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Showing NP-Card for Sodium hypochlorite (NP0337391)

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Record Information
Version2.0
Created at2024-09-11 10:38:20 UTC
Updated at2024-09-11 10:38:20 UTC
NP-MRD IDNP0337391
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium hypochlorite
Description Sodium hypochlorite was first documented in 2014 (PMID: 23011474).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337391 (Sodium hypochlorite)


  Mrv0541 02241217172D          

  3  1  0  0  0  0            999 V2000
   -0.3606   -0.6006    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.3606    0.1999    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3606    0.6006    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
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3D MOL for NP0337391 (Sodium hypochlorite)

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3D SDF for NP0337391 (Sodium hypochlorite)

  Mrv0541 02241217172D          

  3  1  0  0  0  0            999 V2000
   -0.3606   -0.6006    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.3606    0.1999    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3606    0.6006    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
NP0337391

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/ClO.Na/c1-2;/q-1;+1

> <INCHI_KEY>
SUKJFIGYRHOWBL-UHFFFAOYSA-N

> <FORMULA>
ClNaO

> <MOLECULAR_WEIGHT>
74.442

> <EXACT_MASS>
73.953537004

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
3.146020916275331

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium hypochlorite

> <JCHEM_LOGP>
0.31819389766666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.130967255257815

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9285149225502325

> <JCHEM_POLAR_SURFACE_AREA>
23.06

> <JCHEM_REFRACTIVITY>
7.5792

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sodium hypochlorite

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337391 (Sodium hypochlorite)
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PDB for NP0337391 (Sodium hypochlorite)
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      -0.673  -1.121   0.000  0.00  0.00          Na+1
HETATM    2  O   UNK     0      -0.673   0.373   0.000  0.00  0.00           O-1
HETATM    3 Cl   UNK     0       0.673   1.121   0.000  0.00  0.00          Cl+0
CONECT    2    3                                                            
CONECT    3    2                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    2    0
END

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3D PDB for NP0337391 (Sodium hypochlorite)
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SMILES for NP0337391 (Sodium hypochlorite)
[Na+].[O-]Cl
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INCHI for NP0337391 (Sodium hypochlorite)
InChI=1S/ClO.Na/c1-2;/q-1;+1
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View in JSmol
Synonyms
ValueSource
Hypochlorite sodiumChEBI
Hypochlorous acid, sodium saltChEBI
NaClOChEBI
NaOClChEBI
Sodium oxychlorideChEBI
TexantKegg
CloroxMeSH
Hypochlorite, sodiumMeSH
Sodium hypochlorite (solution)MeSH
AntiforminMeSH
Chemical FormulaClNaO
Average Mass74.4420 Da
Monoisotopic Mass73.95354 Da
IUPAC Namesodium hypochlorite
Traditional Namesodium hypochlorite
CAS Registry NumberNot Available
SMILES
[Na+].[O-]Cl
InChI Identifier
InChI=1S/ClO.Na/c1-2;/q-1;+1
InChI KeySUKJFIGYRHOWBL-UHFFFAOYSA-N
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 hypochlorites. These are inorganic compounds in which the largest oxoanion is hypochlorite, 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 hypochlorites  
Direct ParentAlkali metal hypochlorites  
Alternative Parents
Substituents
  • Alkali metal hypochlorite
    • 

  • 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
logP0.32ChemAxon
pKa (Strongest Acidic)10.13ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.06 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity7.58 m³·mol⁻¹ChemAxon
Polarizability3.15 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDBSALT001517  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015395  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSodium_hypochlorite  
METLIN IDNot Available
PubChem Compound24340  
PDB IDNot Available
ChEBI ID32146  
Good Scents IDNot Available
References
General References
  1. Gulsahi K, Tirali RE, Cehreli SB, Karahan ZC, Uzunoglu E, Sabuncuoglu B: The effect of temperature and contact time of sodium hypochlorite on human roots infected with Enterococcus faecalis and Candida albicans. Odontology. 2014 Jan;102(1):36-41. doi: 10.1007/s10266-012-0086-x. Epub 2012 Sep  26. [PubMed:23011474  ] 
  2. Jayahari NK, Niranjan NT, Kanaparthy A: The efficacy of passion fruit juice as an endodontic irrigant compared with sodium hypochlorite solution: an in vitro study. J Investig Clin Dent. 2014 May;5(2):154-60. doi: 10.1111/jicd.12023. Epub 2013  Jan 25. [PubMed:23355285  ] 
  3. Macedo RG, Verhaagen B, Wesselink PR, Versluis M, van der Sluis LW: Influence of refreshment/activation cycles and temperature rise on the reaction rate of sodium hypochlorite with bovine dentine during ultrasonic activated irrigation. Int Endod J. 2014 Feb;47(2):147-54. doi: 10.1111/iej.12125. Epub 2013 May 24. [PubMed:23701220  ] 
  4. Silva e Souza PA, das Dores RS, Tartari T, Pinheiro TP, Tuji FM, Silva e Souza MH Jr: Effects of sodium hypochlorite associated with EDTA and etidronate on apical root transportation. Int Endod J. 2014 Jan;47(1):20-5. doi: 10.1111/iej.12118. Epub 2013 May 27. [PubMed:23710836  ]