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Showing NP-Card for Sodium chlorite (NP0337447)

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Record Information
Version2.0
Created at2024-09-11 10:54:21 UTC
Updated at2024-09-11 10:54:21 UTC
NP-MRD IDNP0337447
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium chlorite
Description Sodium chlorite was first documented in 2013 (PMID: 21905903).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337447 (Sodium chlorite)


  Mrv0541 02241217292D          

  4  2  0  0  0  0            999 V2000
   -0.7107   -0.6274    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.7107    0.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0411    0.6274    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7107    0.2089    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
M  CHG  2   1   1   4  -1
M  END
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3D MOL for NP0337447 (Sodium chlorite)

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3D SDF for NP0337447 (Sodium chlorite)

  Mrv0541 02241217292D          

  4  2  0  0  0  0            999 V2000
   -0.7107   -0.6274    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.7107    0.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0411    0.6274    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7107    0.2089    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
M  CHG  2   1   1   4  -1
M  END
> <DATABASE_ID>
NP0337447

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/ClHO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1

> <INCHI_KEY>
UKLNMMHNWFDKNT-UHFFFAOYSA-M

> <FORMULA>
ClNaO2

> <MOLECULAR_WEIGHT>
90.442

> <EXACT_MASS>
89.948451626

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
3.912824005288482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium chlorite

> <JCHEM_LOGP>
0.17957803266666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.5703538868541544

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
9.0221

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sodium chlorite

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337447 (Sodium chlorite)
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PDB for NP0337447 (Sodium chlorite)
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      -1.327  -1.171   0.000  0.00  0.00          Na+1
HETATM    2  O   UNK     0       1.327   0.390   0.000  0.00  0.00           O+0
HETATM    3 Cl   UNK     0       0.077   1.171   0.000  0.00  0.00          Cl+0
HETATM    4  O   UNK     0      -1.327   0.390   0.000  0.00  0.00           O-1
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 NP0337447 (Sodium chlorite)
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SMILES for NP0337447 (Sodium chlorite)
[Na+].[O-][Cl]=O
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INCHI for NP0337447 (Sodium chlorite)
InChI=1S/ClHO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1
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View in JSmol
Synonyms
ValueSource
Chlorite sodiumChEBI
Chlorous acid, sodium saltChEBI
NaClO2ChEBI
NaO2CLChEBI
TextoneChEBI
Chemical FormulaClNaO2
Average Mass90.4420 Da
Monoisotopic Mass89.94845 Da
IUPAC Namesodium chlorite
Traditional Namesodium chlorite
CAS Registry NumberNot Available
SMILES
[Na+].[O-][Cl]=O
InChI Identifier
InChI=1S/ClHO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1
InChI KeyUKLNMMHNWFDKNT-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 chlorites. These are inorganic compounds in which the largest oxoanion is chlorite, 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 chlorites  
Direct ParentAlkali metal chlorites  
Alternative Parents
Substituents
  • Alkali metal chlorite
    • 

  • 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
logP0.18ChemAxon
pKa (Strongest Acidic)-4.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity9.02 m³·mol⁻¹ChemAxon
Polarizability3.91 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDB13210  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015390  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC19523  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSodium_chlorite  
METLIN IDNot Available
PubChem Compound24452  
PDB IDNot Available
ChEBI ID78667  
Good Scents IDNot Available
References
General References
  1. Kuroyama I, Osato S, Ogawa T: The bactericidal effects of an acidified sodium chlorite-containing oral moisturizing gel: a pilot study. J Oral Implantol. 2013 Dec;39(6):689-95. doi: 10.1563/AAID-JOI-D-11-00087. Epub  2011 Sep 9. [PubMed:21905903  ] 
  2. Romanovsky A, Djogovic D, Chin D: A case of sodium chlorite toxicity managed with concurrent renal replacement therapy and red cell exchange. J Med Toxicol. 2013 Mar;9(1):67-70. doi: 10.1007/s13181-012-0256-9. [PubMed:22996135  ] 
  3. Weller LD, Daeschel MA, Durham CA, Morrissey MT: Effects of water, sodium hypochlorite, peroxyacetic acid, and acidified sodium chlorite on in-shell hazelnuts inoculated with Salmonella enterica serovar Panama. J Food Sci. 2013 Dec;78(12):M1885-91. doi: 10.1111/1750-3841.12294. Epub 2013 Nov  26. [PubMed:24279902  ]