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Showing NP-Card for Hypochlorite (NP0086698)

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Record Information
Version1.0
Created at2022-05-11 16:28:30 UTC
Updated at2022-05-11 16:28:30 UTC
NP-MRD IDNP0086698
Secondary Accession NumbersNone
Natural Product Identification
Common NameHypochlorite
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0086698 (Hypochlorite)


  Mrv1652305221920522D          

  2  1  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
M  CHG  1   2  -1
M  END
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3D MOL for NP0086698 (Hypochlorite)

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3D SDF for NP0086698 (Hypochlorite)

  Mrv1652305221920522D          

  2  1  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <DATABASE_ID>
NP0086698

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[O-]Cl

> <INCHI_IDENTIFIER>
InChI=1S/ClO/c1-2/q-1

> <INCHI_KEY>
WQYVRQLZKVEZGA-UHFFFAOYSA-N

> <FORMULA>
ClO

> <MOLECULAR_WEIGHT>
51.452

> <EXACT_MASS>
50.963767329

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
3.1460209162753303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hypochlorite

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
0.31819389766666667

> <ALOGPS_LOGS>
0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.9270968931592

> <JCHEM_PKA_STRONGEST_BASIC>
-5.892487818932165

> <JCHEM_POLAR_SURFACE_AREA>
23.06

> <JCHEM_REFRACTIVITY>
7.5792

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.78e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hypochlorite

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0086698 (Hypochlorite)
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PDB for NP0086698 (Hypochlorite)
HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1 Cl   UNK     0       1.540   0.000   0.000  0.00  0.00          Cl+0
HETATM    2  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1                                                            
MASTER        0    0    0    0    0    0    0    0    2    0    2    0
END

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3D PDB for NP0086698 (Hypochlorite)
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SMILES for NP0086698 (Hypochlorite)
[O-]Cl
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INCHI for NP0086698 (Hypochlorite)
InChI=1S/ClO/c1-2/q-1
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View in JSmol
Synonyms
ValueSource
[ClO](-)ChEBI
ClO(-)ChEBI
HypochloritChEBI
Hypochlorous acidsMeSH
Hypochlorous acidMeSH
Chlorine oxide (clo1-)HMDB
Hypochlorite anionHMDB
Hypochlorite ionHMDB
Hypochlorous acid ion(1-)HMDB
Chemical FormulaClO
Average Mass51.4520 Da
Monoisotopic Mass50.96377 Da
IUPAC Namehypochlorite
Traditional Namehypochlorite
CAS Registry NumberNot Available
SMILES
[O-]Cl
InChI Identifier
InChI=1S/ClO/c1-2/q-1
InChI KeyWQYVRQLZKVEZGA-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchosFooDB
AnatidaeFooDB
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Bison bisonFooDB
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Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as non-metal hypochlorites. These are inorganic non-metallic compounds containing a hypochlorite as its largest oxoanion.
KingdomInorganic compounds  
Super ClassHomogeneous non-metal compounds  
ClassNon-metal oxoanionic compounds  
Sub ClassNon-metal hypochlorites  
Direct ParentNon-metal hypochlorites  
Alternative Parents
Substituents
  • Non-metal hypochlorite
    • 

  • Inorganic oxide
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
logP0.02ALOGPS
logP0.32ChemAxon
logS0.74ALOGPS
pKa (Strongest Acidic)7.93ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
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 IDDB11123  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB022391  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHypochlorite  
METLIN IDNot Available
PubChem Compound61739  
PDB IDNot Available
ChEBI ID29222  
Good Scents IDNot Available
References
General ReferencesNot Available