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Showing metabocard for 2-Benzyl-3-nitropyridine (HMDB0255644)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 15:25:43 UTC
Update Date2021-09-26 23:10:39 UTC
HMDB IDHMDB0255644
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Benzyl-3-nitropyridine
Description2-Benzyl-3-nitropyridine belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group. Based on a literature review very few articles have been published on 2-Benzyl-3-nitropyridine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-benzyl-3-nitropyridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Benzyl-3-nitropyridine 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 HMDB0255644 (2-Benzyl-3-nitropyridine)


  Mrv1652309112117262D          

 16 17  0  0  0  0            999 V2000
    2.1434   -2.8875    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   -1.6500    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  CHG  2  14   1  16  -1
M  END
Download

3D MOL for HMDB0255644 (2-Benzyl-3-nitropyridine)

HMDB0255644
     RDKit          3D
2-Benzyl-3-nitropyridine
 26 27  0  0  0  0  0  0  0  0999 V2000
   -0.8027   -2.4053   -0.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8532   -1.7956   -0.1390 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.0294   -2.5530   -0.2864 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.9550   -0.3940    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0270    0.2751   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498    1.6153   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4015    2.3682    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919    1.7424    0.8978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1521    0.3909    0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225   -0.1330    1.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583   -0.2467    0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680   -1.4102    0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1351   -1.5080   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215   -0.3917   -0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465    0.7929   -0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7810    0.8689    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6651   -0.3670   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0944    2.0750   -1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625    3.4538    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381   -1.1455    1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908    0.4870    2.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321   -2.3160    1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6763   -2.4364   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5344   -0.4481   -1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583    1.6579   -1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979    1.8230    0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9  4  1  0
 16 11  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
 10 20  1  0
 10 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
 15 25  1  0
 16 26  1  0
M  CHG  2   2   1   3  -1
M  END
Download

3D SDF for HMDB0255644 (2-Benzyl-3-nitropyridine)


  Mrv1652309112117262D          

 16 17  0  0  0  0            999 V2000
    2.1434   -2.8875    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   -1.6500    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  CHG  2  14   1  16  -1
M  END
> <DATABASE_ID>
HMDB0255644

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-][N+](=O)C1=C(CC2=CC=CC=C2)N=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10N2O2/c15-14(16)12-7-4-8-13-11(12)9-10-5-2-1-3-6-10/h1-8H,9H2

> <INCHI_KEY>
FZQZRBQKXXGAMZ-UHFFFAOYSA-N

> <FORMULA>
C12H10N2O2

> <MOLECULAR_WEIGHT>
214.224

> <EXACT_MASS>
214.07422757

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.150349910400397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-benzyl-3-nitropyridine

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.6612675670000003

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.37734903611113857

> <JCHEM_POLAR_SURFACE_AREA>
56.03

> <JCHEM_REFRACTIVITY>
59.535000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-benzyl-3-nitropyridine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0255644 (2-Benzyl-3-nitropyridine)

HMDB0255644
     RDKit          3D
2-Benzyl-3-nitropyridine
 26 27  0  0  0  0  0  0  0  0999 V2000
   -0.8027   -2.4053   -0.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8532   -1.7956   -0.1390 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.0294   -2.5530   -0.2864 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.9550   -0.3940    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0270    0.2751   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498    1.6153   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4015    2.3682    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919    1.7424    0.8978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1521    0.3909    0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225   -0.1330    1.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583   -0.2467    0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680   -1.4102    0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1351   -1.5080   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215   -0.3917   -0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465    0.7929   -0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7810    0.8689    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6651   -0.3670   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0944    2.0750   -1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625    3.4538    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381   -1.1455    1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908    0.4870    2.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321   -2.3160    1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6763   -2.4364   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5344   -0.4481   -1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583    1.6579   -1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979    1.8230    0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9  4  1  0
 16 11  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
 10 20  1  0
 10 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
 15 25  1  0
 16 26  1  0
M  CHG  2   2   1   3  -1
M  END
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PDB for HMDB0255644 (2-Benzyl-3-nitropyridine)

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       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+1
HETATM   15  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O-1
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    9   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
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3D PDB for HMDB0255644 (2-Benzyl-3-nitropyridine)

