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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:21:05 UTC

Update Date

2021-09-26 23:01:46 UTC

HMDB ID

HMDB0250346

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Clofop

Description

Clofop, also known as HCG 004 or fenofibric acid, belongs to the class of organic compounds known as aryloxyphenoxypropionic acids. These are aromatic compounds containing a phenoxypropionic acid that is para-substituted with an aryl group. Based on a literature review very few articles have been published on Clofop. This compound has been identified in human blood as reported by (PMID: 31557052 ). Clofop is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Clofop 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

HMDB0250346
     RDKit          3D
Clofop
 33 34  0  0  0  0  0  0  0  0999 V2000
   -4.6036   -1.4363   -0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8417   -0.1120   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0206   -0.2320    0.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580   -0.1938    0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525   -0.3396    2.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227   -0.3092    2.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478   -0.1395    1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -0.1237    1.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4604    0.0342    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0224   -1.0193   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -0.8424   -1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802    0.4499   -1.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6026    0.6950   -2.8832 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    1.5303   -0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8724    1.3307   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5461    0.0041   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271   -0.0256   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7764    1.0156   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7257    1.6880    0.8694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7265    1.3894   -1.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1395   -1.4943   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2155   -1.5414    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8095   -2.2245   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3078    0.0309   -1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6453   -0.4760    2.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7654   -0.4253    3.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884   -2.0175   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4264   -1.6896   -1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1708    2.5399   -1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4408    2.1702    0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472    0.1369   -1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2694    0.0886   -1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6987    1.5382   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  7 16  1  0
 16 17  2  0
  2 18  1  0
 18 19  2  0
 18 20  1  0
 17  4  1  0
 15  9  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  5 25  1  0
  6 26  1  0
 10 27  1  0
 11 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 20 33  1  0
M  END

  Mrv1652309112109212D          

 20 21  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  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
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250346

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(OC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H13ClO4/c1-10(15(17)18)19-12-6-8-14(9-7-12)20-13-4-2-11(16)3-5-13/h2-10H,1H3,(H,17,18)

> <INCHI_KEY>
BSFAVVHPEZCASB-UHFFFAOYSA-N

> <FORMULA>
C15H13ClO4

> <MOLECULAR_WEIGHT>
292.72

> <EXACT_MASS>
292.0502366

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
28.209849014772168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(4-chlorophenoxy)phenoxy]propanoic acid

