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Showing metabocard for 2-(4-Nitrobenzylidene)malononitrile (HMDB0245723)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:46:40 UTC
Update Date2021-09-26 22:54:20 UTC
HMDB IDHMDB0245723
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-(4-Nitrobenzylidene)malononitrile
Description2-(4-Nitrobenzylidene)malononitrile belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. Based on a literature review very few articles have been published on 2-(4-Nitrobenzylidene)malononitrile. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(4-nitrobenzylidene)malononitrile is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(4-Nitrobenzylidene)malononitrile 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 HMDB0245723 (2-(4-Nitrobenzylidene)malononitrile)


  Mrv1652309112100462D          

 15 15  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
    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  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  3  0  0  0  0
  8 11  1  0  0  0  0
 11 12  3  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  CHG  2  13   1  15  -1
M  END
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3D MOL for HMDB0245723 (2-(4-Nitrobenzylidene)malononitrile)

HMDB0245723
     RDKit          3D
2-(4-Nitrobenzylidene)malononitrile
 20 20  0  0  0  0  0  0  0  0999 V2000
   -5.2484   -0.9554    0.2921 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1803   -0.5231    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466    0.0037    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7054    1.4286    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6038    2.5926    0.3037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8483   -0.8282    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378   -0.4925    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023    0.5851   -0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370    0.8871   -0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991    0.1502   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    0.5109   -0.1288 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.5542   -0.1408    0.4626 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331    1.6061   -0.8786 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.8538   -0.9315    0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5030   -1.2590    0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530   -1.9124    0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7359    1.1684   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174    1.7639   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5839   -1.5439    1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049   -2.1098    1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  3  0
  3  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  2  0
 15  7  1  0
  6 16  1  0
  8 17  1  0
  9 18  1  0
 14 19  1  0
 15 20  1  0
M  CHG  2  11   1  13  -1
M  END
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3D SDF for HMDB0245723 (2-(4-Nitrobenzylidene)malononitrile)


  Mrv1652309112100462D          

 15 15  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
    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  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  3  0  0  0  0
  8 11  1  0  0  0  0
 11 12  3  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  CHG  2  13   1  15  -1
M  END
> <DATABASE_ID>
HMDB0245723

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-][N+](=O)C1=CC=C(C=C(C#N)C#N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H5N3O2/c11-6-9(7-12)5-8-1-3-10(4-2-8)13(14)15/h1-5H

> <INCHI_KEY>
BDTIGNGBIBFXSE-UHFFFAOYSA-N

> <FORMULA>
C10H5N3O2

> <MOLECULAR_WEIGHT>
199.169

> <EXACT_MASS>
199.038176413

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
18.581538724585187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4-nitrophenyl)methylidene]propanedinitrile

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.1125446043333334

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.852709965975375

> <JCHEM_POLAR_SURFACE_AREA>
90.72

> <JCHEM_REFRACTIVITY>
53.413300000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4-nitrophenyl)methylidene]propanedinitrile

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245723 (2-(4-Nitrobenzylidene)malononitrile)

HMDB0245723
     RDKit          3D
2-(4-Nitrobenzylidene)malononitrile
 20 20  0  0  0  0  0  0  0  0999 V2000
   -5.2484   -0.9554    0.2921 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1803   -0.5231    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466    0.0037    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7054    1.4286    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6038    2.5926    0.3037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8483   -0.8282    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378   -0.4925    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023    0.5851   -0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370    0.8871   -0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991    0.1502   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    0.5109   -0.1288 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.5542   -0.1408    0.4626 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331    1.6061   -0.8786 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.8538   -0.9315    0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5030   -1.2590    0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530   -1.9124    0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7359    1.1684   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174    1.7639   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5839   -1.5439    1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049   -2.1098    1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  3  0
  3  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  2  0
 15  7  1  0
  6 16  1  0
  8 17  1  0
  9 18  1  0
 14 19  1  0
 15 20  1  0
M  CHG  2  11   1  13  -1
M  END
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PDB for HMDB0245723 (2-(4-Nitrobenzylidene)malononitrile)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-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       1.334  -0.770   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.667   7.700   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       5.335   3.080   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+1
HETATM   14  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O-1
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11                                                            
CONECT   13    3   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for HMDB0245723 (2-(4-Nitrobenzylidene)malononitrile)

