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Showing metabocard for Lawsone (HMDB0253997)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:54:48 UTC
Update Date2022-09-22 17:44:24 UTC
HMDB IDHMDB0253997
Secondary Accession NumbersNone
Metabolite Identification
Common NameLawsone
DescriptionLawsone, also known as NQ-2-OH or henna dye, belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). Based on a literature review very few articles have been published on Lawsone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Lawsone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lawsone 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 HMDB0253997 (Lawsone)


  Mrv0541 02231217532D          

 13 14  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  2 13  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0253997 (Lawsone)

HMDB0253997
     RDKit          3D
Lawsone
 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.9527    2.3933    0.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0986    1.4713    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374    0.0534    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652   -0.8430    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044   -2.1962    0.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0466   -0.4852    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439   -1.4561    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858   -1.1676    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714    0.1738   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013    1.1448   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599    0.8215    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923    1.8557    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035    3.0448   -0.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4864   -0.2207    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0849   -2.7047   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134   -2.4851    0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503   -1.9435    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7335    0.3646   -0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125    2.1789   -0.0577 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12  2  1  0
 11  6  1  0
  3 14  1  0
  5 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
M  END
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3D SDF for HMDB0253997 (Lawsone)


  Mrv0541 02231217532D          

 13 14  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  2 13  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253997

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(=O)C(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,11H

> <INCHI_KEY>
WVCHIGAIXREVNS-UHFFFAOYSA-N

> <FORMULA>
C10H6O3

> <MOLECULAR_WEIGHT>
174.1528

> <EXACT_MASS>
174.031694058

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.376868508276573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-1,2-dihydronaphthalene-1,2-dione

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.4527522616666664

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.413419143675926

> <JCHEM_PKA_STRONGEST_BASIC>
-6.554570466556236

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
48.057300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-1,4-naphthoquinone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0253997 (Lawsone)

HMDB0253997
     RDKit          3D
Lawsone
 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.9527    2.3933    0.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0986    1.4713    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374    0.0534    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652   -0.8430    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044   -2.1962    0.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0466   -0.4852    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439   -1.4561    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858   -1.1676    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714    0.1738   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013    1.1448   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599    0.8215    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923    1.8557    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035    3.0448   -0.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4864   -0.2207    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0849   -2.7047   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134   -2.4851    0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503   -1.9435    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7335    0.3646   -0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125    2.1789   -0.0577 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12  2  1  0
 11  6  1  0
  3 14  1  0
  5 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
M  END
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PDB for HMDB0253997 (Lawsone)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    2    8                                                  
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0253997 (Lawsone)

COMPND    HMDB0253997
HETATM    1  O1  UNL     1      -2.953   2.393   0.073  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.099   1.471   0.070  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.437   0.053   0.110  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.465  -0.843   0.103  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.804  -2.196   0.142  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.047  -0.485   0.057  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.944  -1.456   0.051  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.286  -1.168   0.008  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.671   0.174  -0.032  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.701   1.145  -0.027  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.360   0.822   0.017  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.692   1.856   0.023  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.304   3.045  -0.013  1.00  0.00           O  
HETATM   14  H1  UNL     1      -3.486  -0.221   0.145  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.085  -2.705  -0.692  1.00  0.00           H  
HETATM   16  H3  UNL     1       0.613  -2.485   0.082  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.050  -1.943   0.004  1.00  0.00           H  
HETATM   18  H5  UNL     1       3.733   0.365  -0.065  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.013   2.179  -0.058  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   14
CONECT    4    5    6
CONECT    5   15
CONECT    6    7    7   11
CONECT    7    8   16
CONECT    8    9    9   17
CONECT    9   10   18
CONECT   10   11   11   19
CONECT   11   12
CONECT   12   13   13
END
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SMILES for HMDB0253997 (Lawsone)

OC1=CC(=O)C(=O)C2=CC=CC=C12
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INCHI for HMDB0253997 (Lawsone)

InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,11H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Hydroxy-1,4-naphthoquinoneMeSH
2-HydroxynaphthoquinoneMeSH
NQ-2-OHMeSH
Henna dyeMeSH
Lawsone, sodium saltMeSH
LawsoninMeSH
Sodium lawsonateMeSH
Chemical FormulaC10H6O3
Average Molecular Weight174.1528
Monoisotopic Molecular Weight174.031694058
IUPAC Name4-hydroxy-1,2-dihydronaphthalene-1,2-dione
Traditional Name2-hydroxy-1,4-naphthoquinone
CAS Registry NumberNot Available
SMILES
OC1=CC(=O)C(=O)C2=CC=CC=C12
InChI Identifier
InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,11H
InChI KeyWVCHIGAIXREVNS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthoquinones
Direct ParentNaphthoquinones
Alternative Parents
Substituents
  • Naphthoquinone
  • 1-naphthol
  • Aryl ketone
  • Quinone
  • Vinylogous acid
  • Cyclic ketone
  • Ketone
  • Enol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
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
logP1.21ALOGPS
logP1.45ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)6.41ChemAxon
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity48.06 m³·mol⁻¹ChemAxon
Polarizability16.38 ųChemAxon
Number of Rings2ChemAxon
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-2H]-171.07130932474
DeepCCS[M+Na]+146.60930932474
AllCCS[M+H]+136.632859911
AllCCS[M+H-H2O]+132.132859911
AllCCS[M+NH4]+140.832859911
AllCCS[M+Na]+142.032859911
AllCCS[M-H]-134.332859911
AllCCS[M+Na-2H]-134.632859911
AllCCS[M+HCOO]-135.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
LawsoneOC1=CC(=O)C(=O)C2=CC=CC=C122783.6Standard polar33892256
LawsoneOC1=CC(=O)C(=O)C2=CC=CC=C121544.5Standard non polar33892256
LawsoneOC1=CC(=O)C(=O)C2=CC=CC=C121667.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Lawsone GC-MS (Non-derivatized) - 70eV, Positivesplash10-000t-1900000000-9eea4498b7e4f07d1ef52021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lawsone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lawsone GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lawsone GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lawsone 10V, Positive-QTOFsplash10-004i-0900000000-b62248e35e3d964671bf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lawsone 20V, Positive-QTOFsplash10-004i-0900000000-5ec9cd4ef599a643b0c82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lawsone 40V, Positive-QTOFsplash10-0kdi-9400000000-1af620d9d3a4750719552021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lawsone 10V, Negative-QTOFsplash10-00di-0900000000-8346d407ae6b94e1d8f02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lawsone 20V, Negative-QTOFsplash10-00di-1900000000-54ef0e3f0bad57727db72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lawsone 40V, Negative-QTOFsplash10-002f-9100000000-e2679c229194197c5b042021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00002837
Chemspider ID6498
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkLawsone
METLIN IDNot Available
PubChem Compound6755
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 ]