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Showing metabocard for Iophenoxic acid (HMDB0253546)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:14:49 UTC
Update Date2021-09-26 23:06:50 UTC
HMDB IDHMDB0253546
Secondary Accession NumbersNone
Metabolite Identification
Common NameIophenoxic acid
DescriptionIophenoxic acid, also known as iophenoxate, belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. Based on a literature review very few articles have been published on Iophenoxic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Iophenoxic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Iophenoxic 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 HMDB0253546 (Iophenoxic acid)


  Mrv1572004221605142D          

 17 17  0  0  0  0            999 V2000
   -2.1434   -0.4125    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
   -0.7145    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
   -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    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
    2.1434   -0.4125    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0253546 (Iophenoxic acid)

HMDB0253546
     RDKit          3D
Iophenoxic acid
 28 28  0  0  0  0  0  0  0  0999 V2000
   -3.3721    0.6272   -0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159    1.0211    0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2331    0.3524    0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001    0.7288   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9552    0.1976   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2900   -1.0170   -1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635   -2.2113   -1.9520 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931   -1.5060   -1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6208   -0.7690   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6046   -1.5005   -0.4971 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233    0.4666    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435    1.2450    0.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0331    0.9335    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235    2.8204    0.8346 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4845   -1.0695    0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439   -1.7499    1.6318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6142   -1.7762    0.5170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4322    0.3822   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3699    1.4880   -1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8649   -0.2031   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755    0.6725    1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445    2.1132    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596    0.7356    1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967    0.4924   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222    1.8582   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363   -2.4807   -1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2879    0.9032    0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184   -2.7545    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13  5  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  8 26  1  0
 12 27  1  0
 17 28  1  0
M  END
Download

3D SDF for HMDB0253546 (Iophenoxic acid)


  Mrv1572004221605142D          

 17 17  0  0  0  0            999 V2000
   -2.1434   -0.4125    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
   -0.7145    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
   -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    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
    2.1434   -0.4125    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253546

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(CC1=C(I)C(O)=C(I)C=C1I)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H11I3O3/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5,15H,2-3H2,1H3,(H,16,17)

> <INCHI_KEY>
GOIQOQCNFWYSTQ-UHFFFAOYSA-N

> <FORMULA>
C11H11I3O3

> <MOLECULAR_WEIGHT>
571.919

> <EXACT_MASS>
571.78423

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
36.34933577528012

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoic acid

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
5.5263858269999995

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.777878268924818

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4273509470490415

> <JCHEM_PKA_STRONGEST_BASIC>
-7.2866411055685925

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
93.21050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iophenoxic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0253546 (Iophenoxic acid)

HMDB0253546
     RDKit          3D
Iophenoxic acid
 28 28  0  0  0  0  0  0  0  0999 V2000
   -3.3721    0.6272   -0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159    1.0211    0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2331    0.3524    0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001    0.7288   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9552    0.1976   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2900   -1.0170   -1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635   -2.2113   -1.9520 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931   -1.5060   -1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6208   -0.7690   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6046   -1.5005   -0.4971 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233    0.4666    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435    1.2450    0.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0331    0.9335    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235    2.8204    0.8346 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4845   -1.0695    0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439   -1.7499    1.6318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6142   -1.7762    0.5170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4322    0.3822   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3699    1.4880   -1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8649   -0.2031   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755    0.6725    1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445    2.1132    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596    0.7356    1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967    0.4924   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222    1.8582   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363   -2.4807   -1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2879    0.9032    0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184   -2.7545    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13  5  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  8 26  1  0
 12 27  1  0
 17 28  1  0
M  END
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PDB for HMDB0253546 (Iophenoxic acid)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   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
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  I   UNK     0       1.334   3.850   0.000  0.00  0.00           I+0
HETATM   13  I   UNK     0       4.001  -0.770   0.000  0.00  0.00           I+0
HETATM   14  I   UNK     0      -1.334  -0.770   0.000  0.00  0.00           I+0
HETATM   15  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    5                                                       
CONECT    3    5    6                                                       
CONECT    4    7    8                                                       
CONECT    5    2    3   11                                                  
CONECT    6    3    7    9                                                  
CONECT    7    4    6   12                                                  
CONECT    8    4   10   13                                                  
CONECT    9    6   10   14                                                  
CONECT   10    8    9   15                                                  
CONECT   11    5   16   17                                                  
CONECT   12    7                                                            
CONECT   13    8                                                            
CONECT   14    9                                                            
CONECT   15   10                                                            
CONECT   16   11                                                            
CONECT   17   11                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END
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3D PDB for HMDB0253546 (Iophenoxic acid)

COMPND    HMDB0253546
HETATM    1  C1  UNL     1      -3.372   0.627  -0.612  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.616   1.021   0.628  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.233   0.352   0.706  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.400   0.729  -0.450  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.955   0.198  -0.521  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.290  -1.017  -1.037  1.00  0.00           C  
HETATM    7  I1  UNL     1      -0.163  -2.211  -1.952  1.00  0.00           I  
HETATM    8  C7  UNL     1       2.593  -1.506  -1.035  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.621  -0.769  -0.505  1.00  0.00           C  
HETATM   10  I2  UNL     1       5.605  -1.501  -0.497  1.00  0.00           I  
HETATM   11  C9  UNL     1       3.323   0.467   0.026  1.00  0.00           C  
HETATM   12  O1  UNL     1       4.343   1.245   0.574  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.033   0.934   0.017  1.00  0.00           C  
HETATM   14  I3  UNL     1       1.623   2.820   0.835  1.00  0.00           I  
HETATM   15  C11 UNL     1      -1.484  -1.070   0.962  1.00  0.00           C  
HETATM   16  O2  UNL     1      -0.644  -1.750   1.632  1.00  0.00           O  
HETATM   17  O3  UNL     1      -2.614  -1.776   0.517  1.00  0.00           O  
HETATM   18  H1  UNL     1      -4.432   0.382  -0.384  1.00  0.00           H  
HETATM   19  H2  UNL     1      -3.370   1.488  -1.310  1.00  0.00           H  
HETATM   20  H3  UNL     1      -2.865  -0.203  -1.152  1.00  0.00           H  
HETATM   21  H4  UNL     1      -3.176   0.672   1.524  1.00  0.00           H  
HETATM   22  H5  UNL     1      -2.544   2.113   0.654  1.00  0.00           H  
HETATM   23  H6  UNL     1      -0.760   0.736   1.679  1.00  0.00           H  
HETATM   24  H7  UNL     1      -0.997   0.492  -1.388  1.00  0.00           H  
HETATM   25  H8  UNL     1      -0.322   1.858  -0.493  1.00  0.00           H  
HETATM   26  H9  UNL     1       2.836  -2.481  -1.452  1.00  0.00           H  
HETATM   27  H10 UNL     1       5.288   0.903   0.580  1.00  0.00           H  
HETATM   28  H11 UNL     1      -2.518  -2.754   0.292  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   15   23
CONECT    4    5   24   25
CONECT    5    6    6   13
CONECT    6    7    8
CONECT    8    9    9   26
CONECT    9   10   11
CONECT   11   12   13   13
CONECT   12   27
CONECT   13   14
CONECT   15   16   16   17
CONECT   17   28
END
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SMILES for HMDB0253546 (Iophenoxic acid)

CCC(CC1=C(I)C(O)=C(I)C=C1I)C(O)=O
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INCHI for HMDB0253546 (Iophenoxic acid)

InChI=1S/C11H11I3O3/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5,15H,2-3H2,1H3,(H,16,17)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
IophenoxateGenerator
alpha-Ethyl-3-hydroxy-2,4,6-triiodohydrocinnamic acidMeSH
Iophenoic acidChEMBL
TeridaxChEMBL
IophenoateGenerator
2-[(3-Hydroxy-2,4,6-triiodophenyl)methyl]butanoateGenerator
Iophenoxic acidMeSH
Chemical FormulaC11H11I3O3
Average Molecular Weight571.919
Monoisotopic Molecular Weight571.78423
IUPAC Name2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoic acid
Traditional Nameiophenoxic acid
CAS Registry NumberNot Available
SMILES
CCC(CC1=C(I)C(O)=C(I)C=C1I)C(O)=O
InChI Identifier
InChI=1S/C11H11I3O3/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5,15H,2-3H2,1H3,(H,16,17)
InChI KeyGOIQOQCNFWYSTQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassPhenylpropanoic acids
Sub ClassNot Available
Direct ParentPhenylpropanoic acids
Alternative Parents
Substituents
  • 3-phenylpropanoic-acid
  • 4-iodophenol
  • 4-halophenol
  • 2-halophenol
  • 2-iodophenol
  • Phenol
  • Halobenzene
  • Iodobenzene
  • Aryl halide
  • Aryl iodide
  • Monocyclic benzene moiety
  • Benzenoid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • 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
logP4.83ALOGPS
logP5.53ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)2.43ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity93.21 m³·mol⁻¹ChemAxon
Polarizability36.35 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+183.34830932474
DeepCCS[M-H]-180.9930932474
DeepCCS[M-2H]-214.32430932474
DeepCCS[M+Na]+189.67630932474
AllCCS[M+H]+189.732859911
AllCCS[M+H-H2O]+187.932859911
AllCCS[M+NH4]+191.432859911
AllCCS[M+Na]+191.832859911
AllCCS[M-H]-185.032859911
AllCCS[M+Na-2H]-186.932859911
AllCCS[M+HCOO]-189.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Iophenoxic acidCCC(CC1=C(I)C(O)=C(I)C=C1I)C(O)=O4225.2Standard polar33892256
Iophenoxic acidCCC(CC1=C(I)C(O)=C(I)C=C1I)C(O)=O2712.1Standard non polar33892256
Iophenoxic acidCCC(CC1=C(I)C(O)=C(I)C=C1I)C(O)=O2819.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Iophenoxic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Iophenoxic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Iophenoxic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Iophenoxic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Iophenoxic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Iophenoxic acid GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iophenoxic acid 10V, Positive-QTOFsplash10-0fk9-1100090000-71e74a26720d0165265e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iophenoxic acid 20V, Positive-QTOFsplash10-0fb9-2000190000-83d9131883421c12a5f12016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iophenoxic acid 40V, Positive-QTOFsplash10-0a4i-9001100000-a9a985f6214ea1c95eb22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iophenoxic acid 10V, Negative-QTOFsplash10-00di-0000090000-9774074281d76fc864c52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iophenoxic acid 20V, Negative-QTOFsplash10-00b9-0001290000-a997261cba446e5bdf442016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iophenoxic acid 40V, Negative-QTOFsplash10-0005-5009830000-976905a16e9e9ea6265c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iophenoxic acid 10V, Positive-QTOFsplash10-00di-0000190000-05062fb277073ad0017b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iophenoxic acid 20V, Positive-QTOFsplash10-00gi-0000390000-bc2bde2e5122298f4ff12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iophenoxic acid 40V, Positive-QTOFsplash10-053r-2001900000-e5fffce1be0dfbe2bb732021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iophenoxic acid 10V, Negative-QTOFsplash10-00di-0000090000-424c4792e33d44a4f6612021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iophenoxic acid 20V, Negative-QTOFsplash10-00b9-0000190000-ab2aeefd9fc4096f21bb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iophenoxic acid 40V, Negative-QTOFsplash10-002b-1507970000-11bf60a42eefefb3c1bf2021-10-12Wishart 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 ID7041
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7315
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 ]