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
3.966653960333333

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0353008672725164

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6561692857923584

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
74.1453

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(4-chlorophenoxy)phenoxy]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250346
     RDKit          3D
Clofop
 33 34  0  0  0  0  0  0  0  0999 V2000
   -4.6036   -1.4363   -0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8417   -0.1120   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0206   -0.2320    0.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580   -0.1938    0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525   -0.3396    2.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227   -0.3092    2.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478   -0.1395    1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -0.1237    1.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4604    0.0342    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0224   -1.0193   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -0.8424   -1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802    0.4499   -1.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6026    0.6950   -2.8832 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    1.5303   -0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8724    1.3307   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5461    0.0041   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271   -0.0256   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7764    1.0156   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7257    1.6880    0.8694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7265    1.3894   -1.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1395   -1.4943   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2155   -1.5414    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8095   -2.2245   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3078    0.0309   -1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6453   -0.4760    2.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7654   -0.4253    3.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884   -2.0175   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4264   -1.6896   -1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1708    2.5399   -1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4408    2.1702    0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472    0.1369   -1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2694    0.0886   -1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6987    1.5382   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  7 16  1  0
 16 17  2  0
  2 18  1  0
 18 19  2  0
 18 20  1  0
 17  4  1  0
 15  9  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  5 25  1  0
  6 26  1  0
 10 27  1  0
 11 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 20 33  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  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   20 Cl   UNK     0      -1.334 -10.010   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0250346
HETATM    1  C1  UNL     1      -4.604  -1.436  -0.517  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.842  -0.112  -0.369  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.021  -0.232   0.740  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.658  -0.194   0.778  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.053  -0.340   2.032  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.323  -0.309   2.132  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.148  -0.140   1.042  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.503  -0.124   1.248  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.460   0.034   0.280  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.022  -1.019  -0.402  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.985  -0.842  -1.374  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.380   0.450  -1.652  1.00  0.00           C  
HETATM   13 CL1  UNL     1       6.603   0.695  -2.883  1.00  0.00          CL  
HETATM   14  C11 UNL     1       4.836   1.530  -0.985  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.872   1.331  -0.015  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.546   0.004  -0.194  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.827  -0.026  -0.299  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.776   1.016  -0.189  1.00  0.00           C  
HETATM   19  O3  UNL     1      -4.726   1.688   0.869  1.00  0.00           O  
HETATM   20  O4  UNL     1      -5.727   1.389  -1.131  1.00  0.00           O  
HETATM   21  H1  UNL     1      -5.140  -1.494  -1.471  1.00  0.00           H  
HETATM   22  H2  UNL     1      -5.215  -1.541   0.378  1.00  0.00           H  
HETATM   23  H3  UNL     1      -3.809  -2.224  -0.526  1.00  0.00           H  
HETATM   24  H4  UNL     1      -3.308   0.031  -1.328  1.00  0.00           H  
HETATM   25  H5  UNL     1      -1.645  -0.476   2.925  1.00  0.00           H  
HETATM   26  H6  UNL     1       0.765  -0.425   3.120  1.00  0.00           H  
HETATM   27  H7  UNL     1       3.688  -2.018  -0.158  1.00  0.00           H  
HETATM   28  H8  UNL     1       5.426  -1.690  -1.912  1.00  0.00           H  
HETATM   29  H9  UNL     1       5.171   2.540  -1.229  1.00  0.00           H  
HETATM   30  H10 UNL     1       3.441   2.170   0.512  1.00  0.00           H  
HETATM   31  H11 UNL     1       1.147   0.137  -1.058  1.00  0.00           H  
HETATM   32  H12 UNL     1      -1.269   0.089  -1.273  1.00  0.00           H  
HETATM   33  H13 UNL     1      -6.699   1.538  -0.870  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   18   24
CONECT    3    4
CONECT    4    5    5   17
CONECT    5    6   25
CONECT    6    7    7   26
CONECT    7    8   16
CONECT    8    9
CONECT    9   10   10   15
CONECT   10   11   27
CONECT   11   12   12   28
CONECT   12   13   14
CONECT   14   15   15   29
CONECT   15   30
CONECT   16   17   17   31
CONECT   17   32
CONECT   18   19   19   20
CONECT   20   33
END

HMDB0250346
     RDKit          3D
Clofop
 33 34  0  0  0  0  0  0  0  0999 V2000
   -4.6036   -1.4363   -0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8417   -0.1120   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0206   -0.2320    0.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580   -0.1938    0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525   -0.3396    2.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227   -0.3092    2.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478   -0.1395    1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -0.1237    1.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4604    0.0342    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0224   -1.0193   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -0.8424   -1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802    0.4499   -1.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6026    0.6950   -2.8832 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    1.5303   -0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8724    1.3307   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5461    0.0041   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271   -0.0256   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7764    1.0156   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7257    1.6880    0.8694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7265    1.3894   -1.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1395   -1.4943   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2155   -1.5414    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8095   -2.2245   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3078    0.0309   -1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6453   -0.4760    2.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7654   -0.4253    3.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884   -2.0175   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4264   -1.6896   -1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1708    2.5399   -1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4408    2.1702    0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472    0.1369   -1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2694    0.0886   -1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6987    1.5382   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  7 16  1  0
 16 17  2  0
  2 18  1  0
 18 19  2  0
 18 20  1  0
 17  4  1  0
 15  9  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  5 25  1  0
  6 26  1  0
 10 27  1  0
 11 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 20 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[4-(4-Chlorophenoxy)phenoxy]propanoate	HMDB
2-(4-(4'-Chlorophenoxy)phenoxy)propionic acid	HMDB
HCG 004	HMDB
Fenofibric acid	HMDB
Fenofibric acid potassium salt	HMDB
Fenofibric acid sodium salt	HMDB
Fenofibric acid, (R)-isomer	HMDB

Chemical Formula

C₁₅H₁₃ClO₄

Average Molecular Weight

292.72

Monoisotopic Molecular Weight

292.0502366

IUPAC Name

2-[4-(4-chlorophenoxy)phenoxy]propanoic acid

Traditional Name

2-[4-(4-chlorophenoxy)phenoxy]propanoic acid

CAS Registry Number

Not Available

SMILES

CC(OC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)C(O)=O

InChI Identifier

InChI=1S/C15H13ClO4/c1-10(15(17)18)19-12-6-8-14(9-7-12)20-13-4-2-11(16)3-5-13/h2-10H,1H3,(H,17,18)

InChI Key

BSFAVVHPEZCASB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryloxyphenoxypropionic acids. These are aromatic compounds containing a phenoxypropionic acid that is para-substituted with an aryl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

2-phenoxypropionic acids

Direct Parent

Aryloxyphenoxypropionic acids

Alternative Parents

Substituents

Aryloxyphenoxypropionic acid
Diphenylether
Phenoxyacetate
Diaryl ether
Phenoxy compound
Phenol ether
Alkyl aryl ether
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organochloride
Organic oxide
Organohalogen 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	4.21	ALOGPS
logP	3.97	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.04	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	74.15 m³·mol⁻¹	ChemAxon
Polarizability	28.21 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]+	161.416	30932474
DeepCCS	[M-H]-	159.058	30932474
DeepCCS	[M-2H]-	191.944	30932474
DeepCCS	[M+Na]+	167.509	30932474
AllCCS	[M+H]+	164.7	32859911
AllCCS	[M+H-H2O]+	161.4	32859911
AllCCS	[M+NH4]+	167.9	32859911
AllCCS	[M+Na]+	168.8	32859911
AllCCS	[M-H]-	165.4	32859911
AllCCS	[M+Na-2H]-	164.8	32859911
AllCCS	[M+HCOO]-	164.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Clofop	CC(OC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)C(O)=O	3928.1	Standard polar	33892256
Clofop	CC(OC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)C(O)=O	2320.4	Standard non polar	33892256
Clofop	CC(OC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)C(O)=O	2293.8	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 - Clofop GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-2490000000-0d3512ab6ca46ee69a21	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clofop GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clofop GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clofop GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clofop 10V, Positive-QTOF	splash10-0006-0090000000-8187ca892a33e1f95ce4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clofop 20V, Positive-QTOF	splash10-00xu-0090000000-990644f72c965229cd8b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clofop 40V, Positive-QTOF	splash10-066r-0930000000-d3942e68208d2bfb20bc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clofop 10V, Negative-QTOF	splash10-00kf-0090000000-19935863521e80f38da5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clofop 20V, Negative-QTOF	splash10-00kb-1190000000-962ff2816df17d165225	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clofop 40V, Negative-QTOF	splash10-001i-5920000000-12962298bd1a65c72646	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

58456

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

64928

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 Clofop (HMDB0250346)

MOL for HMDB0250346 (Clofop)

3D MOL for HMDB0250346 (Clofop)

3D SDF for HMDB0250346 (Clofop)

3D-SDF for HMDB0250346 (Clofop)

PDB for HMDB0250346 (Clofop)

3D PDB for HMDB0250346 (Clofop)

SMILES for HMDB0250346 (Clofop)

INCHI for HMDB0250346 (Clofop)

Structure for HMDB0250346 (Clofop)

3D Structure for HMDB0250346 (Clofop)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra