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Showing metabocard for Iodoquinol (HMDB0253533)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:12:42 UTC
Update Date2021-09-26 23:06:49 UTC
HMDB IDHMDB0253533
Secondary Accession NumbersNone
Metabolite Identification
Common NameIodoquinol
DescriptionDiiodohydroxyquinoline, also known as yodoxin, belongs to the class of organic compounds known as haloquinolines. Haloquinolines are compounds containing a quinoline moiety, which is substituted at one or more ring positions by n halogen atom. Diiodohydroxyquinoline is a drug which is used in the treatment of amoebiasis. and introduced as diiodohydroxyquinoline. Diiodohydroxyquinoline is a strong basic compound (based on its pKa). It acts by chelation of ferrous ions essential for metabolism. Iodoquinol is used for diseases caused by moderate intestinal amebiasis. It is considered the drug of choice for treating asymptomatic or moderate forms of amebiasis. It was discovered by Adco Co. The quinoline derivative diiodohydroxyquinoline (INN) or iodoquinol (USAN), can be used in the treatment of amoebiasis. It is poorly absorbed from the gastrointestinal tract and is used as a luminal amebicide. Iodoquinol is an amebocide used against Entamoeba histolytica, and it is active against both cyst and trophozoites that are localized in the lumen of the intestine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Iodoquinol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Iodoquinol 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 HMDB0253533 (Iodoquinol)


  Mrv1572009221513152D          

 13 14  0  0  0  0            999 V2000
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.8250    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.6498    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  1 12  1  0  0  0  0
  3 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0253533 (Iodoquinol)

HMDB0253533
     RDKit          3D
Iodoquinol
 18 19  0  0  0  0  0  0  0  0999 V2000
    1.8438   -2.2267    0.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172   -0.9100    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135    0.1323   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686   -0.3337   -0.0472 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973    1.4432   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411    1.6951   -0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0917    3.6867   -0.4456 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3739    0.6572   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274    0.9117   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5722   -0.1743    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238   -1.4626    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033   -1.6740    0.2193 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0651   -0.6456    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841   -2.9737    0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459    2.2190   -0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927    1.9242   -0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6480    0.0041    0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435   -2.2729    0.3329 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  2  1  0
 13  8  1  0
  1 14  1  0
  5 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
M  END
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3D SDF for HMDB0253533 (Iodoquinol)


  Mrv1572009221513152D          

 13 14  0  0  0  0            999 V2000
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.8250    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.6498    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  1 12  1  0  0  0  0
  3 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253533

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C2N=CC=CC2=C(I)C=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C9H5I2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H

> <INCHI_KEY>
UXZFQZANDVDGMM-UHFFFAOYSA-N

> <FORMULA>
C9H5I2NO

> <MOLECULAR_WEIGHT>
396.954

> <EXACT_MASS>
396.84605

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
25.8989855828231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-diiodoquinolin-8-ol

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.685224106333333

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.386587870521277

> <JCHEM_PKA_STRONGEST_BASIC>
3.3449309426391824

> <JCHEM_POLAR_SURFACE_AREA>
33.120000000000005

> <JCHEM_REFRACTIVITY>
68.6852

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iodoquinol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0253533 (Iodoquinol)

HMDB0253533
     RDKit          3D
Iodoquinol
 18 19  0  0  0  0  0  0  0  0999 V2000
    1.8438   -2.2267    0.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172   -0.9100    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135    0.1323   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686   -0.3337   -0.0472 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973    1.4432   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411    1.6951   -0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0917    3.6867   -0.4456 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3739    0.6572   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274    0.9117   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5722   -0.1743    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238   -1.4626    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033   -1.6740    0.2193 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0651   -0.6456    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841   -2.9737    0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459    2.2190   -0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927    1.9242   -0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6480    0.0041    0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435   -2.2729    0.3329 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  2  1  0
 13  8  1  0
  1 14  1  0
  5 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
M  END
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PDB for HMDB0253533 (Iodoquinol)

HEADER    PROTEIN                                 22-SEP-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-SEP-15         0                                  
HETATM    1  C   UNK     0      -2.001   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.667  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.667  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.667   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.001  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.334   0.770   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.001   1.540   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      -0.667   3.080   0.000  0.00  0.00           O+0
HETATM   12  I   UNK     0      -3.334   1.540   0.000  0.00  0.00           I+0
HETATM   13  I   UNK     0      -0.667  -3.080   0.000  0.00  0.00           I+0
CONECT    1    2    6   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    1   11                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    6                                                            
CONECT   12    1                                                            
CONECT   13    3                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0253533 (Iodoquinol)

