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Showing metabocard for Triflusal (HMDB0259212)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 21:42:09 UTC
Update Date2021-09-26 23:16:37 UTC
HMDB IDHMDB0259212
Secondary Accession NumbersNone
Metabolite Identification
Common NameTriflusal
DescriptionTriflusal belongs to the class of organic compounds known as acylsalicylic acids. These are o-acylated derivatives of salicylic acid. Based on a literature review a significant number of articles have been published on Triflusal. This compound has been identified in human blood as reported by (PMID: 31557052 ). Triflusal is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Triflusal 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 HMDB0259212 (Triflusal)

  Mrv1572004221604412D          

 17 17  0  0  0  0            999 V2000
   -1.4289   -0.0000    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
    0.0000   -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   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
   -0.1105   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 F   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
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   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
  3  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 14  5  2  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
 17  5  1  0  0  0  0
 17  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0259212 (Triflusal)

HMDB0259212
     RDKit          3D
Triflusal
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.4243    1.6869    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    1.0640    0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171    0.9992    2.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    0.5934   -0.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1494    0.0384   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9761    0.8787   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2215    0.3108   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4097    1.1614    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2596    0.6503    1.0806 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0701    2.4585    0.4279 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0672    1.2259   -1.1100 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897   -1.0301   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2925   -1.8416   -0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070   -1.2848   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505   -2.1341   -0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8523   -3.3677   -1.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748   -1.8620   -0.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6538    2.1238    1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408    2.5286    0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008    0.8795    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913    1.8782    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3775   -1.4780   -0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243   -2.8899   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1646   -2.5893   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  7 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14  5  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  6 21  1  0
 12 22  1  0
 13 23  1  0
 17 24  1  0
M  END
Download

3D SDF for HMDB0259212 (Triflusal)

  Mrv1572004221604412D          

 17 17  0  0  0  0            999 V2000
   -1.4289   -0.0000    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
    0.0000   -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   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
   -0.1105   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 F   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
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   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
  3  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 14  5  2  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
 17  5  1  0  0  0  0
 17  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259212

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1=C(C=CC(=C1)C(F)(F)F)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H7F3O4/c1-5(14)17-8-4-6(10(11,12)13)2-3-7(8)9(15)16/h2-4H,1H3,(H,15,16)

> <INCHI_KEY>
RMWVZGDJPAKBDE-UHFFFAOYSA-N

> <FORMULA>
C10H7F3O4

> <MOLECULAR_WEIGHT>
248.157

> <EXACT_MASS>
248.029643194

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.320605911759145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(acetyloxy)-4-(trifluoromethyl)benzoic acid

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.1159381799999997

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3857319121006535

> <JCHEM_PKA_STRONGEST_BASIC>
-7.144951074329635

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
50.420300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triflusal

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0259212 (Triflusal)

HMDB0259212
     RDKit          3D
Triflusal
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.4243    1.6869    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    1.0640    0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171    0.9992    2.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    0.5934   -0.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1494    0.0384   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9761    0.8787   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2215    0.3108   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4097    1.1614    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2596    0.6503    1.0806 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0701    2.4585    0.4279 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0672    1.2259   -1.1100 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897   -1.0301   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2925   -1.8416   -0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070   -1.2848   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505   -2.1341   -0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8523   -3.3677   -1.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748   -1.8620   -0.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6538    2.1238    1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408    2.5286    0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008    0.8795    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913    1.8782    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3775   -1.4780   -0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243   -2.8899   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1646   -2.5893   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  7 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14  5  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  6 21  1  0
 12 22  1  0
 13 23  1  0
 17 24  1  0
M  END
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PDB for HMDB0259212 (Triflusal)

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      -2.667  -0.000   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  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  F   UNK     0       1.334  -3.850   0.000  0.00  0.00           F+0
HETATM   12  F   UNK     0      -0.206  -2.310   0.000  0.00  0.00           F+0
HETATM   13  F   UNK     0       2.874  -2.310   0.000  0.00  0.00           F+0
HETATM   14  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    3    6                                                       
CONECT    3    2    7                                                       
CONECT    4    6    8                                                       
CONECT    5    1   14   17                                                  
CONECT    6    2    4   10                                                  
CONECT    7    3    8    9                                                  
CONECT    8    4    7   17                                                  
CONECT    9    7   15   16                                                  
CONECT   10    6   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    5                                                            
CONECT   15    9                                                            
CONECT   16    9                                                            
CONECT   17    5    8                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END
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3D PDB for HMDB0259212 (Triflusal)

