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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:02:25 UTC

Update Date

2021-09-26 23:04:37 UTC

HMDB ID

HMDB0252194

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fenclofenac

Description

Fenclofenac 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. Due to its side effects it was withdrawn from the UK and US in the 1980s. Fenclofenac is an extremely weak basic (essentially neutral) compound (based on its pKa). Fenclofenac is a nonsteroidal anti-inflammatory drug (NSAID) previously used in rheumatism. It can also cause lichen planus. It has mild immunosuppressive effects and may displace thyroid hormone from its binding protein. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fenclofenac is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fenclofenac 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

HMDB0252194
     RDKit          3D
Fenclofenac
 29 30  0  0  0  0  0  0  0  0999 V2000
    2.5200    0.6028   -1.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734    1.5957   -0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719    2.8053   -1.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2354    1.5682    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8223    0.2472    0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494   -0.5658    1.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360   -1.8038    2.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9755   -2.2662    1.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390   -1.4375    1.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393   -0.2057    0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2668    0.6186   -0.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5351    0.3578   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6395    1.0757   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8762    0.7623   -0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460   -0.2774   -1.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6353   -0.6783   -2.1714 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9337   -0.9934   -1.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939   -0.6721   -1.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739   -1.5973   -1.9562 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7777    2.9567   -2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0078    2.0031    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406    2.2475    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6690   -0.2550    2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320   -2.4212    2.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481   -3.2425    2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608   -1.8292    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001    1.8971    0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7322    1.3301   -0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0440   -1.8227   -2.6386 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  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 10  5  1  0
 18 12  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 13 27  1  0
 14 28  1  0
 17 29  1  0
M  END

  Mrv1572004221606202D          

 19 20  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    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
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 Cl  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
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 12  4  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 13 11  2  0  0  0  0
 14  7  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 14  2  0  0  0  0
 18 14  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252194

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CC1=CC=CC=C1OC1=C(Cl)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H10Cl2O3/c15-10-5-6-13(11(16)8-10)19-12-4-2-1-3-9(12)7-14(17)18/h1-6,8H,7H2,(H,17,18)

> <INCHI_KEY>
IDKAXRLETRCXKS-UHFFFAOYSA-N

> <FORMULA>
C14H10Cl2O3

> <MOLECULAR_WEIGHT>
297.13

> <EXACT_MASS>
296.0006996

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
27.77430197831169

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(2,4-dichlorophenoxy)phenyl]acetic acid

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
4.319370641

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5493285278387243

> <JCHEM_PKA_STRONGEST_BASIC>
-3.730778966771257

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
73.21600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fenclofenac

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252194
     RDKit          3D
Fenclofenac
 29 30  0  0  0  0  0  0  0  0999 V2000
    2.5200    0.6028   -1.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734    1.5957   -0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719    2.8053   -1.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2354    1.5682    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8223    0.2472    0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494   -0.5658    1.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360   -1.8038    2.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9755   -2.2662    1.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390   -1.4375    1.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393   -0.2057    0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2668    0.6186   -0.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5351    0.3578   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6395    1.0757   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8762    0.7623   -0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460   -0.2774   -1.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6353   -0.6783   -2.1714 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9337   -0.9934   -1.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939   -0.6721   -1.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739   -1.5973   -1.9562 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7777    2.9567   -2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0078    2.0031    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406    2.2475    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6690   -0.2550    2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320   -2.4212    2.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481   -3.2425    2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608   -1.8292    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001    1.8971    0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7322    1.3301   -0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0440   -1.8227   -2.6386 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  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 10  5  1  0
 18 12  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 13 27  1  0
 14 28  1  0
 17 29  1  0
M  END

