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Showing metabocard for Chlorine (HMDB0303583)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 03:01:26 UTC
Update Date2021-09-24 03:01:26 UTC
HMDB IDHMDB0303583
Secondary Accession NumbersNone
Metabolite Identification
Common NameChlorine
DescriptionChlorine, also known as CL2, belongs to the class of inorganic compounds known as homogeneous halogens. These are inorganic non-metallic compounds in which the largest atom is a nobel gas. Based on a literature review a significant number of articles have been published on Chlorine.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303583 (Chlorine)


  Mrv0541 02241215202D          

  2  1  0  0  0  0            999 V2000
    0.0000   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
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3D MOL for HMDB0303583 (Chlorine)

HMDB0303583
     RDKit          3D
Chlorine
  2  1  0  0  0  0  0  0  0  0999 V2000
    1.0394    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
M  END
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3D SDF for HMDB0303583 (Chlorine)


  Mrv0541 02241215202D          

  2  1  0  0  0  0            999 V2000
    0.0000   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303583

> <DATABASE_NAME>
hmdb

> <SMILES>
ClCl

> <INCHI_IDENTIFIER>
InChI=1S/Cl2/c1-2

> <INCHI_KEY>
KZBUYRJDOAKODT-UHFFFAOYSA-N

> <FORMULA>
Cl2

> <MOLECULAR_WEIGHT>
70.906

> <EXACT_MASS>
69.937705414

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
4.546961026371296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dichlorane

> <JCHEM_LOGP>
1.0835902093333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
12.2726

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
chlorine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0303583 (Chlorine)

HMDB0303583
     RDKit          3D
Chlorine
  2  1  0  0  0  0  0  0  0  0999 V2000
    1.0394    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
M  END
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PDB for HMDB0303583 (Chlorine)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Cl   UNK     0       0.000  -0.770   0.000  0.00  0.00          Cl+0
HETATM    2 Cl   UNK     0       0.000   0.770   0.000  0.00  0.00          Cl+0
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 HMDB0303583 (Chlorine)

COMPND    HMDB0303583
HETATM    1 CL1  UNL     1       1.039   0.000   0.000  1.00  0.00          CL  
HETATM    2 CL2  UNL     1      -1.039   0.000   0.000  1.00  0.00          CL  
CONECT    1    2
END
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SMILES for HMDB0303583 (Chlorine)

ClCl
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INCHI for HMDB0303583 (Chlorine)

InChI=1S/Cl2/c1-2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Cl2ChEBI
Molecular chlorineChEBI
ChlorineChEBI
CL2 GasMeSH
Gas, chlorineMeSH
Chlorine 35MeSH
Chlorine-35MeSH
Gas, CL2MeSH
Chlorine gasMeSH
Chemical FormulaCl2
Average Molecular Weight70.906
Monoisotopic Molecular Weight69.937705414
IUPAC Namedichlorane
Traditional Namechlorine
CAS Registry NumberNot Available
SMILES
ClCl
InChI Identifier
InChI=1S/Cl2/c1-2
InChI KeyKZBUYRJDOAKODT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as homogeneous halogens. These are inorganic non-metallic compounds in which the largest atom is a nobel gas.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassHomogeneous halogens
Sub ClassNot Available
Direct ParentHomogeneous halogens
Alternative Parents
Substituents
  • Homogeneous halogen
  • Inorganic chloride salt
  • Inorganic salt
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateGas
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
logP1.08ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity12.27 m³·mol⁻¹ChemAxon
Polarizability4.55 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
AllCCS[M+H]+129.57132859911
AllCCS[M+H-H2O]+125.19332859911
AllCCS[M+Na]+134.84832859911
AllCCS[M+NH4]+133.66532859911
AllCCS[M-H]-246.40232859911
AllCCS[M+Na-2H]-256.99432859911
AllCCS[M+HCOO]-268.54132859911
DeepCCS[M+H]+113.40230932474
DeepCCS[M-H]-111.62630932474
DeepCCS[M-2H]-146.87130932474
DeepCCS[M+Na]+120.34830932474

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
MSMass Spectrum (Electron Ionization)splash10-00dr-9000000000-3cbc095f1caa401edb8c2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorine 10V, Positive-QTOFsplash10-00di-9000000000-6e822575d1c944b1c9e82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorine 20V, Positive-QTOFsplash10-00di-9000000000-6e822575d1c944b1c9e82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorine 40V, Positive-QTOFsplash10-00di-9000000000-6e822575d1c944b1c9e82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorine 10V, Negative-QTOFsplash10-014i-9000000000-dbca39d50c160aa387212016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorine 20V, Negative-QTOFsplash10-014i-9000000000-dbca39d50c160aa387212016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorine 40V, Negative-QTOFsplash10-014i-9000000000-dbca39d50c160aa387212016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorine 10V, Positive-QTOFsplash10-00di-9000000000-10127e6b10c0dfc2fcc52021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorine 20V, Positive-QTOFsplash10-00di-9000000000-10127e6b10c0dfc2fcc52021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorine 40V, Positive-QTOFsplash10-00di-9000000000-10127e6b10c0dfc2fcc52021-10-21Wishart LabView Spectrum
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 IDDB11109
Phenol Explorer Compound IDNot Available
FooDB IDFDB016249
KNApSAcK IDC00042248
Chemspider ID22933
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID29310
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1228161
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available