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Showing metabocard for Picryl chloride (HMDB0256541)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 17:03:21 UTC
Update Date2021-09-26 23:12:16 UTC
HMDB IDHMDB0256541
Secondary Accession NumbersNone
Metabolite Identification
Common NamePicryl chloride
Description1-chloro-2,4,6-trinitrobenzene, also known as 2,4,6-trinitrochlorobenzene or picryl chloride, belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. Based on a literature review a significant number of articles have been published on 1-chloro-2,4,6-trinitrobenzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Picryl chloride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Picryl chloride 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 HMDB0256541 (Picryl chloride)


  Mrv1652309112119032D          

 16 16  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 N   0  3  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  5  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  3  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
   -1.4289    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  3  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
    2.8579   -0.0000    0.0000 O   0  5  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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  CHG  6   7   1   9  -1  11   1  13  -1  14   1  16  -1
M  END
Download

3D MOL for HMDB0256541 (Picryl chloride)

HMDB0256541
     RDKit          3D
Picryl chloride
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.0677    2.9063    0.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446    2.6794    0.1030 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.0340    3.7290    0.1032 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.4123    1.3387    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415    1.0856    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518   -0.2224   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161   -0.5514   -0.0918 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.0970   -1.6071    0.4391 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5856    0.2972   -0.7202 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.4132   -1.2606   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170   -2.9431   -0.1011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9424   -1.0163    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9167   -2.0533    0.0081 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.6626   -3.1550    0.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1626   -1.9088   -0.5559 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.3272    0.3066    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    1.8659    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4085    0.5093    0.0917 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  0
 16  4  1  0
  5 17  1  0
 16 18  1  0
M  CHG  6   2   1   3  -1   7   1   9  -1  13   1  15  -1
M  END
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3D SDF for HMDB0256541 (Picryl chloride)


  Mrv1652309112119032D          

 16 16  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 N   0  3  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  5  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  3  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
   -1.4289    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  3  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
    2.8579   -0.0000    0.0000 O   0  5  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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  CHG  6   7   1   9  -1  11   1  13  -1  14   1  16  -1
M  END
> <DATABASE_ID>
HMDB0256541

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-][N+](=O)C1=CC(=C(Cl)C(=C1)[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H2ClN3O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H

> <INCHI_KEY>
HJRJRUMKQCMYDL-UHFFFAOYSA-N

> <FORMULA>
C6H2ClN3O6

> <MOLECULAR_WEIGHT>
247.55

> <EXACT_MASS>
246.9632125

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
18.17565682682119

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chloro-1,3,5-trinitrobenzene

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
2.3972430603333335

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.364808922373943

> <JCHEM_POLAR_SURFACE_AREA>
129.42000000000002

> <JCHEM_REFRACTIVITY>
49.82430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
picryl chloride

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0256541 (Picryl chloride)

HMDB0256541
     RDKit          3D
Picryl chloride
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.0677    2.9063    0.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446    2.6794    0.1030 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.0340    3.7290    0.1032 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.4123    1.3387    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415    1.0856    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518   -0.2224   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161   -0.5514   -0.0918 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.0970   -1.6071    0.4391 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5856    0.2972   -0.7202 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.4132   -1.2606   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170   -2.9431   -0.1011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9424   -1.0163    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9167   -2.0533    0.0081 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.6626   -3.1550    0.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1626   -1.9088   -0.5559 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.3272    0.3066    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    1.8659    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4085    0.5093    0.0917 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  0
 16  4  1  0
  5 17  1  0
 16 18  1  0
M  CHG  6   2   1   3  -1   7   1   9  -1  13   1  15  -1
M  END
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PDB for HMDB0256541 (Picryl chloride)

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       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  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+1
HETATM    8  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O-1
HETATM   10 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
HETATM   11  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+1
HETATM   12  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O-1
HETATM   14  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+1
HETATM   15  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O-1
CONECT    1    2    6                                                       
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5                                                            
CONECT   11    4   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    2   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END
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3D PDB for HMDB0256541 (Picryl chloride)

