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Showing metabocard for Iodine Monochloride (HMDB0253513)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:07:32 UTC
Update Date2022-11-23 22:13:43 UTC
HMDB IDHMDB0253513
Secondary Accession NumbersNone
Metabolite Identification
Common NameIodine Monochloride
DescriptionIODINE MONOCHLORIDE 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 very few articles have been published on IODINE MONOCHLORIDE. This compound has been identified in human blood as reported by (PMID: 31557052 ). Iodine monochloride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Iodine Monochloride 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 HMDB0253513 (Iodine Monochloride)


  Mrv1652309112114082D          

  2  1  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 I   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 HMDB0253513 (Iodine Monochloride)

HMDB0253513
     RDKit          3D
IODINE MONOCHLORIDE
  2  1  0  0  0  0  0  0  0  0999 V2000
    1.2096    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2096    0.0000    0.0000 I   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 HMDB0253513 (Iodine Monochloride)


  Mrv1652309112114082D          

  2  1  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253513

> <DATABASE_NAME>
hmdb

> <SMILES>
ClI

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

> <INCHI_KEY>
QZRGKCOWNLSUDK-UHFFFAOYSA-N

> <FORMULA>
ClI

> <MOLECULAR_WEIGHT>
162.35

> <EXACT_MASS>
161.87332

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
7.403843188553807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
iodochlorane

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.220900459333333

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
19.4771

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iodine monochloride

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0253513 (Iodine Monochloride)

HMDB0253513
     RDKit          3D
IODINE MONOCHLORIDE
  2  1  0  0  0  0  0  0  0  0999 V2000
    1.2096    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2096    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
M  END
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PDB for HMDB0253513 (Iodine Monochloride)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1 Cl   UNK     0       1.540   0.000   0.000  0.00  0.00          Cl+0
HETATM    2  I   UNK     0       0.000   0.000   0.000  0.00  0.00           I+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 HMDB0253513 (Iodine Monochloride)

COMPND    HMDB0253513
HETATM    1 CL1  UNL     1       1.210   0.000   0.000  1.00  0.00          CL  
HETATM    2  I1  UNL     1      -1.210   0.000   0.000  1.00  0.00           I  
CONECT    1    2
END
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SMILES for HMDB0253513 (Iodine Monochloride)

ClI
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INCHI for HMDB0253513 (Iodine Monochloride)

InChI=1S/ClI/c1-2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Iodine monochloride, 125I-labeledMeSH
Chemical FormulaClI
Average Molecular Weight162.35
Monoisotopic Molecular Weight161.87332
IUPAC Nameiodochlorane
Traditional Nameiodine monochloride
CAS Registry NumberNot Available
SMILES
ClI
InChI Identifier
InChI=1S/ClI/c1-2
InChI KeyQZRGKCOWNLSUDK-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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot 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
logP1.02ALOGPS
logP1.22ChemAxon
logS-0.92ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity19.48 m³·mol⁻¹ChemAxon
Polarizability7.4 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]+118.89330932474
DeepCCS[M-H]-116.99830932474
DeepCCS[M-2H]-152.3430932474
DeepCCS[M+Na]+126.55130932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IODINE MONOCHLORIDEClI904.1Standard polar33892256
IODINE MONOCHLORIDEClI580.3Standard non polar33892256
IODINE MONOCHLORIDEClI550.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Iodine Monochloride GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-0900000000-f6772d34c01c64429acc2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Iodine Monochloride 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 - Iodine Monochloride 10V, Positive-QTOFsplash10-03di-0900000000-7692c260aabb8951d0b82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodine Monochloride 20V, Positive-QTOFsplash10-03di-0900000000-7692c260aabb8951d0b82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodine Monochloride 40V, Positive-QTOFsplash10-03di-0900000000-7692c260aabb8951d0b82021-10-12Wishart 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 ID23042
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24640
PDB IDNot Available
ChEBI IDNot Available
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 ]