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Showing metabocard for Dichloroiodomethane (HMDB0251195)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:31:30 UTC
Update Date2021-09-26 23:03:03 UTC
HMDB IDHMDB0251195
Secondary Accession NumbersNone
Metabolite Identification
Common NameDichloroiodomethane
DescriptionDICHLOROIODOMETHANE belongs to the class of organic compounds known as trihalomethanes. These are organic compounds in which exactly three of the four hydrogen atoms of methane (CH4) are replaced by halogen atoms. DICHLOROIODOMETHANE is possibly neutral. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dichloroiodomethane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dichloroiodomethane 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 HMDB0251195 (Dichloroiodomethane)


  Mrv1572004201614312D          

  4  3  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    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
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
M  END
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3D MOL for HMDB0251195 (Dichloroiodomethane)

HMDB0251195
     RDKit          3D
Dichloroiodomethane
  5  4  0  0  0  0  0  0  0  0999 V2000
   -0.9864   -1.3551   -0.5420 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827   -0.0031    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773    1.5246   -0.5595 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9842   -0.2092   -0.3040 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378    0.0429    1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
M  END
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3D SDF for HMDB0251195 (Dichloroiodomethane)


  Mrv1572004201614312D          

  4  3  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    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
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251195

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC(Cl)I

> <INCHI_IDENTIFIER>
InChI=1S/CHCl2I/c2-1(3)4/h1H

> <INCHI_KEY>
HNLZCOJXSLDGKD-UHFFFAOYSA-N

> <FORMULA>
CHCl2I

> <MOLECULAR_WEIGHT>
210.82

> <EXACT_MASS>
209.85

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
11.495977935701719

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dichloro(iodo)methane

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
2.31

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
29.6431

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dichloroiodomethane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0251195 (Dichloroiodomethane)

HMDB0251195
     RDKit          3D
Dichloroiodomethane
  5  4  0  0  0  0  0  0  0  0999 V2000
   -0.9864   -1.3551   -0.5420 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827   -0.0031    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773    1.5246   -0.5595 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9842   -0.2092   -0.3040 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378    0.0429    1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
M  END
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PDB for HMDB0251195 (Dichloroiodomethane)

HEADER    PROTEIN                                 20-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-16         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2 Cl   UNK     0       2.310   1.334   0.000  0.00  0.00          Cl+0
HETATM    3 Cl   UNK     0       2.310  -1.334   0.000  0.00  0.00          Cl+0
HETATM    4  I   UNK     0       0.000   0.000   0.000  0.00  0.00           I+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0251195 (Dichloroiodomethane)

COMPND    HMDB0251195
HETATM    1 CL1  UNL     1      -0.986  -1.355  -0.542  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -0.083  -0.003   0.151  1.00  0.00           C  
HETATM    3 CL2  UNL     1      -0.677   1.525  -0.559  1.00  0.00          CL  
HETATM    4  I1  UNL     1       1.984  -0.209  -0.304  1.00  0.00           I  
HETATM    5  H1  UNL     1      -0.238   0.043   1.255  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    4    5
END
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SMILES for HMDB0251195 (Dichloroiodomethane)

ClC(Cl)I
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INCHI for HMDB0251195 (Dichloroiodomethane)

InChI=1S/CHCl2I/c2-1(3)4/h1H
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaCHCl2I
Average Molecular Weight210.82
Monoisotopic Molecular Weight209.85
IUPAC Namedichloro(iodo)methane
Traditional Namedichloroiodomethane
CAS Registry NumberNot Available
SMILES
ClC(Cl)I
InChI Identifier
InChI=1S/CHCl2I/c2-1(3)4/h1H
InChI KeyHNLZCOJXSLDGKD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trihalomethanes. These are organic compounds in which exactly three of the four hydrogen atoms of methane (CH4) are replaced by halogen atoms.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAlkyl halides
Sub ClassHalomethanes
Direct ParentTrihalomethanes
Alternative Parents
Substituents
  • Trihalomethane
  • Hydrocarbon derivative
  • Organoiodide
  • Organochloride
  • Alkyl iodide
  • Alkyl chloride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
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
logP2.11ALOGPS
logP2.31ChemAxon
logS-1.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity29.64 m³·mol⁻¹ChemAxon
Polarizability11.5 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]+128.09530932474
DeepCCS[M-H]-126.04130932474
DeepCCS[M-2H]-161.75230932474
DeepCCS[M+Na]+136.45330932474
AllCCS[M+H]+121.232859911
AllCCS[M+H-H2O]+117.532859911
AllCCS[M+NH4]+124.632859911
AllCCS[M+Na]+125.632859911
AllCCS[M-H]-192.032859911
AllCCS[M+Na-2H]-198.932859911
AllCCS[M+HCOO]-206.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DichloroiodomethaneClC(Cl)I1324.7Standard polar33892256
DichloroiodomethaneClC(Cl)I755.5Standard non polar33892256
DichloroiodomethaneClC(Cl)I771.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dichloroiodomethane GC-MS (Non-derivatized) - 70eV, Positivesplash10-05ai-6690000000-66c2dcfa57c3d6bd38472021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dichloroiodomethane 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 - Dichloroiodomethane 10V, Positive-QTOFsplash10-03di-0090000000-3ece11c23df96840f59a2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichloroiodomethane 20V, Positive-QTOFsplash10-03di-0090000000-3ece11c23df96840f59a2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichloroiodomethane 40V, Positive-QTOFsplash10-03di-0090000000-3ece11c23df96840f59a2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichloroiodomethane 10V, Negative-QTOFsplash10-0a4i-0090000000-c383d130c3561b5b89392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichloroiodomethane 20V, Negative-QTOFsplash10-0a4i-0090000000-c383d130c3561b5b89392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichloroiodomethane 40V, Negative-QTOFsplash10-0a4i-0090000000-c383d130c3561b5b89392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichloroiodomethane 10V, Positive-QTOFsplash10-03di-0090000000-4dfdcb245a56d55899d42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichloroiodomethane 20V, Positive-QTOFsplash10-03di-0090000000-4dfdcb245a56d55899d42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichloroiodomethane 40V, Positive-QTOFsplash10-00e9-4900000000-1dd358085972b7e033cb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichloroiodomethane 10V, Negative-QTOFsplash10-0a4i-0090000000-2b84afda57d2bdac77fa2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichloroiodomethane 20V, Negative-QTOFsplash10-0a4i-0090000000-2b84afda57d2bdac77fa2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichloroiodomethane 40V, Negative-QTOFsplash10-0a4i-0090000000-2b84afda57d2bdac77fa2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11655
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 ]