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Showing metabocard for 3,5-Diiodosalicylic acid (HMDB0246057)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:05:50 UTC
Update Date2021-09-26 22:54:54 UTC
HMDB IDHMDB0246057
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,5-Diiodosalicylic acid
Description3,5-Diiodosalicylic acid, also known as lithium diiodosalicylate or 2-hydroxy-3,5-diiodobenzoate, belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids. Based on a literature review very few articles have been published on 3,5-Diiodosalicylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,5-diiodosalicylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,5-Diiodosalicylic acid 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 HMDB0246057 (3,5-Diiodosalicylic acid)


  Mrv0541 02231217502D          

 12 12  0  0  0  0            999 V2000
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   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
    0.7145   -1.2375    0.0000 O   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
   -0.7145   -0.4125    0.0000 I   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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  4 12  1  0  0  0  0
M  END
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3D MOL for HMDB0246057 (3,5-Diiodosalicylic acid)

HMDB0246057
     RDKit          3D
3,5-Diiodosalicylic acid
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.6770   -1.0515    0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0104   -0.0516    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7529    1.1054   -0.2934 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555    0.0176    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0596    1.2194   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165    1.3610   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196    3.1901   -0.9975 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814    0.2700   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976   -0.9072    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7451   -2.6094    0.8352 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1948   -1.0746    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3224   -2.2785    0.7571 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209    1.0086   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5920    2.0400   -0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2556    0.3469   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392   -2.5861    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11  4  1  0
  3 13  1  0
  5 14  1  0
  8 15  1  0
 12 16  1  0
M  END
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3D SDF for HMDB0246057 (3,5-Diiodosalicylic acid)


  Mrv0541 02231217502D          

 12 12  0  0  0  0            999 V2000
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   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
    0.7145   -1.2375    0.0000 O   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
   -0.7145   -0.4125    0.0000 I   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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  4 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246057

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=C(O)C(I)=CC(I)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)

> <INCHI_KEY>
DHZVWQPHNWDCFS-UHFFFAOYSA-N

> <FORMULA>
C7H4I2O3

> <MOLECULAR_WEIGHT>
389.9138

> <EXACT_MASS>
389.824980834

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.855238148727086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3,5-diiodobenzoic acid

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.835152359

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.672291810563484

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5074565325579834

> <JCHEM_PKA_STRONGEST_BASIC>
-7.102409443327333

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
62.0201

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-diiodosalicylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0246057 (3,5-Diiodosalicylic acid)

HMDB0246057
     RDKit          3D
3,5-Diiodosalicylic acid
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.6770   -1.0515    0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0104   -0.0516    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7529    1.1054   -0.2934 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555    0.0176    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0596    1.2194   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165    1.3610   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196    3.1901   -0.9975 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814    0.2700   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976   -0.9072    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7451   -2.6094    0.8352 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1948   -1.0746    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3224   -2.2785    0.7571 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209    1.0086   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5920    2.0400   -0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2556    0.3469   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392   -2.5861    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11  4  1  0
  3 13  1  0
  5 14  1  0
  8 15  1  0
 12 16  1  0
M  END
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PDB for HMDB0246057 (3,5-Diiodosalicylic acid)

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       5.335   0.000   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+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  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  I   UNK     0      -1.334  -0.770   0.000  0.00  0.00           I+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  I   UNK     0       1.334   3.850   0.000  0.00  0.00           I+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   12                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    4                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0246057 (3,5-Diiodosalicylic acid)

COMPND    HMDB0246057
HETATM    1  O1  UNL     1       2.677  -1.052   0.389  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.010  -0.052   0.067  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.753   1.105  -0.293  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.555   0.018   0.032  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.060   1.219  -0.354  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.417   1.361  -0.410  1.00  0.00           C  
HETATM    7  I1  UNL     1      -2.320   3.190  -0.997  1.00  0.00           I  
HETATM    8  C5  UNL     1      -2.181   0.270  -0.072  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.598  -0.907   0.306  1.00  0.00           C  
HETATM   10  I2  UNL     1      -2.745  -2.609   0.835  1.00  0.00           I  
HETATM   11  C7  UNL     1      -0.195  -1.075   0.371  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.322  -2.278   0.757  1.00  0.00           O  
HETATM   13  H1  UNL     1       3.621   1.009  -0.780  1.00  0.00           H  
HETATM   14  H2  UNL     1       0.592   2.040  -0.608  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.256   0.347  -0.105  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.239  -2.586   0.862  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   13
CONECT    4    5    5   11
CONECT    5    6   14
CONECT    6    7    8    8
CONECT    8    9   15
CONECT    9   10   11   11
CONECT   11   12
CONECT   12   16
END
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SMILES for HMDB0246057 (3,5-Diiodosalicylic acid)

