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Showing metabocard for 2,3,5-Triiodobenzoic acid (HMDB0245436)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:30:20 UTC
Update Date2021-09-26 22:53:54 UTC
HMDB IDHMDB0245436
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,3,5-Triiodobenzoic acid
Description2,3,5-Triiodobenzoic acid, also known as TIBA or acide 2,3,5-triiodobenzoique, belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring. Based on a literature review a significant number of articles have been published on 2,3,5-Triiodobenzoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,3,5-triiodobenzoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,3,5-Triiodobenzoic 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 HMDB0245436 (2,3,5-Triiodobenzoic acid)


  Mrv0541 05041400302D          

 12 12  0  0  0  0            999 V2000
    1.4289    0.8250    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
    1.4289   -0.0000    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
    0.7145   -0.4125    0.0000 C   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
    0.7145    2.0625    0.0000 I   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
    0.7145   -1.2375    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   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
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
M  END
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3D MOL for HMDB0245436 (2,3,5-Triiodobenzoic acid)

HMDB0245436
     RDKit          3D
2,3,5-Triiodobenzoic acid
 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.7472    1.1517   -0.4966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188    0.0962   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -1.0979   -0.2498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819    0.1336   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301    1.3248   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    1.3834   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    3.2398   -0.1490 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203    0.2293    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.9715    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4852   -2.7703    0.5298 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0754   -1.0142    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9972   -2.8431    0.1470 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181   -1.3365    0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    2.2415   -0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2055    0.2330    0.2745 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
M  END
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3D SDF for HMDB0245436 (2,3,5-Triiodobenzoic acid)


  Mrv0541 05041400302D          

 12 12  0  0  0  0            999 V2000
    1.4289    0.8250    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
    1.4289   -0.0000    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
    0.7145   -0.4125    0.0000 C   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
    0.7145    2.0625    0.0000 I   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
    0.7145   -1.2375    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   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
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245436

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)

> <INCHI_KEY>
ZMZGFLUUZLELNE-UHFFFAOYSA-N

> <FORMULA>
C7H3I3O2

> <MOLECULAR_WEIGHT>
499.8109

> <EXACT_MASS>
499.7267096

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.228302967084748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,5-triiodobenzoic acid

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
4.417662159

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.028542675807374

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
73.40169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,5-triiodobenzoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0245436 (2,3,5-Triiodobenzoic acid)

HMDB0245436
     RDKit          3D
2,3,5-Triiodobenzoic acid
 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.7472    1.1517   -0.4966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188    0.0962   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -1.0979   -0.2498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819    0.1336   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301    1.3248   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    1.3834   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    3.2398   -0.1490 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203    0.2293    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.9715    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4852   -2.7703    0.5298 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0754   -1.0142    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9972   -2.8431    0.1470 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181   -1.3365    0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    2.2415   -0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2055    0.2330    0.2745 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
M  END
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PDB for HMDB0245436 (2,3,5-Triiodobenzoic acid)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   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   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   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   0.000   0.000  0.00  0.00           C+0
HETATM    8  I   UNK     0       0.000   0.000   0.000  0.00  0.00           I+0
HETATM    9  I   UNK     0       0.000   0.000   0.000  0.00  0.00           I+0
HETATM   10  I   UNK     0       0.000   0.000   0.000  0.00  0.00           I+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3    4                                                       
CONECT    2    3    5                                                       
CONECT    3    1    2    8                                                  
CONECT    4    1    6    7                                                  
CONECT    5    2    6    9                                                  
CONECT    6    4    5   10                                                  
CONECT    7    4   11   12                                                  
CONECT    8    3                                                            
CONECT    9    5                                                            
CONECT   10    6                                                            
CONECT   11    7                                                            
CONECT   12    7                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0245436 (2,3,5-Triiodobenzoic acid)

COMPND    HMDB0245436
HETATM    1  O1  UNL     1      -2.747   1.152  -0.497  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.119   0.096  -0.308  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.795  -1.098  -0.250  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.682   0.134  -0.151  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.030   1.325  -0.204  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.400   1.383  -0.057  1.00  0.00           C  
HETATM    7  I1  UNL     1       2.431   3.240  -0.149  1.00  0.00           I  
HETATM    8  C5  UNL     1       2.120   0.229   0.153  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.441  -0.972   0.211  1.00  0.00           C  
HETATM   10  I2  UNL     1       2.485  -2.770   0.530  1.00  0.00           I  
HETATM   11  C7  UNL     1       0.075  -1.014   0.063  1.00  0.00           C  
HETATM   12  I3  UNL     1      -0.997  -2.843   0.147  1.00  0.00           I  
HETATM   13  H1  UNL     1      -3.318  -1.336   0.606  1.00  0.00           H  
HETATM   14  H2  UNL     1      -0.530   2.241  -0.370  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.206   0.233   0.274  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
END
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SMILES for HMDB0245436 (2,3,5-Triiodobenzoic acid)

