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Showing metabocard for 4-Iodophenol (HMDB0246477)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:29:43 UTC
Update Date2021-09-26 22:55:35 UTC
HMDB IDHMDB0246477
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Iodophenol
Descriptionp-Iodophenol belongs to the class of organic compounds known as p-iodophenols. These are iodophenols carrying a iodine at the C4 position of the benzene ring. Based on a literature review a significant number of articles have been published on p-Iodophenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-iodophenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Iodophenol 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 HMDB0246477 (4-Iodophenol)


  Mrv0541 02231216372D          

  8  8  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 O   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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 I   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
  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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0246477 (4-Iodophenol)

HMDB0246477
     RDKit          3D
4-Iodophenol
 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.6027    0.1351    0.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040    0.0686    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536   -1.1333   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307   -1.1839   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009   -0.0453   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848   -0.2650   -0.3424 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.9607    1.1603    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4247    1.2036    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647    0.0595    1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624   -2.0299   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128   -2.1595   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    2.0528    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9439    2.1369    0.2433 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
  5  7  1  0
  7  8  2  0
  8  2  1  0
  1  9  1  0
  3 10  1  0
  4 11  1  0
  7 12  1  0
  8 13  1  0
M  END
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3D SDF for HMDB0246477 (4-Iodophenol)


  Mrv0541 02231216372D          

  8  8  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 O   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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 I   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
  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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246477

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(I)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H

> <INCHI_KEY>
VSMDINRNYYEDRN-UHFFFAOYSA-N

> <FORMULA>
C6H5IO

> <MOLECULAR_WEIGHT>
220.0078

> <EXACT_MASS>
219.938508202

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.223495518862752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-iodophenol

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.5986249726666664

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.099910274899514

> <JCHEM_PKA_STRONGEST_BASIC>
-6.263226837484601

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
41.40140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-iodophenol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246477 (4-Iodophenol)

HMDB0246477
     RDKit          3D
4-Iodophenol
 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.6027    0.1351    0.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040    0.0686    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536   -1.1333   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307   -1.1839   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009   -0.0453   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848   -0.2650   -0.3424 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.9607    1.1603    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4247    1.2036    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647    0.0595    1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624   -2.0299   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128   -2.1595   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    2.0528    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9439    2.1369    0.2433 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
  5  7  1  0
  7  8  2  0
  8  2  1  0
  1  9  1  0
  3 10  1  0
  4 11  1  0
  7 12  1  0
  8 13  1  0
M  END
Download

PDB for HMDB0246477 (4-Iodophenol)

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  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  I   UNK     0       1.334   3.850   0.000  0.00  0.00           I+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    2                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0246477 (4-Iodophenol)

COMPND    HMDB0246477
HETATM    1  O1  UNL     1      -2.603   0.135   0.121  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.204   0.069   0.020  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.554  -1.133  -0.163  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.831  -1.184  -0.260  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.601  -0.045  -0.179  1.00  0.00           C  
HETATM    6  I1  UNL     1       3.685  -0.265  -0.342  1.00  0.00           I  
HETATM    7  C5  UNL     1       0.961   1.160   0.004  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.425   1.204   0.100  1.00  0.00           C  
HETATM    9  H1  UNL     1      -3.065   0.060   1.020  1.00  0.00           H  
HETATM   10  H2  UNL     1      -1.162  -2.030  -0.226  1.00  0.00           H  
HETATM   11  H3  UNL     1       1.313  -2.159  -0.405  1.00  0.00           H  
HETATM   12  H4  UNL     1       1.566   2.053   0.067  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.944   2.137   0.243  1.00  0.00           H  
CONECT    1    2    9
CONECT    2    3    3    8
CONECT    3    4   10
CONECT    4    5    5   11
CONECT    5    6    7
CONECT    7    8    8   12
CONECT    8   13
END
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SMILES for HMDB0246477 (4-Iodophenol)

OC1=CC=C(I)C=C1
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INCHI for HMDB0246477 (4-Iodophenol)

InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Hydroxyphenyl iodideChEBI
4-JodphenolChEBI
p-HydroxyiodobenzeneChEBI
p-JodphenolChEBI
Para-iodophenolMeSH
P-IodophenolChEBI
Chemical FormulaC6H5IO
Average Molecular Weight220.0078
Monoisotopic Molecular Weight219.938508202
IUPAC Name4-iodophenol
Traditional Name4-iodophenol
CAS Registry NumberNot Available
SMILES
OC1=CC=C(I)C=C1
InChI Identifier
InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H
InChI KeyVSMDINRNYYEDRN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as p-iodophenols. These are iodophenols carrying a iodine at the C4 position of the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassHalophenols
Direct ParentP-iodophenols
Alternative Parents
Substituents
  • 4-iodophenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Iodobenzene
  • Halobenzene
  • Monocyclic benzene moiety
  • Aryl iodide
  • Aryl halide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organoiodide
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
logP2.92ALOGPS
logP2.6ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)9.1ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.4 m³·mol⁻¹ChemAxon
Polarizability15.22 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]+137.2130932474
DeepCCS[M-H]-133.5130932474
DeepCCS[M-2H]-170.43230932474
DeepCCS[M+Na]+145.86930932474
AllCCS[M+H]+144.532859911
AllCCS[M+H-H2O]+140.132859911
AllCCS[M+NH4]+148.632859911
AllCCS[M+Na]+149.832859911
AllCCS[M-H]-133.932859911
AllCCS[M+Na-2H]-136.632859911
AllCCS[M+HCOO]-139.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-IodophenolOC1=CC=C(I)C=C12630.7Standard polar33892256
4-IodophenolOC1=CC=C(I)C=C11339.6Standard non polar33892256
4-IodophenolOC1=CC=C(I)C=C11383.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Iodophenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-1490000000-72159e6b830829fab8772021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Iodophenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Iodophenol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Iodophenol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Iodophenol LC-ESI-QFT , negative-QTOFsplash10-004i-0930000000-5df6d821adc32e252b272017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Iodophenol 35V, Negative-QTOFsplash10-004i-0930000000-5df6d821adc32e252b272021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Iodophenol 10V, Positive-QTOFsplash10-00di-0090000000-f608701cfd685774c0bf2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Iodophenol 20V, Positive-QTOFsplash10-00di-0090000000-7231e90a57d862e085922016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Iodophenol 40V, Positive-QTOFsplash10-006x-2940000000-4e029536b6d587aa1f142016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Iodophenol 10V, Negative-QTOFsplash10-014i-0090000000-45d003c5416495e4e6ee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Iodophenol 20V, Negative-QTOFsplash10-014i-0090000000-45d003c5416495e4e6ee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Iodophenol 40V, Negative-QTOFsplash10-014i-6590000000-c59a505b34b2647cb22d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Iodophenol 10V, Positive-QTOFsplash10-00di-0090000000-a628e1ffe42caef3871e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Iodophenol 20V, Positive-QTOFsplash10-00di-1790000000-156a17e5bf782e01122a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Iodophenol 40V, Positive-QTOFsplash10-00or-8900000000-46daeb285ba1149d816f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Iodophenol 10V, Negative-QTOFsplash10-014i-0090000000-707f23521af251dd46362021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Iodophenol 20V, Negative-QTOFsplash10-014i-0090000000-f5ba0750f98d1550af2b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Iodophenol 40V, Negative-QTOFsplash10-004i-3900000000-25fade7121a96560fad52021-10-12Wishart 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 IDDB03002
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10432
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIodophenol
METLIN IDNot Available
PubChem Compound10894
PDB IDNot Available
ChEBI ID43521
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 ]