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Showing metabocard for 4-Fluoro-2-(trifluoromethyl)phenylacetic acid (HMDB0244849)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:58:43 UTC
Update Date2021-09-26 22:52:54 UTC
HMDB IDHMDB0244849
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Fluoro-2-(trifluoromethyl)phenylacetic acid
Description4-Fluoro-2-(trifluoromethyl)phenylacetic acid belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups. Based on a literature review a significant number of articles have been published on 4-Fluoro-2-(trifluoromethyl)phenylacetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-fluoro-2-(trifluoromethyl)phenylacetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Fluoro-2-(trifluoromethyl)phenylacetic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244849 (4-Fluoro-2-(trifluoromethyl)phenylacetic acid)

  Mrv1652309102123582D          

 15 15  0  0  0  0            999 V2000
    1.4289    0.8250    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   -0.4125    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
    0.0000    0.8250    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
    0.7145    2.0625    0.0000 F   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
   -1.4289   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 F   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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
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3D MOL for HMDB0244849 (4-Fluoro-2-(trifluoromethyl)phenylacetic acid)

HMDB0244849
     RDKit          3D
4-Fluoro-2-(trifluoromethyl)phenylacetic acid
 21 21  0  0  0  0  0  0  0  0999 V2000
    3.5512   -0.7513   -0.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3487   -0.7929    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1693   -0.7051    1.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2772   -0.9284   -0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0553   -0.5414   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533   -1.5114    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2152   -1.2492    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5722    0.0854    0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8105    0.3899    1.1173 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6715    1.0613    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978    0.7743   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924    1.9002   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1733    3.0991   -0.3461 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369    1.9034   -1.9729 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6928    1.8426    0.0410 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558    0.1514    2.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581   -1.9809   -1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880   -0.3024   -1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7031   -2.5818   -0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444   -1.9840    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9739    2.1213    0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 11  5  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
 10 21  1  0
M  END
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3D SDF for HMDB0244849 (4-Fluoro-2-(trifluoromethyl)phenylacetic acid)

  Mrv1652309102123582D          

 15 15  0  0  0  0            999 V2000
    1.4289    0.8250    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   -0.4125    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
    0.0000    0.8250    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
    0.7145    2.0625    0.0000 F   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
   -1.4289   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 F   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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244849

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CC1=C(C=C(F)C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C9H6F4O2/c10-6-2-1-5(3-8(14)15)7(4-6)9(11,12)13/h1-2,4H,3H2,(H,14,15)

> <INCHI_KEY>
BMUFUJMVNODTAD-UHFFFAOYSA-N

> <FORMULA>
C9H6F4O2

> <MOLECULAR_WEIGHT>
222.139

> <EXACT_MASS>
222.030392085

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.20034775946706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-fluoro-2-(trifluoromethyl)phenyl]acetic acid

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.631544523333333

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2876523876795

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
43.5557

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-fluoro-2-(trifluoromethyl)phenyl]acetic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0244849 (4-Fluoro-2-(trifluoromethyl)phenylacetic acid)

HMDB0244849
     RDKit          3D
4-Fluoro-2-(trifluoromethyl)phenylacetic acid
 21 21  0  0  0  0  0  0  0  0999 V2000
    3.5512   -0.7513   -0.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3487   -0.7929    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1693   -0.7051    1.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2772   -0.9284   -0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0553   -0.5414   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533   -1.5114    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2152   -1.2492    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5722    0.0854    0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8105    0.3899    1.1173 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6715    1.0613    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978    0.7743   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924    1.9002   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1733    3.0991   -0.3461 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369    1.9034   -1.9729 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6928    1.8426    0.0410 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558    0.1514    2.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581   -1.9809   -1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880   -0.3024   -1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7031   -2.5818   -0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444   -1.9840    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9739    2.1213    0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 11  5  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
 10 21  1  0
M  END
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PDB for HMDB0244849 (4-Fluoro-2-(trifluoromethyl)phenylacetic acid)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667   1.540   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  F   UNK     0       1.334   3.850   0.000  0.00  0.00           F+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  F   UNK     0      -2.667  -1.540   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0      -2.104   0.564   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0      -0.564  -2.104   0.000  0.00  0.00           F+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    3   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for HMDB0244849 (4-Fluoro-2-(trifluoromethyl)phenylacetic acid)

COMPND    HMDB0244849
HETATM    1  O1  UNL     1       3.551  -0.751  -0.278  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.349  -0.793   0.155  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.169  -0.705   1.530  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.277  -0.928  -0.842  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.055  -0.541  -0.335  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.953  -1.511   0.028  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.215  -1.249   0.518  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.572   0.085   0.637  1.00  0.00           C  
HETATM    9  F1  UNL     1      -3.811   0.390   1.117  1.00  0.00           F  
HETATM   10  C7  UNL     1      -1.671   1.061   0.269  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.398   0.774  -0.223  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.492   1.900  -0.596  1.00  0.00           C  
HETATM   13  F2  UNL     1      -0.173   3.099  -0.346  1.00  0.00           F  
HETATM   14  F3  UNL     1       0.737   1.903  -1.973  1.00  0.00           F  
HETATM   15  F4  UNL     1       1.693   1.843   0.041  1.00  0.00           F  
HETATM   16  H1  UNL     1       2.356   0.151   2.065  1.00  0.00           H  
HETATM   17  H2  UNL     1       1.258  -1.981  -1.182  1.00  0.00           H  
HETATM   18  H3  UNL     1       1.588  -0.302  -1.712  1.00  0.00           H  
HETATM   19  H4  UNL     1      -0.703  -2.582  -0.053  1.00  0.00           H  
HETATM   20  H5  UNL     1      -2.944  -1.984   0.807  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.974   2.121   0.373  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   16
CONECT    4    5   17   18
CONECT    5    6    6   11
CONECT    6    7   19
CONECT    7    8    8   20
CONECT    8    9   10
CONECT   10   11   11   21
CONECT   11   12
CONECT   12   13   14   15
END
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SMILES for HMDB0244849 (4-Fluoro-2-(trifluoromethyl)phenylacetic acid)

OC(=O)CC1=C(C=C(F)C=C1)C(F)(F)F
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INCHI for HMDB0244849 (4-Fluoro-2-(trifluoromethyl)phenylacetic acid)

InChI=1S/C9H6F4O2/c10-6-2-1-5(3-8(14)15)7(4-6)9(11,12)13/h1-2,4H,3H2,(H,14,15)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Fluoro-2-(trifluoromethyl)phenylacetateGenerator
Chemical FormulaC9H6F4O2
Average Molecular Weight222.139
Monoisotopic Molecular Weight222.030392085
IUPAC Name2-[4-fluoro-2-(trifluoromethyl)phenyl]acetic acid
Traditional Name[4-fluoro-2-(trifluoromethyl)phenyl]acetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CC1=C(C=C(F)C=C1)C(F)(F)F
InChI Identifier
InChI=1S/C9H6F4O2/c10-6-2-1-5(3-8(14)15)7(4-6)9(11,12)13/h1-2,4H,3H2,(H,14,15)
InChI KeyBMUFUJMVNODTAD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassTrifluoromethylbenzenes
Direct ParentTrifluoromethylbenzenes
Alternative Parents
Substituents
  • Trifluoromethylbenzene
  • Fluorobenzene
  • Halobenzene
  • Aryl fluoride
  • Aryl halide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organofluoride
  • Organohalogen compound
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Alkyl halide
  • Alkyl fluoride
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID2019224
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2737592
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]