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Showing metabocard for 4-(4-Nitrobenzyl)pyridine (HMDB0246294)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:19:25 UTC
Update Date2021-09-26 22:55:17 UTC
HMDB IDHMDB0246294
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-(4-Nitrobenzyl)pyridine
Description4-(4-Nitrobenzyl)pyridine 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 a significant number of articles have been published on 4-(4-Nitrobenzyl)pyridine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-(4-nitrobenzyl)pyridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-(4-Nitrobenzyl)pyridine 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 HMDB0246294 (4-(4-Nitrobenzyl)pyridine)


  Mrv0541 05031421542D          

 16 17  0  0  0  0            999 V2000
   -1.4289   -0.0000    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
   -1.4289    0.8250    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
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    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 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
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    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  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  2  0  0  0  0
M  END
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3D MOL for HMDB0246294 (4-(4-Nitrobenzyl)pyridine)

HMDB0246294
     RDKit          3D
4-(4-Nitrobenzyl)pyridine
 26 27  0  0  0  0  0  0  0  0999 V2000
    4.5753   -0.3974    2.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1565    0.4273    1.5702 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.8638    1.5806    1.3845 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.9548    0.1252    0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.0234   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3067    0.7622   -0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377   -0.4092   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955   -0.6990   -1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195   -0.2144   -0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042   -1.0176    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6439   -0.5249    0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076    0.7191    0.5888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4230    1.4955   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2801    1.0555   -0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197   -1.2990    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   -1.0661    1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9879    1.9710   -0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597    1.5084   -1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576   -0.2557   -2.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335   -1.8049   -1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787   -2.0097    0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309   -1.1054    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7938    2.4954   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7187    1.6558   -1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6153   -2.2496    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663   -1.7665    1.8144 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  2  0
 16  4  1  0
 14  9  1  0
  5 17  1  0
  6 18  1  0
  8 19  1  0
  8 20  1  0
 10 21  1  0
 11 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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3D SDF for HMDB0246294 (4-(4-Nitrobenzyl)pyridine)


  Mrv0541 05031421542D          

 16 17  0  0  0  0            999 V2000
   -1.4289   -0.0000    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
   -1.4289    0.8250    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
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    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 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
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    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  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246294

> <DATABASE_NAME>
hmdb

> <SMILES>
O=N(=O)C1=CC=C(CC2=CC=NC=C2)C=C1

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

> <INCHI_KEY>
MNHKUCBXXMFQDM-UHFFFAOYSA-N

> <FORMULA>
C12H10N2O2

> <MOLECULAR_WEIGHT>
214.22

> <EXACT_MASS>
214.074227574

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.246622440634102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(4-nitrophenyl)methyl]pyridine

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.787351605333333

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.311239058554555

> <JCHEM_POLAR_SURFACE_AREA>
58.71

> <JCHEM_REFRACTIVITY>
60.963

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(4-nitrophenyl)methyl]pyridine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246294 (4-(4-Nitrobenzyl)pyridine)

HMDB0246294
     RDKit          3D
4-(4-Nitrobenzyl)pyridine
 26 27  0  0  0  0  0  0  0  0999 V2000
    4.5753   -0.3974    2.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1565    0.4273    1.5702 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.8638    1.5806    1.3845 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.9548    0.1252    0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.0234   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3067    0.7622   -0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377   -0.4092   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955   -0.6990   -1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195   -0.2144   -0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042   -1.0176    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6439   -0.5249    0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076    0.7191    0.5888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4230    1.4955   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2801    1.0555   -0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197   -1.2990    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   -1.0661    1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9879    1.9710   -0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597    1.5084   -1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576   -0.2557   -2.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335   -1.8049   -1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787   -2.0097    0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309   -1.1054    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7938    2.4954   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7187    1.6558   -1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6153   -2.2496    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663   -1.7665    1.8144 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  2  0
 16  4  1  0
 14  9  1  0
  5 17  1  0
  6 18  1  0
  8 19  1  0
  8 20  1  0
 10 21  1  0
 11 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 HMDB0246294 (4-(4-Nitrobenzyl)pyridine)

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+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
CONECT    1    3   10                                                       
CONECT    2    4   10                                                       
CONECT    3    1   12                                                       
CONECT    4    2   12                                                       
CONECT    5    7   11                                                       
CONECT    6    8   11                                                       
CONECT    7    5   13                                                       
CONECT    8    6   13                                                       
CONECT    9   10   11                                                       
CONECT   10    1    2    9                                                  
CONECT   11    5    6    9                                                  
CONECT   12    3    4   14                                                  
CONECT   13    7    8                                                       
CONECT   14   12   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 HMDB0246294 (4-(4-Nitrobenzyl)pyridine)

