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Showing metabocard for 7-Nitro-2,3-Dioxo-2,3-Dihydroquinoxaline-6-Carbonitrile (HMDB0250068)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:02:29 UTC
Update Date2021-09-26 23:01:17 UTC
HMDB IDHMDB0250068
Secondary Accession NumbersNone
Metabolite Identification
Common Name7-Nitro-2,3-Dioxo-2,3-Dihydroquinoxaline-6-Carbonitrile
DescriptionBased on a literature review very few articles have been published on 7-nitro-2,3-dioxo-2,3-dihydroquinoxaline-6-carbonitrile. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-nitro-2,3-dioxo-2,3-dihydroquinoxaline-6-carbonitrile is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7-Nitro-2,3-Dioxo-2,3-Dihydroquinoxaline-6-Carbonitrile 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 HMDB0250068 (7-Nitro-2,3-Dioxo-2,3-Dihydroquinoxaline-6-Carbonitrile)


  Mrv0541 05041401582D          

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    0.7145   -0.4125    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   -1.2375    0.0000 C   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    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
  4  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  2  0  0  0  0
  7  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  3  0  0  0  0
 11  5  2  0  0  0  0
 11  8  1  0  0  0  0
 12  6  2  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  2  0  0  0  0
 16 13  2  0  0  0  0
 17 13  2  0  0  0  0
M  END
Download

3D MOL for HMDB0250068 (7-Nitro-2,3-Dioxo-2,3-Dihydroquinoxaline-6-Carbonitrile)

HMDB0250068
     RDKit          3D
7-Nitro-2,3-Dioxo-2,3-Dihydroquinoxaline-6-Carbonitrile
 19 20  0  0  0  0  0  0  0  0999 V2000
   -3.5524    2.5165   -0.2605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6306    1.8205   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4716    0.9663   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102    1.4063   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9194    0.5797   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7953   -0.7189    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.1473    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029   -0.3427    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8974   -0.8130    0.6853 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.7133    0.0026    1.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1703   -2.1428    0.4739 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.7855   -1.5509    0.2357 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0860   -1.0868   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146   -1.8110   -0.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2542    0.2922   -0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3983    0.7201   -0.8704 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    1.0679   -0.6412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943    2.4135   -0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -2.1722    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  6 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
  8  3  1  0
 17  5  2  0
  4 18  1  0
  7 19  1  0
M  CHG  2   9   1  11  -1
M  END
Download

3D SDF for HMDB0250068 (7-Nitro-2,3-Dioxo-2,3-Dihydroquinoxaline-6-Carbonitrile)


  Mrv0541 05041401582D          

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    0.7145   -0.4125    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   -1.2375    0.0000 C   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    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
  4  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  2  0  0  0  0
  7  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  3  0  0  0  0
 11  5  2  0  0  0  0
 11  8  1  0  0  0  0
 12  6  2  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  2  0  0  0  0
 16 13  2  0  0  0  0
 17 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250068

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1N=C2C=C(C#N)C(=CC2=NC1=O)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H2N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H

> <INCHI_KEY>
IAWXTSMHXFRLQR-UHFFFAOYSA-N

> <FORMULA>
C9H2N4O4

> <MOLECULAR_WEIGHT>
230.1366

> <EXACT_MASS>
230.007604572

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
18.819020594894297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-nitro-2,3-dioxo-2,3-dihydroquinoxaline-6-carbonitrile

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
-0.3935997990000003

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.666632994733567

> <JCHEM_POLAR_SURFACE_AREA>
128.46999999999997

> <JCHEM_REFRACTIVITY>
54.37330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-nitro-2,3-dioxoquinoxaline-6-carbonitrile

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0250068 (7-Nitro-2,3-Dioxo-2,3-Dihydroquinoxaline-6-Carbonitrile)

HMDB0250068
     RDKit          3D
7-Nitro-2,3-Dioxo-2,3-Dihydroquinoxaline-6-Carbonitrile
 19 20  0  0  0  0  0  0  0  0999 V2000
   -3.5524    2.5165   -0.2605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6306    1.8205   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4716    0.9663   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102    1.4063   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9194    0.5797   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7953   -0.7189    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.1473    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029   -0.3427    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8974   -0.8130    0.6853 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.7133    0.0026    1.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1703   -2.1428    0.4739 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.7855   -1.5509    0.2357 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0860   -1.0868   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146   -1.8110   -0.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2542    0.2922   -0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3983    0.7201   -0.8704 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    1.0679   -0.6412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943    2.4135   -0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -2.1722    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  6 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
  8  3  1  0
 17  5  2  0
  4 18  1  0
  7 19  1  0
M  CHG  2   9   1  11  -1
M  END
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PDB for HMDB0250068 (7-Nitro-2,3-Dioxo-2,3-Dihydroquinoxaline-6-Carbonitrile)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   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   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   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  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    4    5                                                       
CONECT    2    6    7                                                       
CONECT    3    4   10                                                       
CONECT    4    1    3    7                                                  
CONECT    5    1    6   11                                                  
CONECT    6    2    5   12                                                  
CONECT    7    2    4   13                                                  
CONECT    8    9   11   14                                                  
CONECT    9    8   12   15                                                  
CONECT   10    3                                                            
CONECT   11    5    8                                                       
CONECT   12    6    9                                                       
CONECT   13    7   16   17                                                  
CONECT   14    8                                                            
CONECT   15    9                                                            
CONECT   16   13                                                            
CONECT   17   13                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END
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3D PDB for HMDB0250068 (7-Nitro-2,3-Dioxo-2,3-Dihydroquinoxaline-6-Carbonitrile)

