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Showing metabocard for Iodobenzene (HMDB0253521)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:11:25 UTC
Update Date2021-09-26 23:06:48 UTC
HMDB IDHMDB0253521
Secondary Accession NumbersNone
Metabolite Identification
Common NameIodobenzene
DescriptionIodobenzene belongs to the class of organic compounds known as iodobenzenes. These are aromatic compounds containing one or more iodine atoms attached to a benzene. Based on a literature review a significant number of articles have been published on Iodobenzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Iodobenzene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Iodobenzene 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 HMDB0253521 (Iodobenzene)


  Mrv0541 02231216042D          

  7  7  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
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3D MOL for HMDB0253521 (Iodobenzene)

HMDB0253521
     RDKit          3D
Iodobenzene
 12 12  0  0  0  0  0  0  0  0999 V2000
    3.3658   -0.6339   -0.0823 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858   -0.2405   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660   -1.2668   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9853   -1.0302   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707    0.2622    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619    1.3258    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7961    1.0534    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815   -2.2819   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682   -1.8663   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364    0.4614    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    2.3582    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330    1.8586    0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
M  END
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3D SDF for HMDB0253521 (Iodobenzene)


  Mrv0541 02231216042D          

  7  7  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253521

> <DATABASE_NAME>
hmdb

> <SMILES>
IC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H

> <INCHI_KEY>
SNHMUERNLJLMHN-UHFFFAOYSA-N

> <FORMULA>
C6H5I

> <MOLECULAR_WEIGHT>
204.0084

> <EXACT_MASS>
203.94359358

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.218248111981637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
iodobenzene

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.9021902943333333

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
39.420500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iodophenyl

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0253521 (Iodobenzene)

HMDB0253521
     RDKit          3D
Iodobenzene
 12 12  0  0  0  0  0  0  0  0999 V2000
    3.3658   -0.6339   -0.0823 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858   -0.2405   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660   -1.2668   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9853   -1.0302   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707    0.2622    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619    1.3258    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7961    1.0534    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815   -2.2819   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682   -1.8663   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364    0.4614    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    2.3582    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330    1.8586    0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
M  END
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PDB for HMDB0253521 (Iodobenzene)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  I   UNK     0       1.334   3.850   0.000  0.00  0.00           I+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0253521 (Iodobenzene)

COMPND    HMDB0253521
HETATM    1  I1  UNL     1       3.366  -0.634  -0.082  1.00  0.00           I  
HETATM    2  C1  UNL     1       1.286  -0.240  -0.031  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.366  -1.267  -0.049  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.985  -1.030  -0.016  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.471   0.262   0.035  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.562   1.326   0.054  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.796   1.053   0.021  1.00  0.00           C  
HETATM    8  H1  UNL     1       0.782  -2.282  -0.090  1.00  0.00           H  
HETATM    9  H2  UNL     1      -1.668  -1.866  -0.032  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.536   0.461   0.061  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.906   2.358   0.095  1.00  0.00           H  
HETATM   12  H5  UNL     1       1.533   1.859   0.034  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3    7
CONECT    3    4    8
CONECT    4    5    5    9
CONECT    5    6   10
CONECT    6    7    7   11
CONECT    7   12
END
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SMILES for HMDB0253521 (Iodobenzene)

IC1=CC=CC=C1
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INCHI for HMDB0253521 (Iodobenzene)

InChI=1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
iodo-BenzeneChEMBL
Iodobenzene, 125I-labeledMeSH
Iodobenzene, 14C-labeledMeSH
Iodobenzene, 123I-labeledMeSH
Chemical FormulaC6H5I
Average Molecular Weight204.0084
Monoisotopic Molecular Weight203.94359358
IUPAC Nameiodobenzene
Traditional Nameiodophenyl
CAS Registry NumberNot Available
SMILES
IC1=CC=CC=C1
InChI Identifier
InChI=1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H
InChI KeySNHMUERNLJLMHN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as iodobenzenes. These are aromatic compounds containing one or more iodine atoms attached to a benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentIodobenzenes
Alternative Parents
Substituents
  • Iodobenzene
  • Aryl iodide
  • Aryl halide
  • Hydrocarbon derivative
  • Organoiodide
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP3ALOGPS
logP2.9ChemAxon
logS-3.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity39.42 m³·mol⁻¹ChemAxon
Polarizability14.22 ųChemAxon
Number of Rings1ChemAxon
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]+129.16730932474
DeepCCS[M-H]-126.3630932474
DeepCCS[M-2H]-162.96630932474
DeepCCS[M+Na]+137.66930932474
AllCCS[M+H]+141.032859911
AllCCS[M+H-H2O]+136.332859911
AllCCS[M+NH4]+145.332859911
AllCCS[M+Na]+146.532859911
AllCCS[M-H]-132.732859911
AllCCS[M+Na-2H]-136.032859911
AllCCS[M+HCOO]-139.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IodobenzeneIC1=CC=CC=C11631.2Standard polar33892256
IodobenzeneIC1=CC=CC=C11021.1Standard non polar33892256
IodobenzeneIC1=CC=CC=C11061.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Iodobenzene EI-B (Non-derivatized)splash10-0ufr-9050000000-600daa784c7ec5f6720e2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Iodobenzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-3490000000-d048880475a0b339031a2017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Iodobenzene 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 - Iodobenzene 10V, Positive-QTOFsplash10-0udi-0090000000-8945af16e89825f889992017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodobenzene 20V, Positive-QTOFsplash10-0udi-0090000000-8945af16e89825f889992017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodobenzene 40V, Positive-QTOFsplash10-0udi-3290000000-51a26f0004aa98d5e5a42017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodobenzene 10V, Negative-QTOFsplash10-0udi-0090000000-e85caa3e61aa11884c0f2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodobenzene 20V, Negative-QTOFsplash10-0udi-0090000000-e85caa3e61aa11884c0f2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodobenzene 40V, Negative-QTOFsplash10-0udi-1190000000-09dab75567a8f276cad12017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodobenzene 10V, Positive-QTOFsplash10-0udi-0090000000-734f37f87662821137052021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodobenzene 20V, Positive-QTOFsplash10-0udi-0090000000-734f37f87662821137052021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodobenzene 40V, Positive-QTOFsplash10-0ufr-9080000000-6c9daf89bdd24be891752021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodobenzene 10V, Negative-QTOFsplash10-0udi-0090000000-c79f69347226b507ed672021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodobenzene 20V, Negative-QTOFsplash10-0udi-0090000000-c79f69347226b507ed672021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodobenzene 40V, Negative-QTOFsplash10-0udi-0090000000-c79f69347226b507ed672021-10-12Wishart 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 IDDB02252
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID11087
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIodobenzene
METLIN IDNot Available
PubChem CompoundNot Available
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 ]