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Showing metabocard for S-Trichlorovinyl-N-acetylcysteine (HMDB0244383)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:32:45 UTC
Update Date2021-09-26 22:52:04 UTC
HMDB IDHMDB0244383
Secondary Accession NumbersNone
Metabolite Identification
Common NameS-Trichlorovinyl-N-acetylcysteine
DescriptionS-Trichlorovinyl-N-acetylcysteine belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on S-Trichlorovinyl-N-acetylcysteine. This compound has been identified in human blood as reported by (PMID: 31557052 ). S-trichlorovinyl-n-acetylcysteine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically S-Trichlorovinyl-N-acetylcysteine 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 HMDB0244383 (S-Trichlorovinyl-N-acetylcysteine)

  Mrv1652309102123332D          

 15 14  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    0.6039    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.6664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
  5 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 HMDB0244383 (S-Trichlorovinyl-N-acetylcysteine)

HMDB0244383
     RDKit          3D
S-Trichlorovinyl-N-acetylcysteine
 23 22  0  0  0  0  0  0  0  0999 V2000
    3.0038    1.8117    0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345    1.0377   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314    1.4233   -1.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195   -0.1132    0.1983 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6040   -0.8122   -0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8457   -0.8959   -0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6039    0.7097   -0.0988 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2979    0.4788    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0072   -1.1089    0.6359 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0592    1.5374    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3952    3.1357    0.4093 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7461    1.3814    1.1276 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0804   -2.2019   -0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571   -2.5975   -0.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4396   -3.0677   -1.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7517    2.8810    0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428    1.5335    1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0830    1.6709    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272   -0.4084    1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729   -0.2820   -1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818   -1.4370   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9387   -1.5363    0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281   -3.1400   -2.7123 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 10 12  1  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
 15 23  1  0
M  END
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3D SDF for HMDB0244383 (S-Trichlorovinyl-N-acetylcysteine)

  Mrv1652309102123332D          

 15 14  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    0.6039    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.6664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244383

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC(CSC(Cl)=C(Cl)Cl)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8Cl3NO3S/c1-3(12)11-4(7(13)14)2-15-6(10)5(8)9/h4H,2H2,1H3,(H,11,12)(H,13,14)

> <INCHI_KEY>
NBGLMNHGJFSOCH-UHFFFAOYSA-N

> <FORMULA>
C7H8Cl3NO3S

> <MOLECULAR_WEIGHT>
292.56

> <EXACT_MASS>
290.9290474

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
24.752864925639166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-acetamido-3-[(1,2,2-trichloroethenyl)sulfanyl]propanoic acid

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.8090569263333331

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.363947937988616

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.164507298322493

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9967348423707354

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
80.66019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-acetamido-3-[(1,2,2-trichloroethenyl)sulfanyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0244383 (S-Trichlorovinyl-N-acetylcysteine)

HMDB0244383
     RDKit          3D
S-Trichlorovinyl-N-acetylcysteine
 23 22  0  0  0  0  0  0  0  0999 V2000
    3.0038    1.8117    0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345    1.0377   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314    1.4233   -1.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195   -0.1132    0.1983 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6040   -0.8122   -0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8457   -0.8959   -0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6039    0.7097   -0.0988 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2979    0.4788    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0072   -1.1089    0.6359 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0592    1.5374    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3952    3.1357    0.4093 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7461    1.3814    1.1276 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0804   -2.2019   -0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571   -2.5975   -0.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4396   -3.0677   -1.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7517    2.8810    0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428    1.5335    1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0830    1.6709    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272   -0.4084    1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729   -0.2820   -1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818   -1.4370   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9387   -1.5363    0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281   -3.1400   -2.7123 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 10 12  1  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
 15 23  1  0
M  END
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PDB for HMDB0244383 (S-Trichlorovinyl-N-acetylcysteine)