OC(=O)C1=C(O)C(I)=CC(I)=C1
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INCHI for HMDB0246057 (3,5-Diiodosalicylic acid)

InChI=1S/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,5-DiiodosalicylateGenerator
2-HYDROXY-3,5-diiodobenzoateHMDB
3,5-Diiodosalicylic acid, monolithium saltHMDB
Lithium diiodosalicylateHMDB
3,5-Diiodosalicylic acid, disodium saltHMDB
3,5-Diiodosalicylic acid, lithium saltHMDB
3,5-Diiodosalicylic acid, monosodium saltHMDB
Lithium di-iodosalicylateHMDB
Lithium diiodosalicilateHMDB
Chemical FormulaC7H4I2O3
Average Molecular Weight389.9138
Monoisotopic Molecular Weight389.824980834
IUPAC Name2-hydroxy-3,5-diiodobenzoic acid
Traditional Name3,5-diiodosalicylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=C(O)C(I)=CC(I)=C1
InChI Identifier
InChI=1S/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
InChI KeyDHZVWQPHNWDCFS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentSalicylic acids
Alternative Parents
Substituents
  • Salicylic acid
  • 3-halobenzoic acid or derivatives
  • Halobenzoic acid or derivatives
  • 3-halobenzoic acid
  • Halobenzoic acid
  • Benzoic acid
  • 4-halophenol
  • 2-iodophenol
  • 2-halophenol
  • 4-iodophenol
  • Benzoyl
  • Iodobenzene
  • Phenol
  • Halobenzene
  • Aryl iodide
  • Aryl halide
  • Vinylogous acid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organoiodide
  • Organohalogen compound
  • Organic oxide
  • 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
logP3.13ALOGPS
logP3.84ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)2.51ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity62.02 m³·mol⁻¹ChemAxon
Polarizability23.86 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+154.8430932474
DeepCCS[M-H]-152.35630932474
DeepCCS[M-2H]-187.84130932474
DeepCCS[M+Na]+162.44130932474
AllCCS[M+H]+170.232859911
AllCCS[M+H-H2O]+166.932859911
AllCCS[M+NH4]+173.132859911
AllCCS[M+Na]+174.032859911
AllCCS[M-H]-150.932859911
AllCCS[M+Na-2H]-152.732859911
AllCCS[M+HCOO]-154.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,5-Diiodosalicylic acidOC(=O)C1=C(O)C(I)=CC(I)=C13222.3Standard polar33892256
3,5-Diiodosalicylic acidOC(=O)C1=C(O)C(I)=CC(I)=C12126.2Standard non polar33892256
3,5-Diiodosalicylic acidOC(=O)C1=C(O)C(I)=CC(I)=C12067.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Diiodosalicylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0079-0019000000-549b5f3af86fddfe3b422017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Diiodosalicylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Diiodosalicylic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Diiodosalicylic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Diiodosalicylic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Diiodosalicylic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Diiodosalicylic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Diiodosalicylic acid GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Diiodosalicylic acid 10V, Positive-QTOFsplash10-0006-0009000000-28df5e08967422c399002017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Diiodosalicylic acid 20V, Positive-QTOFsplash10-00dl-0009000000-17b1d76d0781933a3d1d2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Diiodosalicylic acid 40V, Positive-QTOFsplash10-00xr-0009000000-75c3dc4eeb15ad5907ae2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Diiodosalicylic acid 10V, Negative-QTOFsplash10-000l-0009000000-20d8f6db3a19ffeb09102017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Diiodosalicylic acid 20V, Negative-QTOFsplash10-0006-0009000000-2348bc4c6665dd9980442017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Diiodosalicylic acid 40V, Negative-QTOFsplash10-0006-0109000000-e0867640df2781e698be2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Diiodosalicylic acid 10V, Positive-QTOFsplash10-00di-0009000000-608594d2711e782a277f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Diiodosalicylic acid 20V, Positive-QTOFsplash10-00di-0009000000-7bc5e5a27ccdfe1a7fad2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Diiodosalicylic acid 40V, Positive-QTOFsplash10-00dl-0239000000-2977d48623fd6e01ca832021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Diiodosalicylic acid 10V, Negative-QTOFsplash10-000l-0009000000-612fc5621eb81d97b9292021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Diiodosalicylic acid 20V, Negative-QTOFsplash10-0006-0009000000-263a52f1c2b8ee3a6d652021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Diiodosalicylic acid 40V, Negative-QTOFsplash10-004l-1908000000-1ff089c4ab2657b49d072021-10-12Wishart 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 IDDB04674
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8310
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8631
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 ]