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Showing metabocard for Methyl diethyldithiocarbamate (HMDB0254585)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 13:57:48 UTC
Update Date2021-09-26 23:08:40 UTC
HMDB IDHMDB0254585
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethyl diethyldithiocarbamate
DescriptionMethyl diethyldithiocarbamate, also known as me-DTC, belongs to the class of organic compounds known as dithiocarbamic acid esters. These are organosulfur compounds with the general formula R3SC(=S)N(R1)R2; R1-R2 = H or organyl group, R3 = organyl. Methyl diethyldithiocarbamate is possibly neutral. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methyl diethyldithiocarbamate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methyl diethyldithiocarbamate 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 HMDB0254585 (Methyl diethyldithiocarbamate)


  Mrv1652306031607312D          

  9  8  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
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3D MOL for HMDB0254585 (Methyl diethyldithiocarbamate)

HMDB0254585
     RDKit          3D
Methyl diethyldithiocarbamate
 22 21  0  0  0  0  0  0  0  0999 V2000
   -1.5416   -1.8467    0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137   -0.6093    1.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577    0.2413    0.2450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5737    0.8598   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2919    1.5846   -1.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703    0.3595   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736    1.3089   -1.3257 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1219   -0.5601    0.7991 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7589   -0.2597    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8720   -2.3803    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7135   -2.4832    1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5372   -1.6299    0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571   -0.9184    1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929   -0.0171    2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565    1.5980    0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877    0.1162   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923    2.5459   -1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671    0.9097   -2.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317    1.7829   -2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517    0.1961    0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833    0.4194   -0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2129   -1.2180   -0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  5 19  1  0
  9 20  1  0
  9 21  1  0
  9 22  1  0
M  END
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3D SDF for HMDB0254585 (Methyl diethyldithiocarbamate)


  Mrv1652306031607312D          

  9  8  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254585

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)C(=S)SC

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NS2/c1-4-7(5-2)6(8)9-3/h4-5H2,1-3H3

> <INCHI_KEY>
JYRXPFCUABYLPD-UHFFFAOYSA-N

> <FORMULA>
C6H13NS2

> <MOLECULAR_WEIGHT>
163.3

> <EXACT_MASS>
163.048941771

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
18.02613213872961

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-diethyl(methylsulfanyl)carbothioamide

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
2.39446994

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
49.6667

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl diethyldithiocarbamate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0254585 (Methyl diethyldithiocarbamate)

HMDB0254585
     RDKit          3D
Methyl diethyldithiocarbamate
 22 21  0  0  0  0  0  0  0  0999 V2000
   -1.5416   -1.8467    0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137   -0.6093    1.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577    0.2413    0.2450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5737    0.8598   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2919    1.5846   -1.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703    0.3595   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736    1.3089   -1.3257 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1219   -0.5601    0.7991 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7589   -0.2597    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8720   -2.3803    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7135   -2.4832    1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5372   -1.6299    0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571   -0.9184    1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929   -0.0171    2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565    1.5980    0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877    0.1162   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923    2.5459   -1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671    0.9097   -2.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317    1.7829   -2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517    0.1961    0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833    0.4194   -0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2129   -1.2180   -0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  5 19  1  0
  9 20  1  0
  9 21  1  0
  9 22  1  0
M  END
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PDB for HMDB0254585 (Methyl diethyldithiocarbamate)

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976  -0.976   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310  -0.206   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.310   1.334   0.000  0.00  0.00           N+0
HETATM    8  S   UNK     0       3.644   3.644   0.000  0.00  0.00           S+0
HETATM    9  S   UNK     0       4.977   1.334   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    9                                                            
CONECT    4    1    7                                                       
CONECT    5    2    7                                                       
CONECT    6    7    8    9                                                  
CONECT    7    4    5    6                                                  
CONECT    8    6                                                            
CONECT    9    3    6                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0254585 (Methyl diethyldithiocarbamate)

COMPND    HMDB0254585
HETATM    1  C1  UNL     1      -1.542  -1.847   0.907  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.814  -0.609   1.390  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.458   0.241   0.245  1.00  0.00           N  
HETATM    4  C3  UNL     1      -1.574   0.860  -0.400  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.292   1.585  -1.680  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.870   0.359  -0.116  1.00  0.00           C  
HETATM    7  S1  UNL     1       1.374   1.309  -1.326  1.00  0.00           S  
HETATM    8  S2  UNL     1       2.122  -0.560   0.799  1.00  0.00           S  
HETATM    9  C6  UNL     1       3.759  -0.260   0.117  1.00  0.00           C  
HETATM   10  H1  UNL     1      -0.872  -2.380   0.205  1.00  0.00           H  
HETATM   11  H2  UNL     1      -1.713  -2.483   1.796  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.537  -1.630   0.469  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.057  -0.918   1.976  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.493  -0.017   2.073  1.00  0.00           H  
HETATM   15  H6  UNL     1      -2.057   1.598   0.298  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.388   0.116  -0.591  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.792   2.546  -1.578  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.767   0.910  -2.418  1.00  0.00           H  
HETATM   19  H10 UNL     1      -2.332   1.783  -2.120  1.00  0.00           H  
HETATM   20  H11 UNL     1       4.452   0.196   0.882  1.00  0.00           H  
HETATM   21  H12 UNL     1       3.783   0.419  -0.735  1.00  0.00           H  
HETATM   22  H13 UNL     1       4.213  -1.218  -0.194  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4    6
CONECT    4    5   15   16
CONECT    5   17   18   19
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   20   21   22
END
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SMILES for HMDB0254585 (Methyl diethyldithiocarbamate)

