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Showing metabocard for Tert-butylbenzene (HMDB0258847)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:37:49 UTC
Update Date2021-09-26 23:16:03 UTC
HMDB IDHMDB0258847
Secondary Accession NumbersNone
Metabolite Identification
Common NameTert-butylbenzene
Descriptiontert-butylbenzene belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review a significant number of articles have been published on tert-butylbenzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tert-butylbenzene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tert-butylbenzene 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 HMDB0258847 (Tert-butylbenzene)


  Mrv1652303202019022D          

 10 10  0  0  0  0            999 V2000
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    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
    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  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
  5 10  1  0  0  0  0
M  END
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3D MOL for HMDB0258847 (Tert-butylbenzene)

HMDB0258847
     RDKit          3D
Tert-butylbenzene
 24 24  0  0  0  0  0  0  0  0999 V2000
   -1.4603    0.7217    1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178   -0.0159    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904   -1.3968    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7439    0.7914   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602   -0.0253   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268   -0.6302    0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -0.6483    0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -0.0653   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3777    0.5551   -1.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076    0.5487   -1.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117    1.7747    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586    0.2589    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588    0.6522    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018   -1.7044   -0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242   -1.5281    1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145   -2.0928    0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984    1.8163   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8315    0.8672   -0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407    0.4149   -2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682   -1.1072    1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899   -1.1351    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992   -0.0901   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928    0.9984   -2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209    1.0402   -1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
M  END
Download

3D SDF for HMDB0258847 (Tert-butylbenzene)


  Mrv1652303202019022D          

 10 10  0  0  0  0            999 V2000
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    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
    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  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
  5 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258847

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3

> <INCHI_KEY>
YTZKOQUCBOVLHL-UHFFFAOYSA-N

> <FORMULA>
C10H14

> <MOLECULAR_WEIGHT>
134.222

> <EXACT_MASS>
134.109550451

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.646020668851

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tert-butylbenzene

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
3.518302086666666

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
44.723900000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
T-butylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0258847 (Tert-butylbenzene)

HMDB0258847
     RDKit          3D
Tert-butylbenzene
 24 24  0  0  0  0  0  0  0  0999 V2000
   -1.4603    0.7217    1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178   -0.0159    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904   -1.3968    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7439    0.7914   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602   -0.0253   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268   -0.6302    0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -0.6483    0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -0.0653   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3777    0.5551   -1.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076    0.5487   -1.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117    1.7747    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586    0.2589    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588    0.6522    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018   -1.7044   -0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242   -1.5281    1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145   -2.0928    0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984    1.8163   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8315    0.8672   -0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407    0.4149   -2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682   -1.1072    1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899   -1.1351    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992   -0.0901   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928    0.9984   -2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209    1.0402   -1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
M  END
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PDB for HMDB0258847 (Tert-butylbenzene)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.206   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.874   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   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   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0258847 (Tert-butylbenzene)

COMPND    HMDB0258847
HETATM    1  C1  UNL     1      -1.460   0.722   1.367  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.118  -0.016   0.066  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.690  -1.397   0.180  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.744   0.791  -1.042  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.360  -0.025  -0.079  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.127  -0.630   0.893  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.501  -0.648   0.775  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.109  -0.065  -0.310  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.378   0.555  -1.314  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.008   0.549  -1.153  1.00  0.00           C  
HETATM   11  H1  UNL     1      -1.112   1.775   1.221  1.00  0.00           H  
HETATM   12  H2  UNL     1      -0.959   0.259   2.236  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.559   0.652   1.499  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.302  -1.704  -0.684  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.324  -1.528   1.085  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.815  -2.093   0.322  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.298   1.816  -0.984  1.00  0.00           H  
HETATM   18  H8  UNL     1      -2.832   0.867  -0.898  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.541   0.415  -2.040  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.668  -1.107   1.776  1.00  0.00           H  
HETATM   21  H11 UNL     1       3.090  -1.135   1.560  1.00  0.00           H  
HETATM   22  H12 UNL     1       4.199  -0.090  -0.387  1.00  0.00           H  
HETATM   23  H13 UNL     1       2.893   0.998  -2.143  1.00  0.00           H  
HETATM   24  H14 UNL     1       0.421   1.040  -1.948  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    4    5
CONECT    3   14   15   16
CONECT    4   17   18   19
CONECT    5    6    6   10
CONECT    6    7   20
CONECT    7    8    8   21
CONECT    8    9   22
CONECT    9   10   10   23
CONECT   10   24
END
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SMILES for HMDB0258847 (Tert-butylbenzene)

CC(C)(C)C1=CC=CC=C1
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INCHI for HMDB0258847 (Tert-butylbenzene)

InChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Bromo-4-tert-butylbenzeneMeSH
t-ButylbenzeneMeSH
Chemical FormulaC10H14
Average Molecular Weight134.222
Monoisotopic Molecular Weight134.109550451
IUPAC Nametert-butylbenzene
Traditional NameT-butylbenzene
CAS Registry NumberNot Available
SMILES
CC(C)(C)C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3
InChI KeyYTZKOQUCBOVLHL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP4.49ALOGPS
logP3.52ChemAxon
logS-4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity44.72 m³·mol⁻¹ChemAxon
Polarizability16.65 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+133.42530932474
DeepCCS[M-H]-129.78830932474
DeepCCS[M-2H]-167.16130932474
DeepCCS[M+Na]+142.59730932474
AllCCS[M+H]+124.732859911
AllCCS[M+H-H2O]+120.132859911
AllCCS[M+NH4]+128.932859911
AllCCS[M+Na]+130.232859911
AllCCS[M-H]-126.432859911
AllCCS[M+Na-2H]-128.132859911
AllCCS[M+HCOO]-130.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Tert-butylbenzeneCC(C)(C)C1=CC=CC=C11230.6Standard polar33892256
Tert-butylbenzeneCC(C)(C)C1=CC=CC=C1974.1Standard non polar33892256
Tert-butylbenzeneCC(C)(C)C1=CC=CC=C11001.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tert-butylbenzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2020-06-30Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tert-butylbenzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tert-butylbenzene 10V, Positive-QTOFsplash10-000i-0900000000-0faa2542366445ebc55d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tert-butylbenzene 20V, Positive-QTOFsplash10-000i-1900000000-959bac3bf85ed264f4162016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tert-butylbenzene 40V, Positive-QTOFsplash10-0ktr-5900000000-ffa006a317388e4759a92016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tert-butylbenzene 10V, Negative-QTOFsplash10-001i-0900000000-e3ad633d4b5d39ea03832016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tert-butylbenzene 20V, Negative-QTOFsplash10-001i-0900000000-123c675685cf142f72ee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tert-butylbenzene 40V, Negative-QTOFsplash10-001i-2900000000-f10f81d8d1575a7091592016-08-03Wishart 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 ID7088
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]