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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:38:43 UTC

Update Date

2021-09-26 22:55:49 UTC

HMDB ID

HMDB0246629

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4'-Hydroxy Aceclofenac

Description

4'-Hydroxy Aceclofenac 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 4'-Hydroxy Aceclofenac. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4'-hydroxy aceclofenac is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4'-Hydroxy 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

HMDB0246629
     RDKit          3D
4'-Hydroxy Aceclofenac
 37 38  0  0  0  0  0  0  0  0999 V2000
    2.2623    1.5114    1.8672 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972    1.3285    1.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1305    1.3686    3.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3466    1.0658    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916    1.0470   -0.4514 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511    0.1587   -0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891   -0.6578    0.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703    0.1695   -1.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573   -0.8765   -1.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542   -2.0581   -2.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305   -3.0803   -2.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1187   -2.9423   -1.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183   -1.7691   -1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903   -0.7401   -1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5853    0.4748   -0.4247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927    0.6289    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352    1.1692   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9104    1.6886   -1.8926 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0692    1.2979    0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1138    0.9006    1.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2361    1.0180    2.6873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    0.3508    2.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8360    0.2281    1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3848   -0.4651    2.3992 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9868    1.9165    3.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1256    1.8412    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8993    0.1035    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621    1.1954   -2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933   -0.0764   -2.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555   -2.2249   -3.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684   -4.0173   -3.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8420   -3.7629   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2142   -1.6294   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686    1.2670   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9601    1.7219    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4776    1.8110    3.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9909    0.0375    3.4948 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
 20 22  1  0
 22 23  2  0
 23 24  1  0
 14  9  1  0
 23 16  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 19 35  1  0
 21 36  1  0
 22 37  1  0
M  END

  Mrv1652309112101392D          

 24 25  0  0  0  0            999 V2000
   -0.7145   -4.5375    0.0000 C   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   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    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   -2.8875    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
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   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
    3.5724   -2.8875    0.0000 C   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
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 N   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   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    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
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 17 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246629

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H13Cl2NO5/c17-11-6-10(20)7-12(18)16(11)19-13-4-2-1-3-9(13)5-15(23)24-8-14(21)22/h1-4,6-7,19-20H,5,8H2,(H,21,22)

> <INCHI_KEY>
BTDFYMBLEDMWOK-UHFFFAOYSA-N

> <FORMULA>
C16H13Cl2NO5

> <MOLECULAR_WEIGHT>
370.18

> <EXACT_MASS>
369.0170779

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
34.104493622690526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-{2-[(2,6-dichloro-4-hydroxyphenyl)amino]phenyl}acetyl)oxy]acetic acid