COMPND    HMDB0246294
HETATM    1  O1  UNL     1       4.575  -0.397   2.399  1.00  0.00           O  
HETATM    2  N1  UNL     1       4.156   0.427   1.570  1.00  0.00           N1+
HETATM    3  O2  UNL     1       4.864   1.581   1.384  1.00  0.00           O1-
HETATM    4  C1  UNL     1       2.955   0.125   0.854  1.00  0.00           C  
HETATM    5  C2  UNL     1       2.467   1.023  -0.072  1.00  0.00           C  
HETATM    6  C3  UNL     1       1.307   0.762  -0.783  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.638  -0.409  -0.557  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.596  -0.699  -1.305  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.820  -0.214  -0.640  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.504  -1.018   0.244  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.644  -0.525   0.843  1.00  0.00           C  
HETATM   12  N2  UNL     1      -4.108   0.719   0.589  1.00  0.00           N  
HETATM   13  C9  UNL     1      -3.423   1.496  -0.283  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.280   1.056  -0.909  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.120  -1.299   0.360  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.276  -1.066   1.085  1.00  0.00           C  
HETATM   17  H1  UNL     1       2.988   1.971  -0.270  1.00  0.00           H  
HETATM   18  H2  UNL     1       0.960   1.508  -1.508  1.00  0.00           H  
HETATM   19  H3  UNL     1      -0.558  -0.256  -2.324  1.00  0.00           H  
HETATM   20  H4  UNL     1      -0.733  -1.805  -1.472  1.00  0.00           H  
HETATM   21  H5  UNL     1      -2.179  -2.010   0.479  1.00  0.00           H  
HETATM   22  H6  UNL     1      -4.231  -1.105   1.550  1.00  0.00           H  
HETATM   23  H7  UNL     1      -3.794   2.495  -0.489  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.719   1.656  -1.606  1.00  0.00           H  
HETATM   25  H9  UNL     1       0.615  -2.250   0.572  1.00  0.00           H  
HETATM   26  H10 UNL     1       2.666  -1.767   1.814  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   16
CONECT    5    6   17
CONECT    6    7    7   18
CONECT    7    8   15
CONECT    8    9   19   20
CONECT    9   10   10   14
CONECT   10   11   21
CONECT   11   12   12   22
CONECT   12   13
CONECT   13   14   14   23
CONECT   14   24
CONECT   15   16   16   25
CONECT   16   26
END
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SMILES for HMDB0246294 (4-(4-Nitrobenzyl)pyridine)

O=N(=O)C1=CC=C(CC2=CC=NC=C2)C=C1
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INCHI for HMDB0246294 (4-(4-Nitrobenzyl)pyridine)

InChI=1S/C12H10N2O2/c15-14(16)12-3-1-10(2-4-12)9-11-5-7-13-8-6-11/h1-8H,9H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-(4-Nitrobenzyl)pyridine monoperchlorateHMDB
4-(p-Nitrobenzyl)pyridineHMDB
Chemical FormulaC12H10N2O2
Average Molecular Weight214.22
Monoisotopic Molecular Weight214.074227574
IUPAC Name4-[(4-nitrophenyl)methyl]pyridine
Traditional Name4-[(4-nitrophenyl)methyl]pyridine
CAS Registry NumberNot Available
SMILES
O=N(=O)C1=CC=C(CC2=CC=NC=C2)C=C1
InChI Identifier
InChI=1S/C12H10N2O2/c15-14(16)12-3-1-10(2-4-12)9-11-5-7-13-8-6-11/h1-8H,9H2
InChI KeyMNHKUCBXXMFQDM-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
  • Pyridine
  • Heteroaromatic compound
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP2.74ALOGPS
logP2.79ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)5.31ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area58.71 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity60.96 m³·mol⁻¹ChemAxon
Polarizability21.25 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]+148.97930932474
DeepCCS[M-H]-146.58330932474
DeepCCS[M-2H]-179.90830932474
DeepCCS[M+Na]+154.89130932474
AllCCS[M+H]+146.332859911
AllCCS[M+H-H2O]+142.132859911
AllCCS[M+NH4]+150.332859911
AllCCS[M+Na]+151.432859911
AllCCS[M-H]-147.832859911
AllCCS[M+Na-2H]-147.532859911
AllCCS[M+HCOO]-147.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-(4-Nitrobenzyl)pyridineO=N(=O)C1=CC=C(CC2=CC=NC=C2)C=C13043.0Standard polar33892256
4-(4-Nitrobenzyl)pyridineO=N(=O)C1=CC=C(CC2=CC=NC=C2)C=C12043.5Standard non polar33892256
4-(4-Nitrobenzyl)pyridineO=N(=O)C1=CC=C(CC2=CC=NC=C2)C=C12045.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-(4-Nitrobenzyl)pyridine GC-MS (Non-derivatized) - 70eV, Positivesplash10-02td-1900000000-3d89a23db3822c834d5d2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(4-Nitrobenzyl)pyridine 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 - 4-(4-Nitrobenzyl)pyridine 10V, Positive-QTOFsplash10-014i-0090000000-cb11a870a5d424e5a0102016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(4-Nitrobenzyl)pyridine 20V, Positive-QTOFsplash10-03di-0490000000-900891e9f16af2d38b272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(4-Nitrobenzyl)pyridine 40V, Positive-QTOFsplash10-03ec-3940000000-06d792ac2b0cab1a295d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(4-Nitrobenzyl)pyridine 10V, Negative-QTOFsplash10-03di-0090000000-a42dca1de7e4b8ca94c02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(4-Nitrobenzyl)pyridine 20V, Negative-QTOFsplash10-03di-0090000000-a5aa332e81310ea2576f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(4-Nitrobenzyl)pyridine 40V, Negative-QTOFsplash10-03di-4490000000-51041dbdd0a05d07995e2016-08-03Wishart 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 ID13506
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14129
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 ]