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Showing metabocard for Purpurogallin (HMDB0256929)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 17:33:35 UTC
Update Date2022-11-23 22:29:18 UTC
HMDB IDHMDB0256929
Secondary Accession NumbersNone
Metabolite Identification
Common NamePurpurogallin
Descriptionpurpurogallin belongs to the class of organic compounds known as tropolones. Tropolones are compounds containing tropone ring with a hydroxyl group at ring position 2. Based on a literature review a small amount of articles have been published on purpurogallin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Purpurogallin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Purpurogallin 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 HMDB0256929 (Purpurogallin)

  Mrv0541 05041412042D          

 16 17  0  0  0  0            999 V2000
    4.4358    0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358   -1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865   -0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315   -1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575   -0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502   -1.6575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    0.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -2.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431   -1.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -1.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
M  END
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3D MOL for HMDB0256929 (Purpurogallin)

HMDB0256929
     RDKit          3D
purpurogallin
 24 25  0  0  0  0  0  0  0  0999 V2000
   -1.4001   -2.3121    0.0506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -1.0533    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6316   -0.4768    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7537   -1.2426   -0.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9380    0.8159    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722    1.9107    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451    2.0012    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219    0.9402    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303    1.3633   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450    0.4384   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    0.8187   -0.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707   -0.9130   -0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523   -1.8820   -0.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584   -1.3155   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549   -2.6594   -0.2162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1797   -0.3943   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291   -2.1988   -0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9347    1.0805    0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089    2.8270    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3352    2.9633    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6483    2.4046   -0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0315    1.7976   -0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1194   -1.5893   -0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052   -3.3242   -0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16  2  1  0
 16  8  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  9 21  1  0
 11 22  1  0
 13 23  1  0
 15 24  1  0
M  END
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3D SDF for HMDB0256929 (Purpurogallin)

  Mrv0541 05041412042D          

 16 17  0  0  0  0            999 V2000
    4.4358    0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358   -1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865   -0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315   -1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575   -0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502   -1.6575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    0.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -2.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431   -1.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -1.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256929

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(O)C(O)=C2C(=C1)C=CC=C(O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)

> <INCHI_KEY>
WDGFFVCWBZVLCE-UHFFFAOYSA-N

> <FORMULA>
C11H8O5

> <MOLECULAR_WEIGHT>
220.1782

> <EXACT_MASS>
220.037173366

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.49454197065156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.936774853333333

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.860315926415606

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.794419173300208

> <JCHEM_PKA_STRONGEST_BASIC>
2.9442146725801446

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
59.047700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
purpurogallin

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0256929 (Purpurogallin)

HMDB0256929
     RDKit          3D
purpurogallin
 24 25  0  0  0  0  0  0  0  0999 V2000
   -1.4001   -2.3121    0.0506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -1.0533    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6316   -0.4768    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7537   -1.2426   -0.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9380    0.8159    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722    1.9107    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451    2.0012    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219    0.9402    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303    1.3633   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450    0.4384   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    0.8187   -0.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707   -0.9130   -0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523   -1.8820   -0.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584   -1.3155   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549   -2.6594   -0.2162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1797   -0.3943   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291   -2.1988   -0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9347    1.0805    0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089    2.8270    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3352    2.9633    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6483    2.4046   -0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0315    1.7976   -0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1194   -1.5893   -0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052   -3.3242   -0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16  2  1  0
 16  8  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  9 21  1  0
 11 22  1  0
 13 23  1  0
 15 24  1  0
M  END
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PDB for HMDB0256929 (Purpurogallin)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   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   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    5    7                                                       
CONECT    5    2    4    8                                                  
CONECT    6    3    9   12                                                  
CONECT    7    4   10   13                                                  
CONECT    8    5    9   11                                                  
CONECT    9    6    8   14                                                  
CONECT   10    7   11   15                                                  
CONECT   11    8   10   16                                                  
CONECT   12    6                                                            
CONECT   13    7                                                            
CONECT   14    9                                                            
CONECT   15   10                                                            
CONECT   16   11                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
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3D PDB for HMDB0256929 (Purpurogallin)

COMPND    HMDB0256929
HETATM    1  O1  UNL     1      -1.400  -2.312   0.051  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.396  -1.053   0.069  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.632  -0.477   0.167  1.00  0.00           C  
HETATM    4  O2  UNL     1      -3.754  -1.243  -0.112  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.938   0.816   0.519  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.072   1.911   0.548  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.745   2.001   0.188  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.122   0.940   0.041  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.430   1.363  -0.061  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.445   0.438  -0.214  1.00  0.00           C  
HETATM   11  O3  UNL     1       3.786   0.819  -0.322  1.00  0.00           O  
HETATM   12  C9  UNL     1       2.171  -0.913  -0.268  1.00  0.00           C  
HETATM   13  O4  UNL     1       3.152  -1.882  -0.421  1.00  0.00           O  
HETATM   14  C10 UNL     1       0.858  -1.316  -0.165  1.00  0.00           C  
HETATM   15  O5  UNL     1       0.555  -2.659  -0.216  1.00  0.00           O  
HETATM   16  C11 UNL     1      -0.180  -0.394  -0.010  1.00  0.00           C  
HETATM   17  H1  UNL     1      -3.729  -2.199  -0.383  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.935   1.080   0.814  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.509   2.827   0.909  1.00  0.00           H  
HETATM   20  H4  UNL     1      -0.335   2.963   0.003  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.648   2.405  -0.020  1.00  0.00           H  
HETATM   22  H6  UNL     1       4.032   1.798  -0.287  1.00  0.00           H  
HETATM   23  H7  UNL     1       4.119  -1.589  -0.498  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.305  -3.324  -0.329  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   16
CONECT    3    4    5    5
CONECT    4   17
CONECT    5    6   18
CONECT    6    7    7   19
CONECT    7    8   20
CONECT    8    9    9   16
CONECT    9   10   21
CONECT   10   11   12   12
CONECT   11   22
CONECT   12   13   14
CONECT   13   23
CONECT   14   15   16   16
CONECT   15   24
END
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SMILES for HMDB0256929 (Purpurogallin)

OC1=C(O)C(O)=C2C(=C1)C=CC=C(O)C2=O
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INCHI for HMDB0256929 (Purpurogallin)

InChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,3,4,6-Tetrahydroxy-5H-benzocycloheptene-5-oneChEBI
2,3,4,6-Tetrahydroxybenzocyclohepten-5-oneChEBI
PurpurogallineChEBI
Chemical FormulaC11H8O5
Average Molecular Weight220.1782
Monoisotopic Molecular Weight220.037173366
IUPAC Name2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one
Traditional Namepurpurogallin
CAS Registry NumberNot Available
SMILES
OC1=C(O)C(O)=C2C(=C1)C=CC=C(O)C2=O
InChI Identifier
InChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)
InChI KeyWDGFFVCWBZVLCE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tropolones. Tropolones are compounds containing tropone ring with a hydroxyl group at ring position 2.
KingdomOrganic compounds
Super ClassHydrocarbon derivatives
ClassTropones
Sub ClassTropolones
Direct ParentTropolones
Alternative Parents
Substituents
  • Tropolone
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Cyclic ketone
  • Polyol
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
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 IDC00003013
Chemspider ID4444893
KEGG Compound IDC09964
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPurpurogallin
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID8647
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1279391
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 ]