COMPND    HMDB0256541
HETATM    1  O1  UNL     1      -2.068   2.906   0.147  1.00  0.00           O  
HETATM    2  N1  UNL     1      -0.845   2.679   0.103  1.00  0.00           N1+
HETATM    3  O2  UNL     1       0.034   3.729   0.103  1.00  0.00           O1-
HETATM    4  C1  UNL     1      -0.412   1.339   0.054  1.00  0.00           C  
HETATM    5  C2  UNL     1       0.941   1.086   0.006  1.00  0.00           C  
HETATM    6  C3  UNL     1       1.352  -0.222  -0.042  1.00  0.00           C  
HETATM    7  N2  UNL     1       2.716  -0.551  -0.092  1.00  0.00           N1+
HETATM    8  O3  UNL     1       3.097  -1.607   0.439  1.00  0.00           O  
HETATM    9  O4  UNL     1       3.586   0.297  -0.720  1.00  0.00           O1-
HETATM   10  C4  UNL     1       0.413  -1.261  -0.041  1.00  0.00           C  
HETATM   11 CL1  UNL     1       0.917  -2.943  -0.101  1.00  0.00          CL  
HETATM   12  C5  UNL     1      -0.942  -1.016   0.006  1.00  0.00           C  
HETATM   13  N3  UNL     1      -1.917  -2.053   0.008  1.00  0.00           N1+
HETATM   14  O5  UNL     1      -1.663  -3.155   0.536  1.00  0.00           O  
HETATM   15  O6  UNL     1      -3.163  -1.909  -0.556  1.00  0.00           O1-
HETATM   16  C6  UNL     1      -1.327   0.307   0.054  1.00  0.00           C  
HETATM   17  H1  UNL     1       1.688   1.866   0.004  1.00  0.00           H  
HETATM   18  H2  UNL     1      -2.408   0.509   0.092  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   16
CONECT    5    6   17
CONECT    6    7   10   10
CONECT    7    8    8    9
CONECT   10   11   12
CONECT   12   13   16   16
CONECT   13   14   14   15
CONECT   16   18
END
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SMILES for HMDB0256541 (Picryl chloride)

[O-][N+](=O)C1=CC(=C(Cl)C(=C1)[N+]([O-])=O)[N+]([O-])=O
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INCHI for HMDB0256541 (Picryl chloride)

InChI=1S/C6H2ClN3O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,4,6-Trinitro-1-chlorobenzeneChEBI
2,4,6-TrinitrochlorobenzeneChEBI
2-Chloro-1,3,5-trinitrobenzeneChEBI
Picryl chlorideChEBI
TNCBChEBI
TrinitrochlorobenzeneChEBI
1-Chloro-2,4,6-trinitrobenzeneMeSH
Chloride, picrylMeSH
Chemical FormulaC6H2ClN3O6
Average Molecular Weight247.55
Monoisotopic Molecular Weight246.9632125
IUPAC Name2-chloro-1,3,5-trinitrobenzene
Traditional Namepicryl chloride
CAS Registry NumberNot Available
SMILES
[O-][N+](=O)C1=CC(=C(Cl)C(=C1)[N+]([O-])=O)[N+]([O-])=O
InChI Identifier
InChI=1S/C6H2ClN3O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H
InChI KeyHJRJRUMKQCMYDL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNitrobenzenes
Direct ParentNitrobenzenes
Alternative Parents
Substituents
  • Nitrobenzene
  • Nitroaromatic compound
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • C-nitro compound
  • Organic nitro compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Organic nitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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
PropertyValueSource
logP1.83ALOGPS
logP2.4ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)14.36ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area129.42 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity49.82 m³·mol⁻¹ChemAxon
Polarizability18.18 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+143.03230932474
DeepCCS[M-H]-140.72230932474
DeepCCS[M-2H]-173.96230932474
DeepCCS[M+Na]+149.12530932474
AllCCS[M+H]+144.232859911
AllCCS[M+H-H2O]+140.432859911
AllCCS[M+NH4]+147.832859911
AllCCS[M+Na]+148.832859911
AllCCS[M-H]-131.132859911
AllCCS[M+Na-2H]-130.632859911
AllCCS[M+HCOO]-130.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Picryl chloride[O-][N+](=O)C1=CC(=C(Cl)C(=C1)[N+]([O-])=O)[N+]([O-])=O3088.0Standard polar33892256
Picryl chloride[O-][N+](=O)C1=CC(=C(Cl)C(=C1)[N+]([O-])=O)[N+]([O-])=O1730.8Standard non polar33892256
Picryl chloride[O-][N+](=O)C1=CC(=C(Cl)C(=C1)[N+]([O-])=O)[N+]([O-])=O1759.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Picryl chloride GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-0090000000-1c2487275bd6e33c7c2a2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Picryl chloride GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
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 ID6687
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPicryl_chloride
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID53053
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1144771
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 ]