COMPND    HMDB0245723
HETATM    1  N1  UNL     1      -5.248  -0.955   0.292  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.180  -0.523   0.254  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.847   0.004   0.201  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.705   1.429   0.248  1.00  0.00           C  
HETATM    5  N2  UNL     1      -2.604   2.593   0.304  1.00  0.00           N  
HETATM    6  C4  UNL     1      -1.848  -0.828   0.120  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.438  -0.493   0.056  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.002   0.585  -0.669  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.337   0.887  -0.711  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.299   0.150  -0.049  1.00  0.00           C  
HETATM   11  N3  UNL     1       3.675   0.511  -0.129  1.00  0.00           N1+
HETATM   12  O1  UNL     1       4.554  -0.141   0.463  1.00  0.00           O  
HETATM   13  O2  UNL     1       4.033   1.606  -0.879  1.00  0.00           O1-
HETATM   14  C9  UNL     1       1.854  -0.932   0.677  1.00  0.00           C  
HETATM   15  C10 UNL     1       0.503  -1.259   0.736  1.00  0.00           C  
HETATM   16  H1  UNL     1      -2.053  -1.912   0.095  1.00  0.00           H  
HETATM   17  H2  UNL     1      -0.736   1.168  -1.192  1.00  0.00           H  
HETATM   18  H3  UNL     1       1.617   1.764  -1.313  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.584  -1.544   1.217  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.205  -2.110   1.314  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    6    6
CONECT    4    5    5    5
CONECT    6    7   16
CONECT    7    8    8   15
CONECT    8    9   17
CONECT    9   10   10   18
CONECT   10   11   14
CONECT   11   12   12   13
CONECT   14   15   15   19
CONECT   15   20
END
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SMILES for HMDB0245723 (2-(4-Nitrobenzylidene)malononitrile)

[O-][N+](=O)C1=CC=C(C=C(C#N)C#N)C=C1
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INCHI for HMDB0245723 (2-(4-Nitrobenzylidene)malononitrile)

InChI=1S/C10H5N3O2/c11-6-9(7-12)5-8-1-3-10(4-2-8)13(14)15/h1-5H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Nitrobenzylidene malononitrileHMDB
Chemical FormulaC10H5N3O2
Average Molecular Weight199.169
Monoisotopic Molecular Weight199.038176413
IUPAC Name2-[(4-nitrophenyl)methylidene]propanedinitrile
Traditional Name2-[(4-nitrophenyl)methylidene]propanedinitrile
CAS Registry NumberNot Available
SMILES
[O-][N+](=O)C1=CC=C(C=C(C#N)C#N)C=C1
InChI Identifier
InChI=1S/C10H5N3O2/c11-6-9(7-12)5-8-1-3-10(4-2-8)13(14)15/h1-5H
InChI KeyBDTIGNGBIBFXSE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNitrobenzenes
Direct ParentNitrobenzenes
Alternative Parents
Substituents
  • Nitrobenzene
  • Nitroaromatic compound
  • C-nitro compound
  • Organic nitro compound
  • Carbonitrile
  • Nitrile
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
PropertyValueSource
logP2.2ALOGPS
logP2.11ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-9.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area90.72 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity53.41 m³·mol⁻¹ChemAxon
Polarizability18.58 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]+145.52130932474
DeepCCS[M-H]-143.27830932474
DeepCCS[M-2H]-176.8730932474
DeepCCS[M+Na]+151.43430932474
AllCCS[M+H]+139.732859911
AllCCS[M+H-H2O]+135.632859911
AllCCS[M+NH4]+143.532859911
AllCCS[M+Na]+144.632859911
AllCCS[M-H]-138.932859911
AllCCS[M+Na-2H]-138.932859911
AllCCS[M+HCOO]-139.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(4-Nitrobenzylidene)malononitrile[O-][N+](=O)C1=CC=C(C=C(C#N)C#N)C=C13079.8Standard polar33892256
2-(4-Nitrobenzylidene)malononitrile[O-][N+](=O)C1=CC=C(C=C(C#N)C#N)C=C11793.0Standard non polar33892256
2-(4-Nitrobenzylidene)malononitrile[O-][N+](=O)C1=CC=C(C=C(C#N)C#N)C=C11894.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-(4-Nitrobenzylidene)malononitrile GC-MS (Non-derivatized) - 70eV, Positivesplash10-0w31-1900000000-b149df4a799d90555c642021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(4-Nitrobenzylidene)malononitrile GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 ID1961
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2041
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 ]