COMPND    HMDB0250068
HETATM    1  N1  UNL     1      -3.552   2.517  -0.261  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.631   1.820  -0.193  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.472   0.966  -0.091  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.210   1.406  -0.415  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.919   0.580  -0.317  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.795  -0.719   0.115  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.489  -1.147   0.440  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.603  -0.343   0.346  1.00  0.00           C  
HETATM    9  N2  UNL     1      -2.897  -0.813   0.685  1.00  0.00           N1+
HETATM   10  O1  UNL     1      -3.713   0.003   1.155  1.00  0.00           O  
HETATM   11  O2  UNL     1      -3.170  -2.143   0.474  1.00  0.00           O1-
HETATM   12  N3  UNL     1       1.785  -1.551   0.236  1.00  0.00           N  
HETATM   13  C8  UNL     1       3.086  -1.087  -0.102  1.00  0.00           C  
HETATM   14  O3  UNL     1       4.115  -1.811  -0.022  1.00  0.00           O  
HETATM   15  C9  UNL     1       3.254   0.292  -0.567  1.00  0.00           C  
HETATM   16  O4  UNL     1       4.398   0.720  -0.870  1.00  0.00           O  
HETATM   17  N4  UNL     1       2.073   1.068  -0.641  1.00  0.00           N  
HETATM   18  H1  UNL     1      -0.094   2.413  -0.753  1.00  0.00           H  
HETATM   19  H2  UNL     1      -0.594  -2.172   0.782  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   18
CONECT    5    6   17   17
CONECT    6    7   12   12
CONECT    7    8    8   19
CONECT    8    9
CONECT    9   10   10   11
CONECT   12   13
CONECT   13   14   14   15
CONECT   15   16   16   17
END
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SMILES for HMDB0250068 (7-Nitro-2,3-Dioxo-2,3-Dihydroquinoxaline-6-Carbonitrile)

O=C1N=C2C=C(C#N)C(=CC2=NC1=O)N(=O)=O
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INCHI for HMDB0250068 (7-Nitro-2,3-Dioxo-2,3-Dihydroquinoxaline-6-Carbonitrile)

InChI=1S/C9H2N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
CNQXChEMBL
Chemical FormulaC9H2N4O4
Average Molecular Weight230.1366
Monoisotopic Molecular Weight230.007604572
IUPAC Name7-nitro-2,3-dioxo-2,3-dihydroquinoxaline-6-carbonitrile
Traditional Name7-nitro-2,3-dioxoquinoxaline-6-carbonitrile
CAS Registry NumberNot Available
SMILES
O=C1N=C2C=C(C#N)C(=CC2=NC1=O)N(=O)=O
InChI Identifier
InChI=1S/C9H2N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H
InChI KeyIAWXTSMHXFRLQR-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
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
logP0.59ALOGPS
logP-0.39ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area128.47 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity54.37 m³·mol⁻¹ChemAxon
Polarizability18.82 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+H]+149.77630932474
DeepCCS[M-H]-147.3830932474
DeepCCS[M-2H]-180.42230932474
DeepCCS[M+Na]+155.830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
7-Nitro-2,3-Dioxo-2,3-Dihydroquinoxaline-6-CarbonitrileO=C1N=C2C=C(C#N)C(=CC2=NC1=O)N(=O)=O3192.0Standard polar33892256
7-Nitro-2,3-Dioxo-2,3-Dihydroquinoxaline-6-CarbonitrileO=C1N=C2C=C(C#N)C(=CC2=NC1=O)N(=O)=O2142.5Standard non polar33892256
7-Nitro-2,3-Dioxo-2,3-Dihydroquinoxaline-6-CarbonitrileO=C1N=C2C=C(C#N)C(=CC2=NC1=O)N(=O)=O2409.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 7-Nitro-2,3-Dioxo-2,3-Dihydroquinoxaline-6-Carbonitrile GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f89-6290000000-8bc9466029ca9203b01c2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Nitro-2,3-Dioxo-2,3-Dihydroquinoxaline-6-Carbonitrile 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 ID10607934
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5353536
PDB IDCNI
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 ]