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
3.579321276

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.611491284555285

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4330975832977515

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5864355513353939

> <JCHEM_POLAR_SURFACE_AREA>
95.86000000000001

> <JCHEM_REFRACTIVITY>
88.29599999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2-{2-[(2,6-dichloro-4-hydroxyphenyl)amino]phenyl}acetyl)oxy]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246629
     RDKit          3D
4'-Hydroxy Aceclofenac
 37 38  0  0  0  0  0  0  0  0999 V2000
    2.2623    1.5114    1.8672 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972    1.3285    1.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1305    1.3686    3.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3466    1.0658    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916    1.0470   -0.4514 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511    0.1587   -0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891   -0.6578    0.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703    0.1695   -1.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573   -0.8765   -1.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542   -2.0581   -2.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305   -3.0803   -2.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1187   -2.9423   -1.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183   -1.7691   -1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903   -0.7401   -1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5853    0.4748   -0.4247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927    0.6289    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352    1.1692   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9104    1.6886   -1.8926 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0692    1.2979    0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1138    0.9006    1.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2361    1.0180    2.6873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    0.3508    2.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8360    0.2281    1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3848   -0.4651    2.3992 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9868    1.9165    3.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1256    1.8412    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8993    0.1035    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621    1.1954   -2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933   -0.0764   -2.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555   -2.2249   -3.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684   -4.0173   -3.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8420   -3.7629   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2142   -1.6294   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686    1.2670   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9601    1.7219    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4776    1.8110    3.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9909    0.0375    3.4948 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
 20 22  1  0
 22 23  2  0
 23 24  1  0
 14  9  1  0
 23 16  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 19 35  1  0
 21 36  1  0
 22 37  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      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.002  -6.160   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -1.334  -3.850   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   22 Cl   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Cl+0
HETATM   23  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   24 Cl   UNK     0      -4.001  -5.390   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   15                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    4   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21                                                            
CONECT   23   19                                                            
CONECT   24   17                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0246629
HETATM    1  O1  UNL     1       2.262   1.511   1.867  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.497   1.328   1.927  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.131   1.369   3.162  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.347   1.066   0.739  1.00  0.00           C  
HETATM    5  O3  UNL     1       3.592   1.047  -0.451  1.00  0.00           O  
HETATM    6  C3  UNL     1       2.551   0.159  -0.666  1.00  0.00           C  
HETATM    7  O4  UNL     1       2.289  -0.658   0.265  1.00  0.00           O  
HETATM    8  C4  UNL     1       1.770   0.170  -1.954  1.00  0.00           C  
HETATM    9  C5  UNL     1       0.757  -0.877  -1.866  1.00  0.00           C  
HETATM   10  C6  UNL     1       0.954  -2.058  -2.554  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.030  -3.080  -2.509  1.00  0.00           C  
HETATM   12  C8  UNL     1      -1.119  -2.942  -1.770  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.318  -1.769  -1.085  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.390  -0.740  -1.129  1.00  0.00           C  
HETATM   15  N1  UNL     1      -0.585   0.475  -0.425  1.00  0.00           N  
HETATM   16  C11 UNL     1      -1.793   0.629   0.344  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.935   1.169  -0.201  1.00  0.00           C  
HETATM   18 CL1  UNL     1      -2.910   1.689  -1.893  1.00  0.00          CL  
HETATM   19  C13 UNL     1      -4.069   1.298   0.568  1.00  0.00           C  
HETATM   20  C14 UNL     1      -4.114   0.901   1.893  1.00  0.00           C  
HETATM   21  O5  UNL     1      -5.236   1.018   2.687  1.00  0.00           O  
HETATM   22  C15 UNL     1      -2.965   0.351   2.461  1.00  0.00           C  
HETATM   23  C16 UNL     1      -1.836   0.228   1.677  1.00  0.00           C  
HETATM   24 CL2  UNL     1      -0.385  -0.465   2.399  1.00  0.00          CL  
HETATM   25  H1  UNL     1       4.987   1.917   3.220  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.126   1.841   0.688  1.00  0.00           H  
HETATM   27  H3  UNL     1       4.899   0.103   0.887  1.00  0.00           H  
HETATM   28  H4  UNL     1       1.362   1.195  -2.035  1.00  0.00           H  
HETATM   29  H5  UNL     1       2.493  -0.076  -2.732  1.00  0.00           H  
HETATM   30  H6  UNL     1       1.855  -2.225  -3.162  1.00  0.00           H  
HETATM   31  H7  UNL     1       0.168  -4.017  -3.044  1.00  0.00           H  
HETATM   32  H8  UNL     1      -1.842  -3.763  -1.746  1.00  0.00           H  
HETATM   33  H9  UNL     1      -2.214  -1.629  -0.494  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.069   1.267  -0.414  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.960   1.722   0.138  1.00  0.00           H  
HETATM   36  H12 UNL     1      -5.478   1.811   3.260  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.991   0.038   3.495  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   25
CONECT    4    5   26   27
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   28   29
CONECT    9   10   10   14
CONECT   10   11   30
CONECT   11   12   12   31
CONECT   12   13   32
CONECT   13   14   14   33
CONECT   14   15
CONECT   15   16   34
CONECT   16   17   17   23
CONECT   17   18   19
CONECT   19   20   20   35
CONECT   20   21   22
CONECT   21   36
CONECT   22   23   23   37
CONECT   23   24
END