COMPND    HMDB0255644
HETATM    1  O1  UNL     1      -0.803  -2.405  -0.172  1.00  0.00           O  
HETATM    2  N1  UNL     1      -1.853  -1.796  -0.139  1.00  0.00           N1+
HETATM    3  O2  UNL     1      -3.029  -2.553  -0.286  1.00  0.00           O1-
HETATM    4  C1  UNL     1      -1.955  -0.394   0.026  1.00  0.00           C  
HETATM    5  C2  UNL     1      -3.027   0.275  -0.619  1.00  0.00           C  
HETATM    6  C3  UNL     1      -3.250   1.615  -0.495  1.00  0.00           C  
HETATM    7  C4  UNL     1      -2.402   2.368   0.292  1.00  0.00           C  
HETATM    8  N2  UNL     1      -1.392   1.742   0.898  1.00  0.00           N  
HETATM    9  C5  UNL     1      -1.152   0.391   0.783  1.00  0.00           C  
HETATM   10  C6  UNL     1       0.023  -0.133   1.503  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.258  -0.247   0.713  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.968  -1.410   0.575  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.135  -1.508  -0.175  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.621  -0.392  -0.820  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.946   0.793  -0.711  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.781   0.869   0.044  1.00  0.00           C  
HETATM   17  H1  UNL     1      -3.665  -0.367  -1.230  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.094   2.075  -1.015  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.563   3.454   0.413  1.00  0.00           H  
HETATM   20  H4  UNL     1      -0.238  -1.146   1.948  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.191   0.487   2.440  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.632  -2.316   1.066  1.00  0.00           H  
HETATM   23  H7  UNL     1       3.676  -2.436  -0.270  1.00  0.00           H  
HETATM   24  H8  UNL     1       4.534  -0.448  -1.414  1.00  0.00           H  
HETATM   25  H9  UNL     1       3.358   1.658  -1.242  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.298   1.823   0.091  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5    9
CONECT    5    6   17
CONECT    6    7    7   18
CONECT    7    8   19
CONECT    8    9    9
CONECT    9   10
CONECT   10   11   20   21
CONECT   11   12   12   16
CONECT   12   13   22
CONECT   13   14   14   23
CONECT   14   15   24
CONECT   15   16   16   25
CONECT   16   26
END
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SMILES for HMDB0255644 (2-Benzyl-3-nitropyridine)

[O-][N+](=O)C1=C(CC2=CC=CC=C2)N=CC=C1
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INCHI for HMDB0255644 (2-Benzyl-3-nitropyridine)

InChI=1S/C12H10N2O2/c15-14(16)12-7-4-8-13-11(12)9-10-5-2-1-3-6-10/h1-8H,9H2
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC12H10N2O2
Average Molecular Weight214.224
Monoisotopic Molecular Weight214.07422757
IUPAC Name2-benzyl-3-nitropyridine
Traditional Name2-benzyl-3-nitropyridine
CAS Registry NumberNot Available
SMILES
[O-][N+](=O)C1=C(CC2=CC=CC=C2)N=CC=C1
InChI Identifier
InChI=1S/C12H10N2O2/c15-14(16)12-7-4-8-13-11(12)9-10-5-2-1-3-6-10/h1-8H,9H2
InChI KeyFZQZRBQKXXGAMZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group.
KingdomOrganic compounds
Super ClassOrganic 1,3-dipolar compounds
ClassAllyl-type 1,3-dipolar organic compounds
Sub ClassOrganic nitro compounds
Direct ParentNitroaromatic compounds
Alternative Parents
Substituents
  • Nitroaromatic compound
  • Monocyclic benzene moiety
  • Pyridine
  • Benzenoid
  • Heteroaromatic compound
  • Organic oxoazanium
  • Azacycle
  • Organoheterocyclic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic salt
  • Hydrocarbon derivative
  • Organic oxide
  • Organonitrogen compound
  • Organic cation
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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
logP2.71ALOGPS
logP2.66ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)0.38ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area56.03 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity59.54 m³·mol⁻¹ChemAxon
Polarizability21.15 ųChemAxon
Number of Rings2ChemAxon
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]+146.27530932474
DeepCCS[M-H]-144.08130932474
DeepCCS[M-2H]-177.68830932474
DeepCCS[M+Na]+152.18830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Benzyl-3-nitropyridine[O-][N+](=O)C1=C(CC2=CC=CC=C2)N=CC=C12748.6Standard polar33892256
2-Benzyl-3-nitropyridine[O-][N+](=O)C1=C(CC2=CC=CC=C2)N=CC=C11880.6Standard non polar33892256
2-Benzyl-3-nitropyridine[O-][N+](=O)C1=C(CC2=CC=CC=C2)N=CC=C11837.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Benzyl-3-nitropyridine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kf-4900000000-57cffdee95c1e33eec922021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Benzyl-3-nitropyridine 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 ID13532820
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18354200
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 ]