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Showing NP-Card for Chlorite (NP0086864)

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Record Information
Version1.0
Created at2022-05-11 16:33:08 UTC
Updated at2022-05-11 16:33:08 UTC
NP-MRD IDNP0086864
Secondary Accession NumbersNone
Natural Product Identification
Common NameChlorite
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0086864 (Chlorite)


  Mrv1652305221920562D          

  3  2  0  0  0  0            999 V2000
    2.4750   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
M  CHG  1   2  -1
M  END
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3D MOL for NP0086864 (Chlorite)

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3D SDF for NP0086864 (Chlorite)

  Mrv1652305221920562D          

  3  2  0  0  0  0            999 V2000
    2.4750   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
M  CHG  1   2  -1
M  END
> <DATABASE_ID>
NP0086864

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[O-][Cl]=O

> <INCHI_IDENTIFIER>
InChI=1S/ClHO2/c2-1-3/h(H,2,3)/p-1

> <INCHI_KEY>
QBWCMBCROVPCKQ-UHFFFAOYSA-M

> <FORMULA>
ClO2

> <MOLECULAR_WEIGHT>
67.452

> <EXACT_MASS>
66.958681951

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
3.9128240052884733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
chlorite

> <ALOGPS_LOGP>
-0.91

> <JCHEM_LOGP>
0.17957803266666666

> <ALOGPS_LOGS>
0.77

> <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

> <ALOGPS_SOLUBILITY>
5.02e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorite

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0086864 (Chlorite)
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PDB for NP0086864 (Chlorite)
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       4.620  -0.000   0.000  0.00  0.00          Cl+0
HETATM    2  O   UNK     0       3.080  -0.000   0.000  0.00  0.00           O-1
HETATM    3  O   UNK     0       6.160   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END

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3D PDB for NP0086864 (Chlorite)
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SMILES for NP0086864 (Chlorite)
[O-][Cl]=O
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INCHI for NP0086864 (Chlorite)
InChI=1S/ClHO2/c2-1-3/h(H,2,3)/p-1
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View in JSmol
Synonyms
ValueSource
[ClO2](-)ChEBI
ClO2(-)ChEBI
Sodium chloriteMeSH
DioxidochlorateHMDB
Chemical FormulaClO2
Average Mass67.4520 Da
Monoisotopic Mass66.95868 Da
IUPAC Namechlorite
Traditional Namechlorite
CAS Registry NumberNot Available
SMILES
[O-][Cl]=O
InChI Identifier
InChI=1S/ClHO2/c2-1-3/h(H,2,3)/p-1
InChI KeyQBWCMBCROVPCKQ-UHFFFAOYSA-M
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Bison bisonFooDB
Bos taurusFooDB
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 chlorites. These are inorganic non-metallic compounds containing a chlorite as its largest oxoanion.
KingdomInorganic compounds  
Super ClassHomogeneous non-metal compounds  
ClassNon-metal oxoanionic compounds  
Sub ClassNon-metal chlorites  
Direct ParentNon-metal chlorites  
Alternative Parents
Substituents
  • Non-metal chlorite
    • 

  • 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
logP-0.91ALOGPS
logP0.18ChemAxon
logS0.77ALOGPS
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 IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB022834  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkChlorite  
METLIN IDNot Available
PubChem Compound197148  
PDB IDNot Available
ChEBI ID17441  
Good Scents IDNot Available
References
General ReferencesNot Available