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Showing metabocard for 2-Phenylindole (HMDB0245294)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:22:52 UTC
Update Date2021-09-26 22:53:41 UTC
HMDB IDHMDB0245294
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Phenylindole
Description2-Phenylindole belongs to the class of organic compounds known as 2-phenylindoles. These are indoles substituted at the 2-position with a phenyl group. Based on a literature review a significant number of articles have been published on 2-Phenylindole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-phenylindole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Phenylindole 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 HMDB0245294 (2-Phenylindole)

  Mrv1652309112100232D          

 15 17  0  0  0  0            999 V2000
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   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
  4  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0245294 (2-Phenylindole)

HMDB0245294
     RDKit          3D
2-Phenylindole
 26 28  0  0  0  0  0  0  0  0999 V2000
   -4.3297    0.7426    0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425    1.8154    0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    1.5635    0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785    0.2672    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473   -0.0043    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3326   -1.2525   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6803   -1.0183   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7874   -1.8490   -0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660   -1.3450   -0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2778    0.0152   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227    0.8653   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9415    0.3340   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292    0.9173    0.0255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5639   -0.7927    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8897   -0.5488    0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3840    0.9749    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8329    2.8361    0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120    2.4191    0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467   -2.2218   -0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822   -2.9090   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9115   -2.0106   -0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2600    0.4632   -0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3497    1.9532   -0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6144    1.9569    0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603   -1.7809    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680   -1.3914    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  4 14  1  0
 14 15  2  0
 15  1  1  0
 13  5  1  0
 12  7  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  6 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 13 24  1  0
 14 25  1  0
 15 26  1  0
M  END
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3D SDF for HMDB0245294 (2-Phenylindole)

  Mrv1652309112100232D          

 15 17  0  0  0  0            999 V2000
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   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
  4  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245294

> <DATABASE_NAME>
hmdb

> <SMILES>
N1C2=CC=CC=C2C=C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H11N/c1-2-6-11(7-3-1)14-10-12-8-4-5-9-13(12)15-14/h1-10,15H

> <INCHI_KEY>
KLLLJCACIRKBDT-UHFFFAOYSA-N

> <FORMULA>
C14H11N

> <MOLECULAR_WEIGHT>
193.249

> <EXACT_MASS>
193.089149358

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
22.429685490742845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenyl-1H-indole

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
3.6392342946666667

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.097168261100105

> <JCHEM_POLAR_SURFACE_AREA>
15.79

> <JCHEM_REFRACTIVITY>
62.15820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1H-indole, 2-phenyl-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0245294 (2-Phenylindole)

HMDB0245294
     RDKit          3D
2-Phenylindole
 26 28  0  0  0  0  0  0  0  0999 V2000
   -4.3297    0.7426    0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425    1.8154    0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    1.5635    0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785    0.2672    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473   -0.0043    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3326   -1.2525   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6803   -1.0183   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7874   -1.8490   -0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660   -1.3450   -0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2778    0.0152   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227    0.8653   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9415    0.3340   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292    0.9173    0.0255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5639   -0.7927    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8897   -0.5488    0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3840    0.9749    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8329    2.8361    0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120    2.4191    0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467   -2.2218   -0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822   -2.9090   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9115   -2.0106   -0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2600    0.4632   -0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3497    1.9532   -0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6144    1.9569    0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603   -1.7809    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680   -1.3914    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  4 14  1  0
 14 15  2  0
 15  1  1  0
 13  5  1  0
 12  7  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  6 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 13 24  1  0
 14 25  1  0
 15 26  1  0
M  END
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PDB for HMDB0245294 (2-Phenylindole)

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      -3.400  -1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.630   0.031   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.630  -2.637   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14    7                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END
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3D PDB for HMDB0245294 (2-Phenylindole)

COMPND    HMDB0245294
HETATM    1  C1  UNL     1      -4.330   0.743   0.641  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.442   1.815   0.617  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.100   1.564   0.430  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.679   0.267   0.273  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.247  -0.004   0.073  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.333  -1.252  -0.099  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.680  -1.018  -0.248  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.787  -1.849  -0.453  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.066  -1.345  -0.571  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.278   0.015  -0.488  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.223   0.865  -0.289  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.942   0.334  -0.172  1.00  0.00           C  
HETATM   13  N1  UNL     1       0.729   0.917   0.026  1.00  0.00           N  
HETATM   14  C13 UNL     1      -2.564  -0.793   0.298  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.890  -0.549   0.482  1.00  0.00           C  
HETATM   16  H1  UNL     1      -5.384   0.975   0.791  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.833   2.836   0.747  1.00  0.00           H  
HETATM   18  H3  UNL     1      -1.412   2.419   0.413  1.00  0.00           H  
HETATM   19  H4  UNL     1      -0.147  -2.222  -0.118  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.582  -2.909  -0.513  1.00  0.00           H  
HETATM   21  H6  UNL     1       4.912  -2.011  -0.730  1.00  0.00           H  
HETATM   22  H7  UNL     1       5.260   0.463  -0.575  1.00  0.00           H  
HETATM   23  H8  UNL     1       3.350   1.953  -0.217  1.00  0.00           H  
HETATM   24  H9  UNL     1       0.614   1.957   0.123  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.160  -1.781   0.168  1.00  0.00           H  
HETATM   26  H11 UNL     1      -4.568  -1.391   0.499  1.00  0.00           H  
CONECT    1    2    2   15   16
CONECT    2    3   17
CONECT    3    4    4   18
CONECT    4    5   14
CONECT    5    6    6   13
CONECT    6    7   19
CONECT    7    8    8   12
CONECT    8    9   20
CONECT    9   10   10   21
CONECT   10   11   22
CONECT   11   12   12   23
CONECT   12   13
CONECT   13   24
CONECT   14   15   15   25
CONECT   15   26
END
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SMILES for HMDB0245294 (2-Phenylindole)

N1C2=CC=CC=C2C=C1C1=CC=CC=C1
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INCHI for HMDB0245294 (2-Phenylindole)

InChI=1S/C14H11N/c1-2-6-11(7-3-1)14-10-12-8-4-5-9-13(12)15-14/h1-10,15H
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Synonyms
ValueSource
alpha-PhenylindoleHMDB
alpha-Phenylindole potassium saltHMDB
Chemical FormulaC14H11N
Average Molecular Weight193.249
Monoisotopic Molecular Weight193.089149358
IUPAC Name2-phenyl-1H-indole
Traditional Name1H-indole, 2-phenyl-
CAS Registry NumberNot Available
SMILES
N1C2=CC=CC=C2C=C1C1=CC=CC=C1
InChI Identifier
InChI=1S/C14H11N/c1-2-6-11(7-3-1)14-10-12-8-4-5-9-13(12)15-14/h1-10,15H
InChI KeyKLLLJCACIRKBDT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2-phenylindoles. These are indoles substituted at the 2-position with a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndoles
Direct Parent2-phenylindoles
Alternative Parents
Substituents
  • 2-phenylindole
  • 2-phenylpyrrole
  • Benzenoid
  • Substituted pyrrole
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 ID13105
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Phenylindole
METLIN IDNot Available
PubChem Compound13698
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 ]