COMPND    HMDB0259212
HETATM    1  C1  UNL     1       3.424   1.687   0.807  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.044   1.064   0.908  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.517   0.999   2.055  1.00  0.00           O  
HETATM    4  O2  UNL     1       1.400   0.593  -0.153  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.149   0.038  -0.235  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.976   0.879  -0.007  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.221   0.311  -0.093  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.410   1.161   0.131  1.00  0.00           C  
HETATM    9  F1  UNL     1      -4.260   0.650   1.081  1.00  0.00           F  
HETATM   10  F2  UNL     1      -3.070   2.459   0.428  1.00  0.00           F  
HETATM   11  F3  UNL     1      -4.067   1.226  -1.110  1.00  0.00           F  
HETATM   12  C7  UNL     1      -2.390  -1.030  -0.386  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.293  -1.842  -0.613  1.00  0.00           C  
HETATM   14  C9  UNL     1       0.007  -1.285  -0.534  1.00  0.00           C  
HETATM   15  C10 UNL     1       1.151  -2.134  -0.770  1.00  0.00           C  
HETATM   16  O3  UNL     1       0.852  -3.368  -1.078  1.00  0.00           O  
HETATM   17  O4  UNL     1       2.475  -1.862  -0.724  1.00  0.00           O  
HETATM   18  H1  UNL     1       3.654   2.124   1.764  1.00  0.00           H  
HETATM   19  H2  UNL     1       3.341   2.529   0.040  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.101   0.879   0.465  1.00  0.00           H  
HETATM   21  H4  UNL     1      -0.791   1.878   0.221  1.00  0.00           H  
HETATM   22  H5  UNL     1      -3.377  -1.478  -0.439  1.00  0.00           H  
HETATM   23  H6  UNL     1      -1.424  -2.890  -0.865  1.00  0.00           H  
HETATM   24  H7  UNL     1       3.165  -2.589  -0.894  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    6   14
CONECT    6    7   21
CONECT    7    8   12   12
CONECT    8    9   10   11
CONECT   12   13   22
CONECT   13   14   14   23
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   24
END
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SMILES for HMDB0259212 (Triflusal)

CC(=O)OC1=C(C=CC(=C1)C(F)(F)F)C(O)=O
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INCHI for HMDB0259212 (Triflusal)

InChI=1S/C10H7F3O4/c1-5(14)17-8-4-6(10(11,12)13)2-3-7(8)9(15)16/h2-4H,1H3,(H,15,16)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Acetoxy-4-trifluoromethylbenzoic acidMeSH
DisgrenMeSH
TriflusalMeSH
Chemical FormulaC10H7F3O4
Average Molecular Weight248.157
Monoisotopic Molecular Weight248.029643194
IUPAC Name2-(acetyloxy)-4-(trifluoromethyl)benzoic acid
Traditional Nametriflusal
CAS Registry NumberNot Available
SMILES
CC(=O)OC1=C(C=CC(=C1)C(F)(F)F)C(O)=O
InChI Identifier
InChI=1S/C10H7F3O4/c1-5(14)17-8-4-6(10(11,12)13)2-3-7(8)9(15)16/h2-4H,1H3,(H,15,16)
InChI KeyRMWVZGDJPAKBDE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acylsalicylic acids. These are o-acylated derivatives of salicylic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentAcylsalicylic acids
Alternative Parents
Substituents
  • Acylsalicylic acid
  • Trifluoromethylbenzene
  • Phenol ester
  • Benzoic acid
  • Phenoxy compound
  • Benzoyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Carboxylic acid
  • Alkyl fluoride
  • Organohalogen compound
  • Organofluoride
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Alkyl halide
  • 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 IDDB08814
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9086
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTriflusal
METLIN IDNot Available
PubChem CompoundNot Available
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 ]