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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:57:32 UTC

Update Date

2021-09-26 22:54:38 UTC

HMDB ID

HMDB0245911

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Iodothyroacetic acid

Description

3-Iodothyroacetic acid belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Based on a literature review very few articles have been published on 3-Iodothyroacetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-iodothyroacetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Iodothyroacetic 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0245911
     RDKit          3D
3-Iodothyroacetic acid
 30 31  0  0  0  0  0  0  0  0999 V2000
    4.0212   -1.7848    0.9267 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7081   -0.7395    0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0018   -0.7626    1.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950    0.4824    0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105    0.2627   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6635    0.4644    0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673    0.2483    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924   -0.1574   -0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1974   -0.3609   -1.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3255   -0.2023   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9534    1.0256   -0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1070    1.2520    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6646    0.2322    0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8236    0.4181    1.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0414   -1.0037    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8884   -1.2122    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1286   -0.3602   -1.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558   -0.9874   -3.8554 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352   -0.1455   -1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8002   -1.0755    0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7697    0.8111   -0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597    1.2727    1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761    0.7868    1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449    0.4060    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754    1.8831   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6067    2.2116    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2597    1.3295    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4991   -1.7842    1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247   -2.1932    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2267   -0.3170   -2.1418 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  8 17  1  0
 17 18  1  0
 17 19  2  0
 19  5  1  0
 16 10  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
 11 25  1  0
 12 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
 19 30  1  0
M  END


  Mrv1652309112100572D          

 19 20  0  0  0  0            999 V2000
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    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
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245911

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CC1=CC(I)=C(OC2=CC=C(O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H11IO4/c15-12-7-9(8-14(17)18)1-6-13(12)19-11-4-2-10(16)3-5-11/h1-7,16H,8H2,(H,17,18)

> <INCHI_KEY>
JDBDXSUPAYTFGB-UHFFFAOYSA-N

> <FORMULA>
C14H11IO4

> <MOLECULAR_WEIGHT>
370.142

> <EXACT_MASS>
369.9702

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
29.672301508463896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(4-hydroxyphenoxy)-3-iodophenyl]acetic acid

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
3.7366604449999996

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.683710784243686

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8396412523326835

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7061159588916675

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
78.94980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(4-hydroxyphenoxy)-3-iodophenyl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245911
     RDKit          3D
3-Iodothyroacetic acid
 30 31  0  0  0  0  0  0  0  0999 V2000
    4.0212   -1.7848    0.9267 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7081   -0.7395    0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0018   -0.7626    1.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950    0.4824    0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105    0.2627   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6635    0.4644    0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673    0.2483    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924   -0.1574   -0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1974   -0.3609   -1.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3255   -0.2023   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9534    1.0256   -0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1070    1.2520    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6646    0.2322    0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8236    0.4181    1.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0414   -1.0037    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8884   -1.2122    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1286   -0.3602   -1.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558   -0.9874   -3.8554 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352   -0.1455   -1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8002   -1.0755    0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7697    0.8111   -0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597    1.2727    1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761    0.7868    1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449    0.4060    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754    1.8831   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6067    2.2116    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2597    1.3295    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4991   -1.7842    1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247   -2.1932    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2267   -0.3170   -2.1418 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  8 17  1  0
 17 18  1  0
 17 19  2  0
 19  5  1  0
 16 10  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
 11 25  1  0
 12 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
 19 30  1  0
M  END

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       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   19  I   UNK     0       4.001 -10.010   0.000  0.00  0.00           I+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    3    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   10                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0245911
HETATM    1  O1  UNL     1       4.021  -1.785   0.927  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.708  -0.739   0.885  1.00  0.00           C  
HETATM    3  O2  UNL     1       6.002  -0.763   1.367  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.095   0.482   0.315  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.710   0.263  -0.132  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.663   0.464   0.741  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.367   0.248   0.288  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.092  -0.157  -0.992  1.00  0.00           C  
HETATM    9  O3  UNL     1      -1.197  -0.361  -1.405  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.326  -0.202  -0.658  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.953   1.026  -0.638  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.107   1.252   0.104  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.665   0.232   0.854  1.00  0.00           C  
HETATM   14  O4  UNL     1      -5.824   0.418   1.613  1.00  0.00           O  
HETATM   15  C11 UNL     1      -4.041  -1.004   0.840  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.888  -1.212   0.093  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.129  -0.360  -1.866  1.00  0.00           C  
HETATM   18  I1  UNL     1       0.756  -0.987  -3.855  1.00  0.00           I  
HETATM   19  C14 UNL     1       2.435  -0.145  -1.420  1.00  0.00           C  
HETATM   20  H1  UNL     1       6.800  -1.076   0.827  1.00  0.00           H  
HETATM   21  H2  UNL     1       4.770   0.811  -0.517  1.00  0.00           H  
HETATM   22  H3  UNL     1       4.160   1.273   1.114  1.00  0.00           H  
HETATM   23  H4  UNL     1       1.876   0.787   1.759  1.00  0.00           H  
HETATM   24  H5  UNL     1      -0.445   0.406   0.969  1.00  0.00           H  
HETATM   25  H6  UNL     1      -2.575   1.883  -1.204  1.00  0.00           H  
HETATM   26  H7  UNL     1      -4.607   2.212   0.126  1.00  0.00           H  
HETATM   27  H8  UNL     1      -6.260   1.330   1.607  1.00  0.00           H  
HETATM   28  H9  UNL     1      -4.499  -1.784   1.436  1.00  0.00           H  
HETATM   29  H10 UNL     1      -2.425  -2.193   0.103  1.00  0.00           H  
HETATM   30  H11 UNL     1       3.227  -0.317  -2.142  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   20
CONECT    4    5   21   22
CONECT    5    6    6   19
CONECT    6    7   23
CONECT    7    8    8   24
CONECT    8    9   17
CONECT    9   10
CONECT   10   11   11   16
CONECT   11   12   25
CONECT   12   13   13   26
CONECT   13   14   15
CONECT   14   27
CONECT   15   16   16   28
CONECT   16   29
CONECT   17   18   19   19
CONECT   19   30
END