HMDB0246629
     RDKit          3D
4'-Hydroxy Aceclofenac
 37 38  0  0  0  0  0  0  0  0999 V2000
    2.2623    1.5114    1.8672 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972    1.3285    1.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1305    1.3686    3.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3466    1.0658    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916    1.0470   -0.4514 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511    0.1587   -0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891   -0.6578    0.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703    0.1695   -1.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573   -0.8765   -1.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542   -2.0581   -2.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305   -3.0803   -2.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1187   -2.9423   -1.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183   -1.7691   -1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903   -0.7401   -1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5853    0.4748   -0.4247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927    0.6289    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352    1.1692   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9104    1.6886   -1.8926 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0692    1.2979    0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1138    0.9006    1.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2361    1.0180    2.6873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    0.3508    2.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8360    0.2281    1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3848   -0.4651    2.3992 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9868    1.9165    3.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1256    1.8412    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8993    0.1035    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621    1.1954   -2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933   -0.0764   -2.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555   -2.2249   -3.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684   -4.0173   -3.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8420   -3.7629   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2142   -1.6294   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686    1.2670   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9601    1.7219    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4776    1.8110    3.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9909    0.0375    3.4948 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
 20 22  1  0
 22 23  2  0
 23 24  1  0
 14  9  1  0
 23 16  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 19 35  1  0
 21 36  1  0
 22 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4'-Hydroxyaceclofenac	HMDB

Chemical Formula

C₁₆H₁₃Cl₂NO₅

Average Molecular Weight

370.18

Monoisotopic Molecular Weight

369.0170779

IUPAC Name

2-[(2-{2-[(2,6-dichloro-4-hydroxyphenyl)amino]phenyl}acetyl)oxy]acetic acid

Traditional Name

[(2-{2-[(2,6-dichloro-4-hydroxyphenyl)amino]phenyl}acetyl)oxy]acetic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C16H13Cl2NO5/c17-11-6-10(20)7-12(18)16(11)19-13-4-2-1-3-9(13)5-15(23)24-8-14(21)22/h1-4,6-7,19-20H,5,8H2,(H,21,22)

InChI Key

BTDFYMBLEDMWOK-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

P-aminophenol
Aminophenol
Aniline or substituted anilines
1,3-dichlorobenzene
3-halophenol
3-chlorophenol
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aryl chloride
Aryl halide
Primary aromatic amine
Dicarboxylic acid or derivatives
Amino acid or derivatives
Amino acid
Carboxylic acid ester
Carboxylic acid derivative
Secondary amine
Carboxylic acid
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organochloride
Organohalogen compound
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	4.22	ALOGPS
logP	3.58	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.43	ChemAxon
pKa (Strongest Basic)	-0.59	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	95.86 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	88.3 m³·mol⁻¹	ChemAxon
Polarizability	34.1 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]+	172.32	30932474
DeepCCS	[M-H]-	169.962	30932474
DeepCCS	[M-2H]-	203.544	30932474
DeepCCS	[M+Na]+	178.771	30932474
AllCCS	[M+H]+	176.9	32859911
AllCCS	[M+H-H2O]+	174.1	32859911
AllCCS	[M+NH4]+	179.5	32859911
AllCCS	[M+Na]+	180.2	32859911
AllCCS	[M-H]-	175.4	32859911
AllCCS	[M+Na-2H]-	174.9	32859911
AllCCS	[M+HCOO]-	174.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4'-Hydroxy Aceclofenac	OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=C(O)C=C1Cl	5180.1	Standard polar	33892256
4'-Hydroxy Aceclofenac	OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=C(O)C=C1Cl	2891.2	Standard non polar	33892256
4'-Hydroxy Aceclofenac	OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=C(O)C=C1Cl	3105.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4'-Hydroxy Aceclofenac,3TMS,isomer #1	C[Si](C)(C)OC(=O)COC(=O)CC1=CC=CC=C1N(C1=C(Cl)C=C(O[Si](C)(C)C)C=C1Cl)[Si](C)(C)C	2873.9	Semi standard non polar	33892256
4'-Hydroxy Aceclofenac,3TMS,isomer #1	C[Si](C)(C)OC(=O)COC(=O)CC1=CC=CC=C1N(C1=C(Cl)C=C(O[Si](C)(C)C)C=C1Cl)[Si](C)(C)C	2763.3	Standard non polar	33892256
4'-Hydroxy Aceclofenac,3TMS,isomer #1	C[Si](C)(C)OC(=O)COC(=O)CC1=CC=CC=C1N(C1=C(Cl)C=C(O[Si](C)(C)C)C=C1Cl)[Si](C)(C)C	3283.4	Standard polar	33892256
4'-Hydroxy Aceclofenac,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)COC(=O)CC1=CC=CC=C1N(C1=C(Cl)C=C(O[Si](C)(C)C(C)(C)C)C=C1Cl)[Si](C)(C)C(C)(C)C	3517.3	Semi standard non polar	33892256
4'-Hydroxy Aceclofenac,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)COC(=O)CC1=CC=CC=C1N(C1=C(Cl)C=C(O[Si](C)(C)C(C)(C)C)C=C1Cl)[Si](C)(C)C(C)(C)C	3336.2	Standard non polar	33892256
4'-Hydroxy Aceclofenac,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)COC(=O)CC1=CC=CC=C1N(C1=C(Cl)C=C(O[Si](C)(C)C(C)(C)C)C=C1Cl)[Si](C)(C)C(C)(C)C	3518.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxy Aceclofenac GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-1090000000-76a0a23d68dc4195beeb	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxy Aceclofenac GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxy Aceclofenac GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxy Aceclofenac GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxy Aceclofenac GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxy Aceclofenac GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxy Aceclofenac GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxy Aceclofenac GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxy Aceclofenac GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxy Aceclofenac GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxy Aceclofenac GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxy Aceclofenac GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxy Aceclofenac GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxy Aceclofenac GC-MS (TBDMS_2_3) - 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 - 4'-Hydroxy Aceclofenac 10V, Positive-QTOF	splash10-00kf-0093000000-ea58abd266d6d3ba61e8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxy Aceclofenac 20V, Positive-QTOF	splash10-014i-0090000000-5c45c511fe0e8ce45395	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxy Aceclofenac 40V, Positive-QTOF	splash10-02u3-1290000000-3375399440ba1d2f74ca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxy Aceclofenac 10V, Negative-QTOF	splash10-014i-3096000000-2dc9b5bc0a16298466bb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxy Aceclofenac 20V, Negative-QTOF	splash10-05po-9070000000-0a1ada06e43d7d15cd6e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxy Aceclofenac 40V, Negative-QTOF	splash10-001i-9000000000-c2fa753da65a4bac80a1	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

8018014

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9842299

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 4'-Hydroxy Aceclofenac (HMDB0246629)

MOL for HMDB0246629 (4'-Hydroxy Aceclofenac)

3D MOL for HMDB0246629 (4'-Hydroxy Aceclofenac)

3D SDF for HMDB0246629 (4'-Hydroxy Aceclofenac)

3D-SDF for HMDB0246629 (4'-Hydroxy Aceclofenac)

PDB for HMDB0246629 (4'-Hydroxy Aceclofenac)

3D PDB for HMDB0246629 (4'-Hydroxy Aceclofenac)

SMILES for HMDB0246629 (4'-Hydroxy Aceclofenac)

INCHI for HMDB0246629 (4'-Hydroxy Aceclofenac)

Structure for HMDB0246629 (4'-Hydroxy Aceclofenac)

3D Structure for HMDB0246629 (4'-Hydroxy Aceclofenac)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra