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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:02:49 UTC

Update Date

2021-09-26 22:57:49 UTC

HMDB ID

HMDB0247893

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Aceclofenac

Description

Aceclofenac, also known as clanza or airtal, belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it. Based on a literature review a small amount of articles have been published on Aceclofenac. This compound has been identified in human blood as reported by (PMID: 31557052 ). Aceclofenac is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Aceclofenac 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

HMDB0247893
     RDKit          3D
Aceclofenac
 36 37  0  0  0  0  0  0  0  0999 V2000
    7.0912    0.2296    0.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8814    0.2943    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3267    1.4287    1.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9900   -0.9060    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6521   -0.5966    0.8463 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.2456    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    0.7943   -0.9193 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199    0.4905    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522   -0.3801   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403   -1.3663   -1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673   -2.2296   -1.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   -2.0566   -1.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6174   -1.0784   -1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8208   -0.2149   -0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    0.8245    0.4349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409    0.8597    0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806    1.5024   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7185    2.2637   -1.7721 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9543    1.5528   -0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5928    0.9290    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8838    0.2773    1.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5134    0.2388    1.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5235   -0.5502    2.7668 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5059    2.3406    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1886   -1.3140   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3510   -1.7012    1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569    0.3959    1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    1.5742    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1949   -1.4459   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190   -3.0148   -2.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6419   -2.7337   -2.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097   -0.9522   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231    1.5209    0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5313    2.0510   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6623    0.9400    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3763   -0.2136    2.4838 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  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 14  9  1  0
 22 16  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 15 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
M  END

  Mrv1572004221604482D          

 23 24  0  0  0  0            999 V2000
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    2.8579    3.3000    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    0.8250    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
    3.5724    2.0625    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    2.4750    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
 10  4  2  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  2  0  0  0  0
 13 10  1  0  0  0  0
 14  9  1  0  0  0  0
 15  8  1  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 19 16  1  0  0  0  0
 20 14  2  0  0  0  0
 21 14  1  0  0  0  0
 22 15  2  0  0  0  0
 23  9  1  0  0  0  0
 23 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247893

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21)

> <INCHI_KEY>
MNIPYSSQXLZQLJ-UHFFFAOYSA-N

> <FORMULA>
C16H13Cl2NO4

> <MOLECULAR_WEIGHT>
354.18

> <EXACT_MASS>
353.0221633

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
32.75908110296551

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)oxy]acetic acid

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
3.8828865976666664

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.40179059368963

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4446704448058862

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0761521343301212

> <JCHEM_POLAR_SURFACE_AREA>
75.63000000000001

> <JCHEM_REFRACTIVITY>
86.3151

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aceclofenac

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247893
     RDKit          3D
Aceclofenac
 36 37  0  0  0  0  0  0  0  0999 V2000
    7.0912    0.2296    0.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8814    0.2943    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3267    1.4287    1.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9900   -0.9060    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6521   -0.5966    0.8463 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.2456    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    0.7943   -0.9193 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199    0.4905    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522   -0.3801   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403   -1.3663   -1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673   -2.2296   -1.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   -2.0566   -1.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6174   -1.0784   -1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8208   -0.2149   -0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    0.8245    0.4349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409    0.8597    0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806    1.5024   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7185    2.2637   -1.7721 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9543    1.5528   -0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5928    0.9290    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8838    0.2773    1.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5134    0.2388    1.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5235   -0.5502    2.7668 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5059    2.3406    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1886   -1.3140   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3510   -1.7012    1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569    0.3959    1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    1.5742    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1949   -1.4459   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190   -3.0148   -2.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6419   -2.7337   -2.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097   -0.9522   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231    1.5209    0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5313    2.0510   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6623    0.9400    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3763   -0.2136    2.4838 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  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 14  9  1  0
 22 16  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 15 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  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       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   6.160   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       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   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       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
HETATM   18 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
HETATM   19  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    7                                                       
CONECT    3    5    6                                                       
CONECT    4    1   10                                                       
CONECT    5    3   11                                                       
CONECT    6    3   12                                                       
CONECT    7    2   13                                                       
CONECT    8   10   15                                                       
CONECT    9   14   23                                                       
CONECT   10    4    8   13                                                  
CONECT   11    5   16   17                                                  
CONECT   12    6   16   18                                                  
CONECT   13    7   10   19                                                  
CONECT   14    9   20   21                                                  
CONECT   15    8   22   23                                                  
CONECT   16   11   12   19                                                  
CONECT   17   11                                                            
CONECT   18   12                                                            
CONECT   19   13   16                                                       
CONECT   20   14                                                            
CONECT   21   14                                                            
CONECT   22   15                                                            
CONECT   23    9   15                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0247893
HETATM    1  O1  UNL     1       7.091   0.230   0.470  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.881   0.294   0.789  1.00  0.00           C  
HETATM    3  O2  UNL     1       5.327   1.429   1.316  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.990  -0.906   0.602  1.00  0.00           C  
HETATM    5  O3  UNL     1       3.652  -0.597   0.846  1.00  0.00           O  
HETATM    6  C3  UNL     1       2.858   0.246   0.099  1.00  0.00           C  
HETATM    7  O4  UNL     1       3.378   0.794  -0.919  1.00  0.00           O  
HETATM    8  C4  UNL     1       1.420   0.491   0.483  1.00  0.00           C  
HETATM    9  C5  UNL     1       0.552  -0.380  -0.361  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.140  -1.366  -1.119  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.367  -2.230  -1.866  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.994  -2.057  -1.818  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.617  -1.078  -1.072  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.821  -0.215  -0.323  1.00  0.00           C  
HETATM   15  N1  UNL     1      -1.429   0.825   0.435  1.00  0.00           N  
HETATM   16  C11 UNL     1      -2.841   0.860   0.510  1.00  0.00           C  
HETATM   17  C12 UNL     1      -3.581   1.502  -0.459  1.00  0.00           C  
HETATM   18 CL1  UNL     1      -2.718   2.264  -1.772  1.00  0.00          CL  
HETATM   19  C13 UNL     1      -4.954   1.553  -0.413  1.00  0.00           C  
HETATM   20  C14 UNL     1      -5.593   0.929   0.656  1.00  0.00           C  
HETATM   21  C15 UNL     1      -4.884   0.277   1.644  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.513   0.239   1.577  1.00  0.00           C  
HETATM   23 CL2  UNL     1      -2.524  -0.550   2.767  1.00  0.00          CL  
HETATM   24  H1  UNL     1       5.506   2.341   0.953  1.00  0.00           H  
HETATM   25  H2  UNL     1       5.189  -1.314  -0.428  1.00  0.00           H  
HETATM   26  H3  UNL     1       5.351  -1.701   1.298  1.00  0.00           H  
HETATM   27  H4  UNL     1       1.257   0.396   1.549  1.00  0.00           H  
HETATM   28  H5  UNL     1       1.240   1.574   0.206  1.00  0.00           H  
HETATM   29  H6  UNL     1       2.195  -1.446  -1.117  1.00  0.00           H  
HETATM   30  H7  UNL     1       0.819  -3.015  -2.470  1.00  0.00           H  
HETATM   31  H8  UNL     1      -1.642  -2.734  -2.404  1.00  0.00           H  
HETATM   32  H9  UNL     1      -2.710  -0.952  -1.037  1.00  0.00           H  
HETATM   33  H10 UNL     1      -0.823   1.521   0.907  1.00  0.00           H  
HETATM   34  H11 UNL     1      -5.531   2.051  -1.175  1.00  0.00           H  
HETATM   35  H12 UNL     1      -6.662   0.940   0.734  1.00  0.00           H  
HETATM   36  H13 UNL     1      -5.376  -0.214   2.484  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   24
CONECT    4    5   25   26
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   27   28
CONECT    9   10   10   14
CONECT   10   11   29
CONECT   11   12   12   30
CONECT   12   13   31
CONECT   13   14   14   32
CONECT   14   15
CONECT   15   16   33
CONECT   16   17   17   22
CONECT   17   18   19
CONECT   19   20   20   34
CONECT   20   21   35
CONECT   21   22   22   36
CONECT   22   23
END