HMDB0245911
     RDKit          3D
3-Iodothyroacetic acid
 30 31  0  0  0  0  0  0  0  0999 V2000
    4.0212   -1.7848    0.9267 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7081   -0.7395    0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0018   -0.7626    1.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950    0.4824    0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105    0.2627   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6635    0.4644    0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673    0.2483    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924   -0.1574   -0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1974   -0.3609   -1.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3255   -0.2023   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9534    1.0256   -0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1070    1.2520    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6646    0.2322    0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8236    0.4181    1.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0414   -1.0037    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8884   -1.2122    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1286   -0.3602   -1.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558   -0.9874   -3.8554 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352   -0.1455   -1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8002   -1.0755    0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7697    0.8111   -0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597    1.2727    1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761    0.7868    1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449    0.4060    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754    1.8831   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6067    2.2116    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2597    1.3295    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4991   -1.7842    1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247   -2.1932    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2267   -0.3170   -2.1418 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  8 17  1  0
 17 18  1  0
 17 19  2  0
 19  5  1  0
 16 10  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
 11 25  1  0
 12 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
 19 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Iodothyroacetate	Generator

Chemical Formula

C₁₄H₁₁IO₄

Average Molecular Weight

370.142

Monoisotopic Molecular Weight

369.9702

IUPAC Name

2-[4-(4-hydroxyphenoxy)-3-iodophenyl]acetic acid

Traditional Name

[4-(4-hydroxyphenoxy)-3-iodophenyl]acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CC1=CC(I)=C(OC2=CC=C(O)C=C2)C=C1

InChI Identifier

InChI=1S/C14H11IO4/c15-12-7-9(8-14(17)18)1-6-13(12)19-11-4-2-10(16)3-5-11/h1-7,16H,8H2,(H,17,18)

InChI Key

JDBDXSUPAYTFGB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Diaryl ether
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Iodobenzene
Halobenzene
Aryl halide
Aryl iodide
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Organohalogen compound
Organoiodide
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.25	ALOGPS
logP	3.74	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	2.84	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	78.95 m³·mol⁻¹	ChemAxon
Polarizability	29.67 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	177.073	30932474
DeepCCS	[M-H]-	174.715	30932474
DeepCCS	[M-2H]-	207.602	30932474
DeepCCS	[M+Na]+	183.166	30932474
AllCCS	[M+H]+	174.5	32859911
AllCCS	[M+H-H2O]+	171.6	32859911
AllCCS	[M+NH4]+	177.2	32859911
AllCCS	[M+Na]+	178.0	32859911
AllCCS	[M-H]-	162.1	32859911
AllCCS	[M+Na-2H]-	162.2	32859911
AllCCS	[M+HCOO]-	162.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Iodothyroacetic acid	OC(=O)CC1=CC(I)=C(OC2=CC=C(O)C=C2)C=C1	4216.7	Standard polar	33892256
3-Iodothyroacetic acid	OC(=O)CC1=CC(I)=C(OC2=CC=C(O)C=C2)C=C1	2644.3	Standard non polar	33892256
3-Iodothyroacetic acid	OC(=O)CC1=CC(I)=C(OC2=CC=C(O)C=C2)C=C1	2755.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Iodothyroacetic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-1129000000-903b20c980adca7899b1	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Iodothyroacetic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Iodothyroacetic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Iodothyroacetic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Iodothyroacetic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Iodothyroacetic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Iodothyroacetic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Iodothyroacetic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Iodothyroacetic acid 10V, Positive-QTOF	splash10-0fk9-0009000000-4a75a4d46119f7faa399	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Iodothyroacetic acid 20V, Positive-QTOF	splash10-0udi-0009000000-c1b164e2cbbde4a914cb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Iodothyroacetic acid 40V, Positive-QTOF	splash10-015c-0191000000-7f37a158d74b43b34ff7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Iodothyroacetic acid 10V, Negative-QTOF	splash10-00di-0009000000-34d41cba65f8d4adc7bf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Iodothyroacetic acid 20V, Negative-QTOF	splash10-014i-1009000000-d9e64083b6f71ee1acc0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Iodothyroacetic acid 40V, Negative-QTOF	splash10-05o0-4963000000-45868c96900ca63feb87	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

38236333

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91582103

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for 3-Iodothyroacetic acid (HMDB0245911)

MOL for HMDB0245911 (3-Iodothyroacetic acid)

3D MOL for HMDB0245911 (3-Iodothyroacetic acid)

3D SDF for HMDB0245911 (3-Iodothyroacetic acid)

3D-SDF for HMDB0245911 (3-Iodothyroacetic acid)

PDB for HMDB0245911 (3-Iodothyroacetic acid)

3D PDB for HMDB0245911 (3-Iodothyroacetic acid)

SMILES for HMDB0245911 (3-Iodothyroacetic acid)

INCHI for HMDB0245911 (3-Iodothyroacetic acid)

Structure for HMDB0245911 (3-Iodothyroacetic acid)

3D Structure for HMDB0245911 (3-Iodothyroacetic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra