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Showing metabocard for Dephostatin (HMDB0251017)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:11:51 UTC
Update Date2021-09-26 23:02:47 UTC
HMDB IDHMDB0251017
Secondary Accession NumbersNone
Metabolite Identification
Common NameDephostatin
Descriptiondephostatin belongs to the class of organic compounds known as hydroquinones. Hydroquinones are compounds containing a hydroquinone moiety, which consists of a benzene ring with a hydroxyl groups at positions 1 and 4. Based on a literature review very few articles have been published on dephostatin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dephostatin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dephostatin 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 HMDB0251017 (Dephostatin)


  Mrv1652305152101352D          

 12 12  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
    1.4289    0.8250    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
    0.7145   -0.4125    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  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  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
    0.7145    2.0625    0.0000 O   0  0  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
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  9  1  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
M  END
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3D MOL for HMDB0251017 (Dephostatin)

HMDB0251017
     RDKit          3D
Dephostatin
 20 20  0  0  0  0  0  0  0  0999 V2000
    1.6661   -1.0081   -1.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    0.1537   -1.1399 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345    1.3765   -1.4343 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9216    1.4372   -2.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2081    0.1124   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4356   -1.0530    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4182   -1.0540    1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435   -2.2554    1.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962    0.1007    1.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449    1.2607    1.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1590    1.2743    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750    2.4889    0.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428   -1.7290   -2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679   -1.4918   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534   -0.6837   -2.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263   -1.9487   -0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780   -2.5719    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5706    0.0587    2.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166    2.1982    1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1956    3.3342    0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  6 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
 12 20  1  0
M  END
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3D SDF for HMDB0251017 (Dephostatin)


  Mrv1652305152101352D          

 12 12  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
    1.4289    0.8250    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
    0.7145   -0.4125    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  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  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
    0.7145    2.0625    0.0000 O   0  0  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
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  9  1  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251017

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(N=O)C1=C(O)C=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N2O3/c1-9(8-12)6-4-5(10)2-3-7(6)11/h2-4,10-11H,1H3

> <INCHI_KEY>
HCJOLYFWJWJPTJ-UHFFFAOYSA-N

> <FORMULA>
C7H8N2O3

> <MOLECULAR_WEIGHT>
168.152

> <EXACT_MASS>
168.053492126

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.487756671314997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[methyl(nitroso)amino]benzene-1,4-diol

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
1.0894416276666665

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.841387851275442

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.65280403109233

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7676982627568143

> <JCHEM_POLAR_SURFACE_AREA>
73.13

> <JCHEM_REFRACTIVITY>
43.789899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[methyl(nitroso)amino]benzene-1,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0251017 (Dephostatin)

HMDB0251017
     RDKit          3D
Dephostatin
 20 20  0  0  0  0  0  0  0  0999 V2000
    1.6661   -1.0081   -1.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    0.1537   -1.1399 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345    1.3765   -1.4343 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9216    1.4372   -2.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2081    0.1124   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4356   -1.0530    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4182   -1.0540    1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435   -2.2554    1.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962    0.1007    1.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449    1.2607    1.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1590    1.2743    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750    2.4889    0.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428   -1.7290   -2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679   -1.4918   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534   -0.6837   -2.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263   -1.9487   -0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780   -2.5719    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5706    0.0587    2.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166    2.1982    1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1956    3.3342    0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  6 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
 12 20  1  0
M  END
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PDB for HMDB0251017 (Dephostatin)

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-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       2.667   1.540   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -1.334   3.850   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    3    5                                                       
CONECT    3    2    7                                                       
CONECT    4    5    6                                                       
CONECT    5    2    4   10                                                  
CONECT    6    4    7    9                                                  
CONECT    7    3    6   11                                                  
CONECT    8    9   12                                                       
CONECT    9    1    6    8                                                  
CONECT   10    5                                                            
CONECT   11    7                                                            
CONECT   12    8                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0251017 (Dephostatin)

COMPND    HMDB0251017
HETATM    1  C1  UNL     1       1.666  -1.008  -1.867  1.00  0.00           C  
HETATM    2  N1  UNL     1       1.224   0.154  -1.140  1.00  0.00           N  
HETATM    3  N2  UNL     1       1.835   1.377  -1.434  1.00  0.00           N  
HETATM    4  O1  UNL     1       2.922   1.437  -2.001  1.00  0.00           O  
HETATM    5  C2  UNL     1       0.208   0.112  -0.148  1.00  0.00           C  
HETATM    6  C3  UNL     1      -0.436  -1.053   0.207  1.00  0.00           C  
HETATM    7  C4  UNL     1      -1.418  -1.054   1.177  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.043  -2.255   1.505  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.796   0.101   1.828  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.145   1.261   1.464  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.159   1.274   0.494  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.475   2.489   0.161  1.00  0.00           O  
HETATM   13  H1  UNL     1       0.843  -1.729  -2.086  1.00  0.00           H  
HETATM   14  H2  UNL     1       2.468  -1.492  -1.248  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.153  -0.684  -2.809  1.00  0.00           H  
HETATM   16  H4  UNL     1      -0.126  -1.949  -0.313  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.878  -2.572   1.029  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.571   0.059   2.583  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.417   2.198   1.958  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.196   3.334   0.640  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    5
CONECT    3    4    4
CONECT    5    6    6   11
CONECT    6    7   16
CONECT    7    8    9    9
CONECT    8   17
CONECT    9   10   18
CONECT   10   11   11   19
CONECT   11   12
CONECT   12   20
END
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SMILES for HMDB0251017 (Dephostatin)

CN(N=O)C1=C(O)C=CC(O)=C1
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INCHI for HMDB0251017 (Dephostatin)

InChI=1S/C7H8N2O3/c1-9(8-12)6-4-5(10)2-3-7(6)11/h2-4,10-11H,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC7H8N2O3
Average Molecular Weight168.152
Monoisotopic Molecular Weight168.053492126
IUPAC Name2-[methyl(nitroso)amino]benzene-1,4-diol
Traditional Name2-[methyl(nitroso)amino]benzene-1,4-diol
CAS Registry NumberNot Available
SMILES
CN(N=O)C1=C(O)C=CC(O)=C1
InChI Identifier
InChI=1S/C7H8N2O3/c1-9(8-12)6-4-5(10)2-3-7(6)11/h2-4,10-11H,1H3
InChI KeyHCJOLYFWJWJPTJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroquinones. Hydroquinones are compounds containing a hydroquinone moiety, which consists of a benzene ring with a hydroxyl groups at positions 1 and 4.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassBenzenediols
Direct ParentHydroquinones
Alternative Parents
Substituents
  • Phenylhydrazine
  • Hydroquinone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Organic n-nitroso compound
  • Organic nitroso compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • 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
logP1.34ALOGPS
logP1.09ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)8.65ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area73.13 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity43.79 m³·mol⁻¹ChemAxon
Polarizability15.49 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+133.83630932474
DeepCCS[M-H]-130.98430932474
DeepCCS[M-2H]-167.6830932474
DeepCCS[M+Na]+143.17730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DephostatinCN(N=O)C1=C(O)C=CC(O)=C12419.7Standard polar33892256
DephostatinCN(N=O)C1=C(O)C=CC(O)=C11849.8Standard non polar33892256
DephostatinCN(N=O)C1=C(O)C=CC(O)=C11792.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dephostatin GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kr-0900000000-57539847665fe8b3ad122021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dephostatin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dephostatin GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dephostatin GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dephostatin GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dephostatin GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dephostatin GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dephostatin GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dephostatin 10V, Negative-QTOFsplash10-014i-0900000000-7bcb3040e2947264d8802021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dephostatin 20V, Negative-QTOFsplash10-014r-1900000000-a16c5b2acb3808fe9aa42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dephostatin 40V, Negative-QTOFsplash10-0aou-9200000000-3a21ac3005e01cd7d8a52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dephostatin 10V, Positive-QTOFsplash10-014i-0900000000-dcd07cd352e4f1dfc6372021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dephostatin 20V, Positive-QTOFsplash10-000i-4900000000-a7a5c1b7956dd9265fea2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dephostatin 40V, Positive-QTOFsplash10-001l-9300000000-bdfee92becda18920e0e2021-10-12Wishart 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 IDC00016874
Chemspider ID10781016
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2990
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 ]