Hmdb loader

Showing metabocard for Chlorine monoxide (HMDB0250102)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:04:32 UTC
Update Date2021-09-26 23:01:21 UTC
HMDB IDHMDB0250102
Secondary Accession NumbersNone
Metabolite Identification
Common NameChlorine monoxide
Descriptiondichloridooxygen, also known as chlorine monoxide or [ocl2], 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. Based on a literature review very few articles have been published on dichloridooxygen. This compound has been identified in human blood as reported by (PMID: 31557052 ). Chlorine monoxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chlorine monoxide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0250102 (Chlorine monoxide)


  Mrv1572004191601222D          

  3  2  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
M  END
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3D MOL for HMDB0250102 (Chlorine monoxide)

HMDB0250102
     RDKit          3D
Chlorine monoxide
  3  2  0  0  0  0  0  0  0  0999 V2000
   -1.3718   -0.3373   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052    0.6709   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3770   -0.3336    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
M  END
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3D SDF for HMDB0250102 (Chlorine monoxide)


  Mrv1572004191601222D          

  3  2  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250102

> <DATABASE_NAME>
hmdb

> <SMILES>
ClOCl

> <INCHI_IDENTIFIER>
InChI=1S/Cl2O/c1-3-2

> <INCHI_KEY>
RCJVRSBWZCNNQT-UHFFFAOYSA-N

> <FORMULA>
Cl2O

> <MOLECULAR_WEIGHT>
86.9

> <EXACT_MASS>
85.93262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
5.565251582059351

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
chloro hypochlorite

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.234693139

> <ALOGPS_LOGS>
-0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.086212121861217

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
13.622800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.76e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ClOCl

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0250102 (Chlorine monoxide)

HMDB0250102
     RDKit          3D
Chlorine monoxide
  3  2  0  0  0  0  0  0  0  0999 V2000
   -1.3718   -0.3373   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052    0.6709   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3770   -0.3336    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
M  END
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PDB for HMDB0250102 (Chlorine monoxide)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1 Cl   UNK     0      -0.770   1.334   0.000  0.00  0.00          Cl+0
HETATM    2 Cl   UNK     0       1.897   1.334   0.000  0.00  0.00          Cl+0
HETATM    3  O   UNK     0       0.564   0.564   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    3                                                            
CONECT    3    1    2                                                       
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END
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3D PDB for HMDB0250102 (Chlorine monoxide)

COMPND    HMDB0250102
HETATM    1 CL1  UNL     1      -1.372  -0.337  -0.000  1.00  0.00          CL  
HETATM    2  O1  UNL     1      -0.005   0.671  -0.000  1.00  0.00           O  
HETATM    3 CL2  UNL     1       1.377  -0.334   0.000  1.00  0.00          CL  
CONECT    1    2
CONECT    2    3
END
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SMILES for HMDB0250102 (Chlorine monoxide)

ClOCl
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INCHI for HMDB0250102 (Chlorine monoxide)

InChI=1S/Cl2O/c1-3-2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[OCl2]ChEBI
Chlorine monoxideChEBI
ClOClChEBI
Dichlorine monoxideChEBI
Chemical FormulaCl2O
Average Molecular Weight86.9
Monoisotopic Molecular Weight85.93262
IUPAC Namechloro hypochlorite
Traditional NameClOCl
CAS Registry NumberNot Available
SMILES
ClOCl
InChI Identifier
InChI=1S/Cl2O/c1-3-2
InChI KeyRCJVRSBWZCNNQT-UHFFFAOYSA-N
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 ParentsNot Available
Substituents
  • Non-metal hypochlorite
Molecular FrameworkNot Available
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.24ALOGPS
logP1.23ChemAxon
logS-0.18ALOGPS
pKa (Strongest Basic)-6.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity13.62 m³·mol⁻¹ChemAxon
Polarizability5.57 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]+120.98330932474
DeepCCS[M-H]-119.11830932474
DeepCCS[M-2H]-154.5230932474
DeepCCS[M+Na]+128.76830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Chlorine monoxideClOCl722.1Standard polar33892256
Chlorine monoxideClOCl373.3Standard non polar33892256
Chlorine monoxideClOCl427.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Chlorine monoxide GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-9000000000-20acee036a12637b20872021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Chlorine monoxide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorine monoxide 10V, Positive-QTOFsplash10-000i-9000000000-ac75a240ae61f48630f52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorine monoxide 20V, Positive-QTOFsplash10-000i-9000000000-ac75a240ae61f48630f52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorine monoxide 40V, Positive-QTOFsplash10-000i-9000000000-ac75a240ae61f48630f52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorine monoxide 10V, Negative-QTOFsplash10-001i-9000000000-5f51448584fc0a1dc0af2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorine monoxide 20V, Negative-QTOFsplash10-001i-9000000000-5f51448584fc0a1dc0af2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorine monoxide 40V, Negative-QTOFsplash10-001i-9000000000-5f51448584fc0a1dc0af2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorine monoxide 10V, Positive-QTOFsplash10-000i-9000000000-d310d4115aaff2038d132021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorine monoxide 20V, Positive-QTOFsplash10-000i-9000000000-d310d4115aaff2038d132021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorine monoxide 40V, Positive-QTOFsplash10-000i-9000000000-d310d4115aaff2038d132021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID23048
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24646
PDB IDNot Available
ChEBI ID30198
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]