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       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       5.954   3.437   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       9.955   2.667   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM   10 Cl   UNK     0      13.956   3.437   0.000  0.00  0.00          Cl+0
HETATM   11 Cl   UNK     0      12.622   1.127   0.000  0.00  0.00          Cl+0
HETATM   12 Cl   UNK     0      11.288   4.977   0.000  0.00  0.00          Cl+0
HETATM   13  C   UNK     0       7.287   1.127   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.621   0.357   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       5.954   0.357   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8                                                            
CONECT   13    5   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END
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3D PDB for HMDB0244383 (S-Trichlorovinyl-N-acetylcysteine)

COMPND    HMDB0244383
HETATM    1  C1  UNL     1       3.004   1.812   0.739  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.134   1.038  -0.196  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.031   1.423  -1.387  1.00  0.00           O  
HETATM    4  N1  UNL     1       1.419  -0.113   0.198  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.604  -0.812  -0.740  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.846  -0.896  -0.308  1.00  0.00           C  
HETATM    7  S1  UNL     1      -1.604   0.710  -0.099  1.00  0.00           S  
HETATM    8  C5  UNL     1      -3.298   0.479   0.408  1.00  0.00           C  
HETATM    9 CL1  UNL     1      -4.007  -1.109   0.636  1.00  0.00          CL  
HETATM   10  C6  UNL     1      -4.059   1.537   0.624  1.00  0.00           C  
HETATM   11 CL2  UNL     1      -3.395   3.136   0.409  1.00  0.00          CL  
HETATM   12 CL3  UNL     1      -5.746   1.381   1.128  1.00  0.00          CL  
HETATM   13  C7  UNL     1       1.080  -2.202  -0.868  1.00  0.00           C  
HETATM   14  O2  UNL     1       2.057  -2.598  -0.207  1.00  0.00           O  
HETATM   15  O3  UNL     1       0.440  -3.068  -1.724  1.00  0.00           O  
HETATM   16  H1  UNL     1       2.752   2.881   0.624  1.00  0.00           H  
HETATM   17  H2  UNL     1       2.843   1.534   1.787  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.083   1.671   0.472  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.527  -0.408   1.199  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.673  -0.282  -1.729  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.382  -1.437  -1.128  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.939  -1.536   0.590  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.628  -3.140  -2.712  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3    4
CONECT    4    5   19
CONECT    5    6   13   20
CONECT    6    7   21   22
CONECT    7    8
CONECT    8    9   10   10
CONECT   10   11   12
CONECT   13   14   14   15
CONECT   15   23
END
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SMILES for HMDB0244383 (S-Trichlorovinyl-N-acetylcysteine)

CC(=O)NC(CSC(Cl)=C(Cl)Cl)C(O)=O
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INCHI for HMDB0244383 (S-Trichlorovinyl-N-acetylcysteine)

InChI=1S/C7H8Cl3NO3S/c1-3(12)11-4(7(13)14)2-15-6(10)5(8)9/h4H,2H2,1H3,(H,11,12)(H,13,14)
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC7H8Cl3NO3S
Average Molecular Weight292.56
Monoisotopic Molecular Weight290.9290474
IUPAC Name2-acetamido-3-[(1,2,2-trichloroethenyl)sulfanyl]propanoic acid
Traditional Name2-acetamido-3-[(1,2,2-trichloroethenyl)sulfanyl]propanoic acid
CAS Registry NumberNot Available
SMILES
CC(=O)NC(CSC(Cl)=C(Cl)Cl)C(O)=O
InChI Identifier
InChI=1S/C7H8Cl3NO3S/c1-3(12)11-4(7(13)14)2-15-6(10)5(8)9/h4H,2H2,1H3,(H,11,12)(H,13,14)
InChI KeyNBGLMNHGJFSOCH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-alpha amino acids
Alternative Parents
Substituents
  • N-acyl-alpha-amino acid
  • Cysteine or derivatives
  • Halogenated fatty acid
  • Fatty acyl
  • Acetamide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Vinyl chloride
  • Vinyl halide
  • Sulfenyl compound
  • Haloalkene
  • Chloroalkene
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organosulfur compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 ID19979732
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14502978
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 ]