HMDB0247893
     RDKit          3D
Aceclofenac
 36 37  0  0  0  0  0  0  0  0999 V2000
    7.0912    0.2296    0.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8814    0.2943    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3267    1.4287    1.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9900   -0.9060    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6521   -0.5966    0.8463 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.2456    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    0.7943   -0.9193 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199    0.4905    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522   -0.3801   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403   -1.3663   -1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673   -2.2296   -1.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   -2.0566   -1.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6174   -1.0784   -1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8208   -0.2149   -0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    0.8245    0.4349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409    0.8597    0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806    1.5024   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7185    2.2637   -1.7721 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9543    1.5528   -0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5928    0.9290    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8838    0.2773    1.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5134    0.2388    1.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5235   -0.5502    2.7668 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5059    2.3406    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1886   -1.3140   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3510   -1.7012    1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569    0.3959    1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    1.5742    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1949   -1.4459   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190   -3.0148   -2.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6419   -2.7337   -2.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097   -0.9522   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231    1.5209    0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5313    2.0510   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6623    0.9400    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3763   -0.2136    2.4838 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  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 14  9  1  0
 22 16  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 15 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[(2',6'-Dichlorophenyl)amino]phenylacetoxyacetic acid	ChEBI
2-[(2,6-Dichlorophenyl)amino]benzeneacetic acid carboxymethyl ester	ChEBI
2-[(2,6-Dichlorophenyl)amino]phenylacetoxyacetic acid	ChEBI
Aceclofenaco	ChEBI
Aceclofenacum	ChEBI
Cincofen	ChEBI
Clanza	ChEBI
Glycolic acid [O-(2,6-dichloroanilino)phenyl]acetate ester	ChEBI
Hifenac	ChEBI
PR-82/3	ChEBI
2-[(2',6'-Dichlorophenyl)amino]phenylacetoxyacetate	Generator
2-[(2,6-Dichlorophenyl)amino]benzeneacetate carboxymethyl ester	Generator
2-[(2,6-Dichlorophenyl)amino]phenylacetoxyacetate	Generator
Glycolate [O-(2,6-dichloroanilino)phenyl]acetate ester	Generator
Glycolic acid [O-(2,6-dichloroanilino)phenyl]acetic acid ester	Generator
Biofenac	HMDB
Aital	HMDB
Airtal	HMDB
Beofenac	HMDB
Airtal difucrem	HMDB
Sanein	HMDB
Falcol difucrem	HMDB
Preservex	HMDB
Falcol	HMDB
2-((2,6-Dichlorophenyl)amino)phenylacetoxyacetic acid	HMDB
Clanza CR	HMDB
Bristaflam	HMDB
Gerbin difucrem	HMDB
Gerbin	HMDB

Chemical Formula

C₁₆H₁₃Cl₂NO₄

Average Molecular Weight

354.18

Monoisotopic Molecular Weight

353.0221633

IUPAC Name

2-[(2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)oxy]acetic acid

Traditional Name

aceclofenac

CAS Registry Number

Not Available

SMILES

OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl

InChI Identifier

InChI=1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21)

InChI Key

MNIPYSSQXLZQLJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Dichlorobenzenes

Alternative Parents

Substituents

Aniline or substituted anilines
1,3-dichlorobenzene
Aryl chloride
Aryl halide
Dicarboxylic acid or derivatives
Amino acid or derivatives
Amino acid
Carboxylic acid ester
Carboxylic acid derivative
Secondary amine
Carboxylic acid
Amine
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:31159 )
carboxylic ester (CHEBI:31159 )
secondary amino compound (CHEBI:31159 )
dichlorobenzene (CHEBI:31159 )
amino acid (CHEBI:31159 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0247893)

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	4.88	ALOGPS
logP	3.88	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	3.44	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.63 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	86.32 m³·mol⁻¹	ChemAxon
Polarizability	32.76 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]+	168.16	30932474
DeepCCS	[M-H]-	165.802	30932474
DeepCCS	[M-2H]-	198.987	30932474
DeepCCS	[M+Na]+	174.254	30932474
AllCCS	[M+H]+	173.9	32859911
AllCCS	[M+H-H2O]+	170.9	32859911
AllCCS	[M+NH4]+	176.6	32859911
AllCCS	[M+Na]+	177.4	32859911
AllCCS	[M-H]-	172.3	32859911
AllCCS	[M+Na-2H]-	171.8	32859911
AllCCS	[M+HCOO]-	171.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aceclofenac	OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl	4635.0	Standard polar	33892256
Aceclofenac	OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl	2661.2	Standard non polar	33892256
Aceclofenac	OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl	2739.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aceclofenac,2TMS,isomer #1	C[Si](C)(C)OC(=O)COC(=O)CC1=CC=CC=C1N(C1=C(Cl)C=CC=C1Cl)[Si](C)(C)C	2681.5	Semi standard non polar	33892256
Aceclofenac,2TMS,isomer #1	C[Si](C)(C)OC(=O)COC(=O)CC1=CC=CC=C1N(C1=C(Cl)C=CC=C1Cl)[Si](C)(C)C	2617.9	Standard non polar	33892256
Aceclofenac,2TMS,isomer #1	C[Si](C)(C)OC(=O)COC(=O)CC1=CC=CC=C1N(C1=C(Cl)C=CC=C1Cl)[Si](C)(C)C	3345.0	Standard polar	33892256
Aceclofenac,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)COC(=O)CC1=CC=CC=C1N(C1=C(Cl)C=CC=C1Cl)[Si](C)(C)C(C)(C)C	3115.3	Semi standard non polar	33892256
Aceclofenac,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)COC(=O)CC1=CC=CC=C1N(C1=C(Cl)C=CC=C1Cl)[Si](C)(C)C(C)(C)C	3020.4	Standard non polar	33892256
Aceclofenac,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)COC(=O)CC1=CC=CC=C1N(C1=C(Cl)C=CC=C1Cl)[Si](C)(C)C(C)(C)C	3467.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Aceclofenac GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-1090000000-73411e2a5f7f52ea6180	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aceclofenac GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aceclofenac GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aceclofenac GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aceclofenac GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aceclofenac GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aceclofenac LC-ESI-QTOF , positive-QTOF	splash10-0udi-0094000000-f8c3fec999613f33dcf4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aceclofenac LC-ESI-QTOF , positive-QTOF	splash10-0gb9-0090000000-4e970fdc8b34b418dfb4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aceclofenac LC-ESI-QTOF , positive-QTOF	splash10-014i-0090000000-4ea83e6670ee0480c3f0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aceclofenac LC-ESI-QTOF , positive-QTOF	splash10-014i-0090000000-5eed5bf9db2e212a1e81	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aceclofenac LC-ESI-QTOF , positive-QTOF	splash10-03di-0090000000-3024a6130ab2a3ec552a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aceclofenac , positive-QTOF	splash10-03xr-2390000000-7e1719951982f5715ecd	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aceclofenac 50V, Positive-QTOF	splash10-03di-0090000000-3024a6130ab2a3ec552a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aceclofenac 30V, Positive-QTOF	splash10-014i-0090000000-4ea83e6670ee0480c3f0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aceclofenac 10V, Positive-QTOF	splash10-0udi-0094000000-f8c3fec999613f33dcf4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aceclofenac 20V, Positive-QTOF	splash10-0gb9-0090000000-4e970fdc8b34b418dfb4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aceclofenac 40V, Positive-QTOF	splash10-014i-0090000000-5eed5bf9db2e212a1e81	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aceclofenac 30V, Positive-QTOF	splash10-014i-0090000000-e6171046a3f4833fd2d2	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aceclofenac 10V, Positive-QTOF	splash10-0udi-1059000000-6b2bbdd0bf46bf4b27f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aceclofenac 20V, Positive-QTOF	splash10-0fbi-1092000000-68d84a180aa146770c2b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aceclofenac 40V, Positive-QTOF	splash10-0ufr-5190000000-de5b886bb1b9d21f4b35	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aceclofenac 10V, Negative-QTOF	splash10-0ufr-1059000000-5b4010c40758d2ae227b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aceclofenac 20V, Negative-QTOF	splash10-004i-4096000000-0638a791cd71f2c4c58f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aceclofenac 40V, Negative-QTOF	splash10-004i-8290000000-a21d24c4bf53c480e4ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aceclofenac 10V, Positive-QTOF	splash10-0ufr-0093000000-0a30eb200450d3a6ba87	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aceclofenac 20V, Positive-QTOF	splash10-0udi-0090000000-56419b178cfb1afa3b6c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aceclofenac 40V, Positive-QTOF	splash10-0w2c-0290000000-5864bb508a4e80b929a1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aceclofenac 10V, Negative-QTOF	splash10-0udi-3096000000-5d0259f7ead5be6e96f4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aceclofenac 20V, Negative-QTOF	splash10-004i-7090000000-d6902f9493519a8f185f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aceclofenac 40V, Negative-QTOF	splash10-053r-9010000000-24de1ddc6ce9b37abe9c	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

DB06736

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

64809

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Aceclofenac

METLIN ID

Not Available

PubChem Compound

71771

PDB ID

Not Available

ChEBI ID

31159

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 Aceclofenac (HMDB0247893)

MOL for HMDB0247893 (Aceclofenac)

3D MOL for HMDB0247893 (Aceclofenac)

3D SDF for HMDB0247893 (Aceclofenac)

3D-SDF for HMDB0247893 (Aceclofenac)

PDB for HMDB0247893 (Aceclofenac)

3D PDB for HMDB0247893 (Aceclofenac)

SMILES for HMDB0247893 (Aceclofenac)

INCHI for HMDB0247893 (Aceclofenac)

Structure for HMDB0247893 (Aceclofenac)

3D Structure for HMDB0247893 (Aceclofenac)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra