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Showing metabocard for 2-Iodobenzoic acid (HMDB0245179)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:16:34 UTC
Update Date2021-09-26 22:53:30 UTC
HMDB IDHMDB0245179
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Iodobenzoic acid
Description2-Iodobenzoic acid, also known as 2-iodobenzoate or 2-jod-benzoesaeure, 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-Iodobenzoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-iodobenzoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Iodobenzoic 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 HMDB0245179 (2-Iodobenzoic acid)


  Mrv1652309112100162D          

 10 10  0  0  0  0            999 V2000
    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
    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   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
  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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0245179 (2-Iodobenzoic acid)

HMDB0245179
     RDKit          3D
2-Iodobenzoic acid
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.5303    1.6085   -0.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0435    0.4525   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096   -0.6219   -0.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6207    0.1810   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1411   -1.0925   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2238   -1.3388   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1373   -0.2984    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6470    0.9873    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870    1.2117    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739    3.1878    0.0879 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929   -1.2954    0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241   -1.9190   -0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144   -2.3393   -0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2075   -0.5281    0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191    1.8045    0.2202 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9  4  1  0
  3 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
M  END
Download

3D SDF for HMDB0245179 (2-Iodobenzoic acid)


  Mrv1652309112100162D          

 10 10  0  0  0  0            999 V2000
    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
    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   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
  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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245179

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC=CC=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)

> <INCHI_KEY>
CJNZAXGUTKBIHP-UHFFFAOYSA-N

> <FORMULA>
C7H5IO2

> <MOLECULAR_WEIGHT>
248.019

> <EXACT_MASS>
247.93342

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
17.171500156825196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-iodobenzoic acid

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.559773202333333

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3004298044586733

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
46.676700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-iodobenzoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0245179 (2-Iodobenzoic acid)

HMDB0245179
     RDKit          3D
2-Iodobenzoic acid
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.5303    1.6085   -0.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0435    0.4525   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096   -0.6219   -0.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6207    0.1810   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1411   -1.0925   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2238   -1.3388   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1373   -0.2984    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6470    0.9873    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870    1.2117    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739    3.1878    0.0879 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929   -1.2954    0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241   -1.9190   -0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144   -2.3393   -0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2075   -0.5281    0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191    1.8045    0.2202 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9  4  1  0
  3 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
M  END
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PDB for HMDB0245179 (2-Iodobenzoic acid)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+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  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   10  I   UNK     0      -1.334   2.310   0.000  0.00  0.00           I+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0245179 (2-Iodobenzoic acid)

COMPND    HMDB0245179
HETATM    1  O1  UNL     1       2.530   1.609  -0.154  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.043   0.452  -0.182  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.910  -0.622  -0.306  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.621   0.181  -0.090  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.141  -1.092  -0.125  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.224  -1.339  -0.036  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.137  -0.298   0.090  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.647   0.987   0.124  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.287   1.212   0.035  1.00  0.00           C  
HETATM   10  I1  UNL     1       0.474   3.188   0.088  1.00  0.00           I  
HETATM   11  H1  UNL     1       2.893  -1.295   0.464  1.00  0.00           H  
HETATM   12  H2  UNL     1       0.824  -1.919  -0.222  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.614  -2.339  -0.063  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.207  -0.528   0.157  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.319   1.805   0.220  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   11
CONECT    4    5    5    9
CONECT    5    6   12
CONECT    6    7    7   13
CONECT    7    8   14
CONECT    8    9    9   15
CONECT    9   10
END
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SMILES for HMDB0245179 (2-Iodobenzoic acid)

OC(=O)C1=CC=CC=C1I
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INCHI for HMDB0245179 (2-Iodobenzoic acid)

InChI=1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Jod-benzoesaeureChEBI
O-Iodobenzoic acidChEBI
O-Jod-benzoesaeureChEBI
O-IodobenzoateGenerator
2-IodobenzoateGenerator
2-Iodobenzoic acid, 123I-labeledHMDB
2-Iodobenzoic acid, 125I-labeledHMDB
2-Iodobenzoic acid, 131I-labeledHMDB
2-Iodobenzoic acid, monosodium saltHMDB
2-Iodobenzoic acid, monosodium salt, 131I-labeledHMDB
2-Iodobenzoic acid, potassium saltHMDB
2-Iodobenzoic-(125)I acidHMDB
OISBHMDB
ProgonasylHMDB
O-Iodobenzoic-(125)I acidHMDB
Ortho-iodo-sodium benzoateHMDB
Sodium 2-iodobenzoateHMDB
Chemical FormulaC7H5IO2
Average Molecular Weight248.019
Monoisotopic Molecular Weight247.93342
IUPAC Name2-iodobenzoic acid
Traditional Name2-iodobenzoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC=CC=C1I
InChI Identifier
InChI=1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
InChI KeyCJNZAXGUTKBIHP-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
  • 2-halobenzoic acid
  • 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 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
logP2.51ALOGPS
logP2.56ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)3.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity46.68 m³·mol⁻¹ChemAxon
Polarizability17.17 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]+134.20430932474
DeepCCS[M-H]-131.6330932474
DeepCCS[M-2H]-167.39730932474
DeepCCS[M+Na]+141.82630932474
AllCCS[M+H]+151.332859911
AllCCS[M+H-H2O]+147.532859911
AllCCS[M+NH4]+154.932859911
AllCCS[M+Na]+156.032859911
AllCCS[M-H]-135.732859911
AllCCS[M+Na-2H]-137.732859911
AllCCS[M+HCOO]-140.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Iodobenzoic acidOC(=O)C1=CC=CC=C1I2598.6Standard polar33892256
2-Iodobenzoic acidOC(=O)C1=CC=CC=C1I1570.4Standard non polar33892256
2-Iodobenzoic acidOC(=O)C1=CC=CC=C1I1593.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Iodobenzoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-002b-3290000000-8b3a403fdfbad57c8a472021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Iodobenzoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Iodobenzoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Iodobenzoic 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-Iodobenzoic acid 10V, Positive-QTOFsplash10-001i-0090000000-38d35a1a364f984bb31e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Iodobenzoic acid 20V, Positive-QTOFsplash10-001i-0090000000-9be1c78dc77019ee760c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Iodobenzoic acid 40V, Positive-QTOFsplash10-0ue9-4390000000-fb2cb877af289ae7750a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Iodobenzoic acid 10V, Negative-QTOFsplash10-0udi-0090000000-e4a4642d437a7ddff41c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Iodobenzoic acid 20V, Negative-QTOFsplash10-0udi-0090000000-c79f69347226b507ed672021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Iodobenzoic acid 40V, Negative-QTOFsplash10-0udi-1190000000-8125ec6fb5292bc656982021-10-12Wishart 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 ID6675
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Iodobenzoic_acid
METLIN IDNot Available
PubChem Compound6941
PDB IDNot Available
ChEBI ID287979
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 ]