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       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0      12.003   6.930   0.000  0.00  0.00          Cl+0
HETATM   16 Cl   UNK     0       9.336   2.310   0.000  0.00  0.00          Cl+0
HETATM   17  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    9                                                       
CONECT    4    2   12                                                       
CONECT    5    6   10                                                       
CONECT    6    5   13                                                       
CONECT    7    9   14                                                       
CONECT    8   10   11                                                       
CONECT    9    3    7   12                                                  
CONECT   10    5    8   15                                                  
CONECT   11    8   13   16                                                  
CONECT   12    4    9   19                                                  
CONECT   13    6   11   19                                                  
CONECT   14    7   17   18                                                  
CONECT   15   10                                                            
CONECT   16   11                                                            
CONECT   17   14                                                            
CONECT   18   14                                                            
CONECT   19   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0252194
HETATM    1  O1  UNL     1       2.520   0.603  -1.674  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.573   1.596  -0.923  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.972   2.805  -1.459  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.235   1.568   0.521  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.822   0.247   0.995  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.649  -0.566   1.734  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.236  -1.804   2.166  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.976  -2.266   1.869  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.139  -1.438   1.119  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.539  -0.206   0.684  1.00  0.00           C  
HETATM   11  O3  UNL     1      -0.267   0.619  -0.054  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.535   0.358  -0.516  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.639   1.076  -0.125  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.876   0.762  -0.627  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.046  -0.277  -1.532  1.00  0.00           C  
HETATM   16 CL1  UNL     1      -5.635  -0.678  -2.171  1.00  0.00          CL  
HETATM   17  C13 UNL     1      -2.934  -0.993  -1.921  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.694  -0.672  -1.412  1.00  0.00           C  
HETATM   19 CL2  UNL     1      -0.274  -1.597  -1.956  1.00  0.00          CL  
HETATM   20  H1  UNL     1       3.778   2.957  -2.035  1.00  0.00           H  
HETATM   21  H2  UNL     1       3.008   2.003   1.168  1.00  0.00           H  
HETATM   22  H3  UNL     1       1.341   2.248   0.634  1.00  0.00           H  
HETATM   23  H4  UNL     1       3.669  -0.255   2.004  1.00  0.00           H  
HETATM   24  H5  UNL     1       2.932  -2.421   2.755  1.00  0.00           H  
HETATM   25  H6  UNL     1       0.648  -3.242   2.209  1.00  0.00           H  
HETATM   26  H7  UNL     1      -0.861  -1.829   0.910  1.00  0.00           H  
HETATM   27  H8  UNL     1      -2.500   1.897   0.593  1.00  0.00           H  
HETATM   28  H9  UNL     1      -4.732   1.330  -0.314  1.00  0.00           H  
HETATM   29  H10 UNL     1      -3.044  -1.823  -2.639  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   10
CONECT    6    7   23
CONECT    7    8    8   24
CONECT    8    9   25
CONECT    9   10   10   26
CONECT   10   11
CONECT   11   12
CONECT   12   13   13   18
CONECT   13   14   27
CONECT   14   15   15   28
CONECT   15   16   17
CONECT   17   18   18   29
CONECT   18   19
END

HMDB0252194
     RDKit          3D
Fenclofenac
 29 30  0  0  0  0  0  0  0  0999 V2000
    2.5200    0.6028   -1.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734    1.5957   -0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719    2.8053   -1.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2354    1.5682    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8223    0.2472    0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494   -0.5658    1.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360   -1.8038    2.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9755   -2.2662    1.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390   -1.4375    1.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393   -0.2057    0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2668    0.6186   -0.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5351    0.3578   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6395    1.0757   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8762    0.7623   -0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460   -0.2774   -1.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6353   -0.6783   -2.1714 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9337   -0.9934   -1.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939   -0.6721   -1.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739   -1.5973   -1.9562 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7777    2.9567   -2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0078    2.0031    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406    2.2475    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6690   -0.2550    2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320   -2.4212    2.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481   -3.2425    2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608   -1.8292    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001    1.8971    0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7322    1.3301   -0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0440   -1.8227   -2.6386 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  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 10  5  1  0
 18 12  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 13 27  1  0
 14 28  1  0
 17 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Fenclofenac sodium salt	MeSH
2-(2,4-Dichlorophenoxy)phenylacetic acid	MeSH
Fenclofenac	MeSH
2-[2-(2,4-Dichlorophenoxy)phenyl]acetate	Generator

Chemical Formula

C₁₄H₁₀Cl₂O₃

Average Molecular Weight

297.13

Monoisotopic Molecular Weight

296.0006996

IUPAC Name

2-[2-(2,4-dichlorophenoxy)phenyl]acetic acid

Traditional Name

fenclofenac

CAS Registry Number

Not Available

SMILES

OC(=O)CC1=CC=CC=C1OC1=C(Cl)C=C(Cl)C=C1

InChI Identifier

InChI=1S/C14H10Cl2O3/c15-10-5-6-13(11(16)8-10)19-12-4-2-1-3-9(12)7-14(17)18/h1-6,8H,7H2,(H,17,18)

InChI Key

IDKAXRLETRCXKS-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
1,3-dichlorobenzene
Phenol ether
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organochloride
Organohalogen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
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)

Source

Exogenous

Exogenous (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	4.51	ALOGPS
logP	4.32	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.55	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	73.22 m³·mol⁻¹	ChemAxon
Polarizability	27.77 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]+	162.367	30932474
DeepCCS	[M-H]-	160.009	30932474
DeepCCS	[M-2H]-	192.896	30932474
DeepCCS	[M+Na]+	168.46	30932474
AllCCS	[M+H]+	160.6	32859911
AllCCS	[M+H-H2O]+	157.1	32859911
AllCCS	[M+NH4]+	163.8	32859911
AllCCS	[M+Na]+	164.7	32859911
AllCCS	[M-H]-	156.5	32859911
AllCCS	[M+Na-2H]-	155.8	32859911
AllCCS	[M+HCOO]-	155.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fenclofenac	OC(=O)CC1=CC=CC=C1OC1=C(Cl)C=C(Cl)C=C1	3792.4	Standard polar	33892256
Fenclofenac	OC(=O)CC1=CC=CC=C1OC1=C(Cl)C=C(Cl)C=C1	2266.2	Standard non polar	33892256
Fenclofenac	OC(=O)CC1=CC=CC=C1OC1=C(Cl)C=C(Cl)C=C1	2237.3	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 - Fenclofenac GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-6490000000-9a1e7686450d24efeecf	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenclofenac GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenclofenac GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenclofenac GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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 - Fenclofenac 10V, Positive-QTOF	splash10-002b-0090000000-bc5e2bdbab4ae1ed291a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenclofenac 20V, Positive-QTOF	splash10-004j-0090000000-79bac87d8f206ed3800d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenclofenac 40V, Positive-QTOF	splash10-0lfs-9620000000-f7acae9813648f81a2f4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenclofenac 10V, Negative-QTOF	splash10-0f6x-0090000000-0d475a883470415fd14c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenclofenac 20V, Negative-QTOF	splash10-0f6x-0090000000-ea3a06c5889d473499cd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenclofenac 40V, Negative-QTOF	splash10-0gdi-2960000000-96493424d7a0c06e3892	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenclofenac 10V, Positive-QTOF	splash10-0ufr-0090000000-dac0c2e7246a675cb76a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenclofenac 20V, Positive-QTOF	splash10-0udi-0090000000-d8bc7aa3293f593cc4ab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenclofenac 40V, Positive-QTOF	splash10-0pb9-2970000000-9902eadd13960faef6c2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenclofenac 10V, Negative-QTOF	splash10-0udi-0090000000-0a3c3b8f10d941676347	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenclofenac 20V, Negative-QTOF	splash10-0udi-0090000000-d934b19fd2d04073e275	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenclofenac 40V, Negative-QTOF	splash10-001i-9610000000-ada0e3feb161c0abb28e	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fenclofenac

METLIN ID

Not Available

PubChem Compound

65394

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 Fenclofenac (HMDB0252194)

MOL for HMDB0252194 (Fenclofenac)

3D MOL for HMDB0252194 (Fenclofenac)

3D SDF for HMDB0252194 (Fenclofenac)

3D-SDF for HMDB0252194 (Fenclofenac)

PDB for HMDB0252194 (Fenclofenac)

3D PDB for HMDB0252194 (Fenclofenac)

SMILES for HMDB0252194 (Fenclofenac)

INCHI for HMDB0252194 (Fenclofenac)

Structure for HMDB0252194 (Fenclofenac)

3D Structure for HMDB0252194 (Fenclofenac)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra