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Showing metabocard for Chlorine oxide (HMDB0034826)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:45:18 UTC
Update Date2022-03-07 02:54:14 UTC
HMDB IDHMDB0034826
Secondary Accession Numbers
  • HMDB34826
Metabolite 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. Based on a literature review a significant number of articles have been published on Chlorine oxide.
Structure
Data?1563862621
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034826 (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 HMDB0034826 (Chlorine oxide)

HMDB0034826
     RDKit          3D
Chlorine oxide
  3  2  0  0  0  0  0  0  0  0999 V2000
   -1.3915   -0.3226   -0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.0025    0.6435   -0.0000 Cl  0  0  0  0  0  2  0  0  0  0  0  0
    1.3940   -0.3209    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
M  CHG  2   1  -1   2   1
M  RAD  1   3   2
M  END
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3D SDF for HMDB0034826 (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>
HMDB0034826

> <DATABASE_NAME>
hmdb

> <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 HMDB0034826 (Chlorine oxide)

HMDB0034826
     RDKit          3D
Chlorine oxide
  3  2  0  0  0  0  0  0  0  0999 V2000
   -1.3915   -0.3226   -0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.0025    0.6435   -0.0000 Cl  0  0  0  0  0  2  0  0  0  0  0  0
    1.3940   -0.3209    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
M  CHG  2   1  -1   2   1
M  RAD  1   3   2
M  END
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PDB for HMDB0034826 (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 HMDB0034826 (Chlorine oxide)

COMPND    HMDB0034826
HETATM    1  O1  UNL     1      -1.392  -0.323  -0.000  1.00  0.00           O1-
HETATM    2 CL1  UNL     1      -0.002   0.643  -0.000  1.00  0.00          CL1+
HETATM    3  O2  UNL     1       1.394  -0.321   0.000  1.00  0.00           O  
CONECT    1    2
CONECT    2    3
END
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SMILES for HMDB0034826 (Chlorine oxide)

O=[Cl]=O
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INCHI for HMDB0034826 (Chlorine oxide)

InChI=1S/ClO2/c2-1-3
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View in JSmolView Stereo Labels
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 Molecular Weight67.45
Monoisotopic Molecular Weight66.9586819
IUPAC Namechloryl
Traditional Namechlorine dioxide
CAS Registry Number10049-04-4
SMILES
O=[Cl]=O
InChI Identifier
InChI=1S/ClO2/c2-1-3
InChI KeyOSVXSBDYLRYLIG-UHFFFAOYSA-N
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
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-59 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+115.01430932474
DeepCCS[M-H]-113.230932474
DeepCCS[M-2H]-148.46630932474
DeepCCS[M+Na]+122.13330932474
AllCCS[M+H]+128.232859911
AllCCS[M+H-H2O]+123.732859911
AllCCS[M+NH4]+132.432859911
AllCCS[M+Na]+133.632859911
AllCCS[M-H]-173.632859911
AllCCS[M+Na-2H]-181.932859911
AllCCS[M+HCOO]-191.132859911

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB12453
Phenol Explorer Compound IDNot Available
FooDB 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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1311661
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .