na+].[O-]N=O
InChI Identifier
InChI=1S/HNO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1
InChI KeyLPXPTNMVRIOKMN-UHFFFAOYSA-M
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as alkali metal nitrites. These are inorganic compounds in which the largest oxoanion is nitrite, and in which the heaviest atom not in an oxoanion is an alkali metal.
KingdomInorganic compounds  
Super ClassMixed metal/non-metal compounds  
ClassAlkali metal oxoanionic compounds  
Sub ClassAlkali metal nitrites  
Direct ParentAlkali metal nitrites  
Alternative Parents
Substituents
  • Alkali metal nitrite
    • 

  • Inorganic nitrite
    • 

  • Inorganic sodium salt
    • 

  • Inorganic oxide
    • 

  • Inorganic salt
Molecular FrameworkNot Available
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.17ChemAxon
pKa (Strongest Acidic)3.32ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-1ChemAxon
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
HMDB IDNot Available
DrugBank IDDB09112  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015435  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSodium_nitrite  
METLIN IDNot Available
PubChem Compound24269  
PDB IDNot Available
ChEBI ID78870  
Good Scents IDNot Available
References
General References
  1. De Mey E, De Klerck K, De Maere H, Dewulf L, Derdelinckx G, Peeters MC, Fraeye I, Vander Heyden Y, Paelinck H: The occurrence of N-nitrosamines, residual nitrite and biogenic amines in commercial dry fermented sausages and evaluation of their occasional relation. Meat Sci. 2014 Feb;96(2 Pt A):821-8. doi: 10.1016/j.meatsci.2013.09.010. Epub  2013 Sep 20. [PubMed:24200576  ] 
  2. Sohn CH, Seo DW, Ryoo SM, Lee JH, Kim WY, Lim KS, Oh BJ: Life-threatening methemoglobinemia after unintentional ingestion of antifreeze admixtures containing sodium nitrite in the construction sites. Clin Toxicol (Phila). 2014 Jan;52(1):44-7. doi: 10.3109/15563650.2013.863327.  Epub 2013 Nov 25. [PubMed:24266433  ] 
  3. Tang Y, Guo Y, Zhang L, Cai J, Yang P: A novel electrochemical biosensor for monitoring protein nitration damage affected by NaNO2/hemin/H2O2. Biosens Bioelectron. 2014 Apr 15;54:628-33. doi: 10.1016/j.bios.2013.11.052. Epub  2013 Nov 27. [PubMed:24333935  ] 
  4. Mohler ER 3rd, Hiatt WR, Gornik HL, Kevil CG, Quyyumi A, Haynes WG, Annex BH: Sodium nitrite in patients with peripheral artery disease and diabetes mellitus: safety, walking distance and endothelial function. Vasc Med. 2014 Feb;19(1):9-17. doi: 10.1177/1358863X13515043. Epub 2013 Dec 20. [PubMed:24363302  ] 
  5. Truong GT, Schroder HJ, Liu T, Zhang M, Kanda E, Bragg S, Power GG, Blood AB: Role of nitrite in regulation of fetal cephalic circulation in sheep. J Physiol. 2014 Apr 15;592(8):1785-94. doi: 10.1113/jphysiol.2013.269340. Epub  2014 Feb 17. [PubMed:24535441  ]