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Showing NP-Card for Chlorine oxide (NP0337769)

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Record Information
Version2.0
Created at2024-09-11 12:22:12 UTC
Updated at2024-09-11 12:22:13 UTC
NP-MRD IDNP0337769
Secondary Accession NumbersNone
Natural Product Identification
Common NameChlorine oxide
DescriptionChlorine oxide, also known as (oclo)(.) Or [clo2](.), 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. Chlorine oxide is possibly neutral.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337769 (Chlorine oxide)


  Mrv1652307031705292D          

  3  2  0  0  0  0            999 V2000
    0.7145   -0.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  2  0  0  0  0
M  RAD  1   2   2
M  END
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3D MOL for NP0337769 (Chlorine oxide)

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3D SDF for NP0337769 (Chlorine oxide)

  Mrv1652307031705292D          

  3  2  0  0  0  0            999 V2000
    0.7145   -0.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  2  0  0  0  0
M  RAD  1   2   2
M  END
> <DATABASE_ID>
NP0337769

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=[Cl]=O

> <INCHI_IDENTIFIER>
InChI=1S/ClO2/c2-1-3

> <INCHI_KEY>
OSVXSBDYLRYLIG-UHFFFAOYSA-N

> <FORMULA>
ClO2

> <MOLECULAR_WEIGHT>
67.45

> <EXACT_MASS>
66.9586819

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
3.786545742629145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
chloryl

> <ALOGPS_LOGP>
-1.28

> <JCHEM_LOGP>
0.26456337466666663

> <ALOGPS_LOGS>
0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
9.0221

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.72e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorine dioxide

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337769 (Chlorine oxide)
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PDB for NP0337769 (Chlorine oxide)
HEADER    PROTEIN                                 03-JUL-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUL-17         0                                  
HETATM    1  O   UNK     0       1.334  -0.257   0.000  0.00  0.00           O+0
HETATM    2 Cl   UNK     0       0.000   0.513   0.000  0.00  0.00          Cl+0
HETATM    3  O   UNK     0      -1.334  -0.257   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END

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3D PDB for NP0337769 (Chlorine oxide)
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SMILES for NP0337769 (Chlorine oxide)
O=[Cl]=O
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INCHI for NP0337769 (Chlorine oxide)
InChI=1S/ClO2/c2-1-3
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View in JSmol
Synonyms
ValueSource
(OClO)(.)ChEBI
[ClO2](.)ChEBI
Chlorine dioxideChEBI
Chlorine peroxideChEBI
O2CL(.)ChEBI
Chlorine oxide (clo2)HMDB
Chlorine oxide?HMDB
ChloroperoxylHMDB
Chlorous acidHMDB
e926HMDB
MicroClearMeSH
RenNew-DMeSH
TristelMeSH
Chlorine dioxide, 17O-labeledMeSH
Chlorine dioxide, 35CL-labeledMeSH
Chlorine dioxide, 37CL-labeledMeSH
AseptrolMeSH
DioxiClearMeSH
Chlorine dioxide, 37CL,1-(18)O-labeledMeSH
AlcideMeSH
Chlorine dioxide, 35CL,1-(18)O-labeledMeSH
Chlorine dioxide, monohydrateMeSH
Chemical FormulaClO2
Average Mass67.4500 Da
Monoisotopic Mass66.95868 Da
IUPAC Namechloryl
Traditional Namechlorine dioxide
CAS Registry NumberNot Available
SMILES
O=[Cl]=O
InChI Identifier
InChI=1S/ClO2/c2-1-3
InChI KeyOSVXSBDYLRYLIG-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 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-1.3ALOGPS
logP0.26ChemAxon
logS0.99ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity9.02 m³·mol⁻¹ChemAxon
Polarizability3.79 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0034826  
DrugBank IDDB12453  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013387  
KNApSAcK IDNot Available
Chemspider ID23251  
KEGG Compound IDC18368  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkChlorine dioxide  
METLIN IDNot Available
PubChem Compound24870  
PDB IDNot Available
ChEBI ID29415  
Good Scents IDNot Available
References
General ReferencesNot Available