OC(=O)C1=C(I)C(I)=CC(I)=C1
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INCHI for HMDB0245436 (2,3,5-Triiodobenzoic acid)

InChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,3,5-TIBAChEBI
2,3,5-Tri-iodobenzoic acidChEBI
Acide 2,3,5-triiodobenzoiqueChEBI
FloraltoneChEBI
NSC 2582ChEBI
Regim-8ChEBI
TIBAChEBI
Triiodobenzoic acidChEBI
2,3,5-Tri-iodobenzoateGenerator
TriiodobenzoateGenerator
2,3,5-TriiodobenzoateGenerator
2,3,5-Triiodobenzoic acid, ammonia saltHMDB
2,3,5-Triiodobenzoic acid, 14C-labeledHMDB
2,3,5-Triiodobenzoic acid, sodium saltHMDB
2,3,5-Triiodobenzoic acid, potassium saltHMDB
Chemical FormulaC7H3I3O2
Average Molecular Weight499.8109
Monoisotopic Molecular Weight499.7267096
IUPAC Name2,3,5-triiodobenzoic acid
Traditional Name2,3,5-triiodobenzoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=C(I)C(I)=CC(I)=C1
InChI Identifier
InChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)
InChI KeyZMZGFLUUZLELNE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentHalobenzoic acids
Alternative Parents
Substituents
  • Halobenzoic acid
  • 3-halobenzoic acid
  • 2-halobenzoic acid
  • 3-halobenzoic acid or derivatives
  • 2-halobenzoic acid or derivatives
  • Benzoic acid
  • 1-carboxy-2-haloaromatic compound
  • Benzoyl
  • Halobenzene
  • Iodobenzene
  • Aryl halide
  • Aryl iodide
  • Vinylogous halide
  • 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 Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
logP3.6ALOGPS
logP4.42ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)3.03ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity73.4 m³·mol⁻¹ChemAxon
Polarizability28.23 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]+164.41330932474
DeepCCS[M-H]-161.86630932474
DeepCCS[M-2H]-197.51330932474
DeepCCS[M+Na]+172.11330932474
AllCCS[M+H]+180.932859911
AllCCS[M+H-H2O]+178.332859911
AllCCS[M+NH4]+183.332859911
AllCCS[M+Na]+184.032859911
AllCCS[M-H]-162.832859911
AllCCS[M+Na-2H]-164.932859911
AllCCS[M+HCOO]-167.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202214.4031 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.17 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1880.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid526.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid165.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid369.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid237.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid629.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid778.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)755.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1057.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid469.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1505.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid379.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid517.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate922.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA416.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water330.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,3,5-Triiodobenzoic acidOC(=O)C1=C(I)C(I)=CC(I)=C13608.3Standard polar33892256
2,3,5-Triiodobenzoic acidOC(=O)C1=C(I)C(I)=CC(I)=C12279.7Standard non polar33892256
2,3,5-Triiodobenzoic acidOC(=O)C1=C(I)C(I)=CC(I)=C12424.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,3,5-Triiodobenzoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-000t-0102900000-0a5706f29c6658c0a98c2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3,5-Triiodobenzoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3,5-Triiodobenzoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3,5-Triiodobenzoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,5-Triiodobenzoic acid 10V, Positive-QTOFsplash10-0udi-0000090000-43fb6fd0eb269dca93e52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,5-Triiodobenzoic acid 20V, Positive-QTOFsplash10-0udi-0000090000-436e16a54aa0cbb7b7aa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,5-Triiodobenzoic acid 40V, Positive-QTOFsplash10-0pb9-1000940000-2f456d081e6f0bac64442016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,5-Triiodobenzoic acid 10V, Negative-QTOFsplash10-0002-0000900000-71fb881992ff14c45bea2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,5-Triiodobenzoic acid 20V, Negative-QTOFsplash10-0f6t-0000900000-ee88ae06040dd17cc53a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,5-Triiodobenzoic acid 40V, Negative-QTOFsplash10-0udj-0000900000-d7e9bb8c7c6963c70da42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,5-Triiodobenzoic acid 10V, Positive-QTOFsplash10-001i-0000920000-f2132d5a9b2fd9374f5d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,5-Triiodobenzoic acid 20V, Positive-QTOFsplash10-001i-0000940000-d51abcd50ae00dc75f732021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,5-Triiodobenzoic acid 40V, Positive-QTOFsplash10-001i-0000900000-d9a9a30bb8d925340f0a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,5-Triiodobenzoic acid 10V, Negative-QTOFsplash10-0002-0000900000-ecd88b98226a57c028842021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,5-Triiodobenzoic acid 20V, Negative-QTOFsplash10-0udi-0000900000-90fbdd12a4510fabd5ee2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,5-Triiodobenzoic acid 40V, Negative-QTOFsplash10-0udi-0000900000-90fbdd12a4510fabd5ee2021-10-12Wishart 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID6682
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6948
PDB IDNot Available
ChEBI ID73175
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1233671
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 ]