CCN(CC)C(=S)SC
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INCHI for HMDB0254585 (Methyl diethyldithiocarbamate)

InChI=1S/C6H13NS2/c1-4-7(5-2)6(8)9-3/h4-5H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Methyl diethyldithiocarbamic acidGenerator
Diethyldithiocarbamate methyl esterMeSH
Me-DTCMeSH
Diethylthiocarbamic acid methyl esterMeSH
Chemical FormulaC6H13NS2
Average Molecular Weight163.3
Monoisotopic Molecular Weight163.048941771
IUPAC NameN,N-diethyl(methylsulfanyl)carbothioamide
Traditional Namemethyl diethyldithiocarbamate
CAS Registry NumberNot Available
SMILES
CCN(CC)C(=S)SC
InChI Identifier
InChI=1S/C6H13NS2/c1-4-7(5-2)6(8)9-3/h4-5H2,1-3H3
InChI KeyJYRXPFCUABYLPD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dithiocarbamic acid esters. These are organosulfur compounds with the general formula R3SC(=S)N(R1)R2; R1-R2 = H or organyl group, R3 = organyl.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassDithiocarbamic acids and derivatives
Sub ClassDithiocarbamic acid esters
Direct ParentDithiocarbamic acid esters
Alternative Parents
Substituents
  • Dithiocarbamic acid ester
  • Sulfenyl compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP1.7ALOGPS
logP2.39ChemAxon
logS-2.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity49.67 m³·mol⁻¹ChemAxon
Polarizability18.03 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+135.82730932474
DeepCCS[M-H]-133.48530932474
DeepCCS[M-2H]-169.6730932474
DeepCCS[M+Na]+144.72830932474
AllCCS[M+H]+134.132859911
AllCCS[M+H-H2O]+130.332859911
AllCCS[M+NH4]+137.632859911
AllCCS[M+Na]+138.632859911
AllCCS[M-H]-136.032859911
AllCCS[M+Na-2H]-138.932859911
AllCCS[M+HCOO]-142.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl diethyldithiocarbamateCCN(CC)C(=S)SC1923.3Standard polar33892256
Methyl diethyldithiocarbamateCCN(CC)C(=S)SC1273.7Standard non polar33892256
Methyl diethyldithiocarbamateCCN(CC)C(=S)SC1467.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methyl diethyldithiocarbamate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00or-9400000000-e765f0fbecd797db61c02021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl diethyldithiocarbamate 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 - Methyl diethyldithiocarbamate 10V, Positive-QTOFsplash10-03di-1900000000-4efede770508c8bc58132019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl diethyldithiocarbamate 20V, Positive-QTOFsplash10-0159-5900000000-93d1035a536e9ea96cdd2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl diethyldithiocarbamate 40V, Positive-QTOFsplash10-0006-9000000000-1e2f9b8ae1f9991201a72019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl diethyldithiocarbamate 10V, Negative-QTOFsplash10-03di-0900000000-4fe6894535ed3b8eaf8b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl diethyldithiocarbamate 20V, Negative-QTOFsplash10-03mi-7900000000-f7e2f8c6f9cb110a2ba02019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl diethyldithiocarbamate 40V, Negative-QTOFsplash10-000e-9100000000-e27f05931540cd34f9b72019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl diethyldithiocarbamate 10V, Positive-QTOFsplash10-014i-0900000000-ebeeb8de2ef2bc21f44e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl diethyldithiocarbamate 20V, Positive-QTOFsplash10-014r-3900000000-6ba60d2fd77a020782ae2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl diethyldithiocarbamate 40V, Positive-QTOFsplash10-0007-9000000000-08875f1c72ac0f2469f92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl diethyldithiocarbamate 10V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl diethyldithiocarbamate 20V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl diethyldithiocarbamate 40V, Negative-QTOFsplash10-0002-9000000000-f879c326efe6cfb9a5952021-10-12Wishart 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12704
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 ]