COMPND    HMDB0253533
HETATM    1  O1  UNL     1       1.844  -2.227   0.233  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.417  -0.910   0.082  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.314   0.132  -0.062  1.00  0.00           C  
HETATM    4  I1  UNL     1       4.369  -0.334  -0.047  1.00  0.00           I  
HETATM    5  C3  UNL     1       1.897   1.443  -0.213  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.541   1.695  -0.217  1.00  0.00           C  
HETATM    7  I2  UNL     1      -0.092   3.687  -0.446  1.00  0.00           I  
HETATM    8  C5  UNL     1      -0.374   0.657  -0.072  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.727   0.912  -0.076  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.572  -0.174   0.073  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.124  -1.463   0.220  1.00  0.00           C  
HETATM   12  N1  UNL     1      -0.803  -1.674   0.219  1.00  0.00           N  
HETATM   13  C9  UNL     1       0.065  -0.646   0.077  1.00  0.00           C  
HETATM   14  H1  UNL     1       1.184  -2.974   0.337  1.00  0.00           H  
HETATM   15  H2  UNL     1       2.646   2.219  -0.322  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.093   1.924  -0.192  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.648   0.004   0.073  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.843  -2.273   0.333  1.00  0.00           H  
CONECT    1    2   14
CONECT    2    3    3   13
CONECT    3    4    5
CONECT    5    6    6   15
CONECT    6    7    8
CONECT    8    9    9   13
CONECT    9   10   16
CONECT   10   11   11   17
CONECT   11   12   18
CONECT   12   13   13
END
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SMILES for HMDB0253533 (Iodoquinol)

OC1=C2N=CC=CC2=C(I)C=C1I
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INCHI for HMDB0253533 (Iodoquinol)

InChI=1S/C9H5I2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
YodoxinKegg
DiiodohydroxyquinolineKEGG
CMC Brand OF iodoquinolMeSH
Diba brand OF iodoquinolMeSH
DiiodohydroxyquinMeSH
DiiodoquinMeSH
DiodoquinMeSH
DiodoxyquinolineMeSH
DiquinolMeSH
entero-DiyodMeSH
EntodibaMeSH
Glenwood brand OF iodoquinolMeSH
Searle brand OF iodoquinolMeSH
SebaquinMeSH
Serral brand OF iodoquinolMeSH
Summers brand OF iodoquinolMeSH
Entero diyodMeSH
EnteroDiyodMeSH
Chemical FormulaC9H5I2NO
Average Molecular Weight396.954
Monoisotopic Molecular Weight396.84605
IUPAC Name5,7-diiodoquinolin-8-ol
Traditional Nameiodoquinol
CAS Registry NumberNot Available
SMILES
OC1=C2N=CC=CC2=C(I)C=C1I
InChI Identifier
InChI=1S/C9H5I2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H
InChI KeyUXZFQZANDVDGMM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as haloquinolines. Haloquinolines are compounds containing a quinoline moiety, which is substituted at one or more ring positions by n halogen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassHaloquinolines
Direct ParentHaloquinolines
Alternative Parents
Substituents
  • Haloquinoline
  • 8-hydroxyquinoline
  • 2-iodophenol
  • 4-iodophenol
  • Aryl halide
  • Aryl iodide
  • Pyridine
  • Benzenoid
  • Heteroaromatic compound
  • Azacycle
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organoiodide
  • Organohalogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP3.93ALOGPS
logP3.69ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)7.39ChemAxon
pKa (Strongest Basic)3.34ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area33.12 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity68.69 m³·mol⁻¹ChemAxon
Polarizability25.9 ųChemAxon
Number of Rings2ChemAxon
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]+154.29230932474
DeepCCS[M-H]-151.93430932474
DeepCCS[M-2H]-186.24430932474
DeepCCS[M+Na]+160.90730932474
AllCCS[M+H]+174.832859911
AllCCS[M+H-H2O]+171.432859911
AllCCS[M+NH4]+177.932859911
AllCCS[M+Na]+178.832859911
AllCCS[M-H]-152.532859911
AllCCS[M+Na-2H]-153.732859911
AllCCS[M+HCOO]-155.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IodoquinolOC1=C2N=CC=CC2=C(I)C=C1I2957.8Standard polar33892256
IodoquinolOC1=C2N=CC=CC2=C(I)C=C1I2134.7Standard non polar33892256
IodoquinolOC1=C2N=CC=CC2=C(I)C=C1I2156.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Iodoquinol GC-MS (Non-derivatized) - 70eV, Positivesplash10-014j-1039000000-badd5ea714bb4b5b9e012021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Iodoquinol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Iodoquinol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Iodoquinol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodoquinol 10V, Positive-QTOFsplash10-0002-0009000000-8b89df716447ae3934222016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodoquinol 20V, Positive-QTOFsplash10-0002-0009000000-6979b089569a8c2694612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodoquinol 40V, Positive-QTOFsplash10-006t-1009000000-009d22d7a27f7daeca652016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodoquinol 10V, Negative-QTOFsplash10-0002-0009000000-b41e9162a7d0e2ff868c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodoquinol 20V, Negative-QTOFsplash10-0002-0009000000-b41e9162a7d0e2ff868c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodoquinol 40V, Negative-QTOFsplash10-0002-3029000000-ce5d17bbc79f5cbfdcfa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodoquinol 10V, Positive-QTOFsplash10-0002-0009000000-309deed15ca8f81b28d52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodoquinol 20V, Positive-QTOFsplash10-0002-0009000000-309deed15ca8f81b28d52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodoquinol 40V, Positive-QTOFsplash10-00r6-3169000000-502ef41e4bbca5242d1a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodoquinol 10V, Negative-QTOFsplash10-0002-0009000000-1b738582da2d1b65bebd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodoquinol 20V, Negative-QTOFsplash10-0002-0009000000-1b738582da2d1b65bebd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodoquinol 40V, Negative-QTOFsplash10-014i-2009000000-1c340263de62229ffe552021-10-12Wishart 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 IDDB09115
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC07636
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDiiodohydroxyquinoline
METLIN IDNot Available
PubChem Compound3728
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 ]