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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:43:17 UTC

Update Date

2021-09-26 22:52:23 UTC

HMDB ID

HMDB0244572

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Nitro-7-piperazinobenzofurazan

Description

4-nitro-7-(piperazin-1-yl)-2,1,3-benzoxadiazole belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group. Based on a literature review very few articles have been published on 4-nitro-7-(piperazin-1-yl)-2,1,3-benzoxadiazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-nitro-7-piperazinobenzofurazan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Nitro-7-piperazinobenzofurazan 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0244572
     RDKit          3D
4-Nitro-7-piperazinobenzofurazan
 29 31  0  0  0  0  0  0  0  0999 V2000
   -5.3466    1.0107   -0.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7047   -0.0192    0.0150 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.3069   -1.2307    0.2903 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.2785    0.0339    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5934    0.9580   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957    0.9863   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006    0.0925    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944    0.0572    0.1647 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628   -1.1009   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146   -0.8976   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    0.4152   -0.4861 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699    1.4838   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    1.2199    0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143   -0.8287    0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257   -1.8071    1.6918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763   -2.3860    2.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587   -1.8585    1.6538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5830   -0.8668    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0972    1.6673   -1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221    1.6912   -1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357   -1.8866    0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370   -1.5332   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390   -1.3230    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -1.5338   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949    0.4912   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183    1.6301   -1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897    2.4370   -0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556    2.1003    0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1701    0.9973    1.5542 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18  4  1  0
 13  8  1  0
 18 14  1  0
  5 19  1  0
  6 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
M  CHG  2   2   1   3  -1
M  END


  Mrv1652309102123432D          

 18 20  0  0  0  0            999 V2000
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  7 15  1  0  0  0  0
 11 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  CHG  2  16   1  18  -1
M  END
> <DATABASE_ID>
HMDB0244572

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-][N+](=O)C1=CC=C(N2CCNCC2)C2=NON=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H11N5O3/c16-15(17)8-2-1-7(9-10(8)13-18-12-9)14-5-3-11-4-6-14/h1-2,11H,3-6H2

> <INCHI_KEY>
MVLWYDGJBGPXOL-UHFFFAOYSA-N

> <FORMULA>
C10H11N5O3

> <MOLECULAR_WEIGHT>
249.23

> <EXACT_MASS>
249.086189234

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.51451458471955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-nitro-7-(piperazin-1-yl)-2,1,3-benzoxadiazole

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
0.8353681926666667

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.727274381796816

> <JCHEM_POLAR_SURFACE_AREA>
97.33

> <JCHEM_REFRACTIVITY>
63.63930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-nitro-7-(piperazin-1-yl)-2,1,3-benzoxadiazole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244572
     RDKit          3D
4-Nitro-7-piperazinobenzofurazan
 29 31  0  0  0  0  0  0  0  0999 V2000
   -5.3466    1.0107   -0.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7047   -0.0192    0.0150 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.3069   -1.2307    0.2903 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.2785    0.0339    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5934    0.9580   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957    0.9863   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006    0.0925    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944    0.0572    0.1647 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628   -1.1009   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146   -0.8976   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    0.4152   -0.4861 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699    1.4838   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    1.2199    0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143   -0.8287    0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257   -1.8071    1.6918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763   -2.3860    2.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587   -1.8585    1.6538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5830   -0.8668    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0972    1.6673   -1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221    1.6912   -1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357   -1.8866    0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370   -1.5332   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390   -1.3230    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -1.5338   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949    0.4912   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183    1.6301   -1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897    2.4370   -0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556    2.1003    0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1701    0.9973    1.5542 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18  4  1  0
 13  8  1  0
 18 14  1  0
  5 19  1  0
  6 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
M  CHG  2   2   1   3  -1
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       7.454   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.454   4.620   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       6.121   3.850   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       4.787   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.787   6.160   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.121   6.930   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       3.322  -0.476   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       2.417   0.770   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       3.322   2.016   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       6.121  -2.310   0.000  0.00  0.00           N+1
HETATM   17  O   UNK     0       7.454  -3.080   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.787  -3.080   0.000  0.00  0.00           O-1
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    3    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    7   11                                                  
CONECT   16   10   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0244572
HETATM    1  O1  UNL     1      -5.347   1.011  -0.237  1.00  0.00           O  
HETATM    2  N1  UNL     1      -4.705  -0.019   0.015  1.00  0.00           N1+
HETATM    3  O2  UNL     1      -5.307  -1.231   0.290  1.00  0.00           O1-
HETATM    4  C1  UNL     1      -3.278   0.034   0.024  1.00  0.00           C  
HETATM    5  C2  UNL     1      -2.593   0.958  -0.739  1.00  0.00           C  
HETATM    6  C3  UNL     1      -1.196   0.986  -0.710  1.00  0.00           C  
HETATM    7  C4  UNL     1      -0.501   0.093   0.081  1.00  0.00           C  
HETATM    8  N2  UNL     1       0.894   0.057   0.165  1.00  0.00           N  
HETATM    9  C5  UNL     1       1.663  -1.101  -0.193  1.00  0.00           C  
HETATM   10  C6  UNL     1       3.115  -0.898  -0.296  1.00  0.00           C  
HETATM   11  N3  UNL     1       3.599   0.415  -0.486  1.00  0.00           N  
HETATM   12  C7  UNL     1       2.670   1.484  -0.443  1.00  0.00           C  
HETATM   13  C8  UNL     1       1.623   1.220   0.627  1.00  0.00           C  
HETATM   14  C9  UNL     1      -1.214  -0.829   0.841  1.00  0.00           C  
HETATM   15  N4  UNL     1      -0.826  -1.807   1.692  1.00  0.00           N  
HETATM   16  O3  UNL     1      -1.876  -2.386   2.146  1.00  0.00           O  
HETATM   17  N5  UNL     1      -2.959  -1.858   1.654  1.00  0.00           N  
HETATM   18  C10 UNL     1      -2.583  -0.867   0.821  1.00  0.00           C  
HETATM   19  H1  UNL     1      -3.097   1.667  -1.365  1.00  0.00           H  
HETATM   20  H2  UNL     1      -0.622   1.691  -1.290  1.00  0.00           H  
HETATM   21  H3  UNL     1       1.436  -1.887   0.588  1.00  0.00           H  
HETATM   22  H4  UNL     1       1.237  -1.533  -1.146  1.00  0.00           H  
HETATM   23  H5  UNL     1       3.639  -1.323   0.606  1.00  0.00           H  
HETATM   24  H6  UNL     1       3.500  -1.534  -1.149  1.00  0.00           H  
HETATM   25  H7  UNL     1       4.295   0.491  -1.232  1.00  0.00           H  
HETATM   26  H8  UNL     1       2.118   1.630  -1.395  1.00  0.00           H  
HETATM   27  H9  UNL     1       3.190   2.437  -0.222  1.00  0.00           H  
HETATM   28  H10 UNL     1       0.956   2.100   0.763  1.00  0.00           H  
HETATM   29  H11 UNL     1       2.170   0.997   1.554  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   18
CONECT    5    6   19
CONECT    6    7    7   20
CONECT    7    8   14
CONECT    8    9   13
CONECT    9   10   21   22
CONECT   10   11   23   24
CONECT   11   12   25
CONECT   12   13   26   27
CONECT   13   28   29
CONECT   14   15   15   18
CONECT   15   16
CONECT   16   17
CONECT   17   18   18
END

HMDB0244572
     RDKit          3D
4-Nitro-7-piperazinobenzofurazan
 29 31  0  0  0  0  0  0  0  0999 V2000
   -5.3466    1.0107   -0.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7047   -0.0192    0.0150 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.3069   -1.2307    0.2903 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.2785    0.0339    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5934    0.9580   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957    0.9863   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006    0.0925    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944    0.0572    0.1647 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628   -1.1009   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146   -0.8976   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    0.4152   -0.4861 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699    1.4838   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    1.2199    0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143   -0.8287    0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257   -1.8071    1.6918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763   -2.3860    2.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587   -1.8585    1.6538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5830   -0.8668    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0972    1.6673   -1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221    1.6912   -1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357   -1.8866    0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370   -1.5332   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390   -1.3230    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -1.5338   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949    0.4912   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183    1.6301   -1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897    2.4370   -0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556    2.1003    0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1701    0.9973    1.5542 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18  4  1  0
 13  8  1  0
 18 14  1  0
  5 19  1  0
  6 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
M  CHG  2   2   1   3  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
NBD-PZ	MeSH
4-Nitro-7-piperazino-2,1,3-benzoxadiazole	MeSH

Chemical Formula

C₁₀H₁₁N₅O₃

Average Molecular Weight

249.23

Monoisotopic Molecular Weight

249.086189234

IUPAC Name

4-nitro-7-(piperazin-1-yl)-2,1,3-benzoxadiazole

Traditional Name

4-nitro-7-(piperazin-1-yl)-2,1,3-benzoxadiazole

CAS Registry Number

Not Available

SMILES

[O-][N+](=O)C1=CC=C(N2CCNCC2)C2=NON=C12

InChI Identifier

InChI=1S/C10H11N5O3/c16-15(17)8-2-1-7(9-10(8)13-18-12-9)14-5-3-11-4-6-14/h1-2,11H,3-6H2

InChI Key

MVLWYDGJBGPXOL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

N-arylpiperazines

Alternative Parents

Substituents

N-arylpiperazine
Benzoxadiazole
Nitroaromatic compound
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Benzenoid
Azole
Furazan
Heteroaromatic compound
Oxadiazole
C-nitro compound
Organic nitro compound
Tertiary amine
Secondary aliphatic amine
Organic oxoazanium
Oxacycle
Secondary amine
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Amine
Organic salt
Organic oxide
Hydrocarbon derivative
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.14	ALOGPS
logP	0.84	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	8.73	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	97.33 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	63.64 m³·mol⁻¹	ChemAxon
Polarizability	23.51 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	179.912	30932474
DeepCCS	[M+Na]+	154.723	30932474
AllCCS	[M+H]+	154.4	32859911
AllCCS	[M+H-H2O]+	150.6	32859911
AllCCS	[M+NH4]+	158.0	32859911
AllCCS	[M+Na]+	159.0	32859911
AllCCS	[M-H]-	155.7	32859911
AllCCS	[M+Na-2H]-	155.2	32859911
AllCCS	[M+HCOO]-	154.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Nitro-7-piperazinobenzofurazan	[O-][N+](=O)C1=CC=C(N2CCNCC2)C2=NON=C12	3020.5	Standard polar	33892256
4-Nitro-7-piperazinobenzofurazan	[O-][N+](=O)C1=CC=C(N2CCNCC2)C2=NON=C12	2351.0	Standard non polar	33892256
4-Nitro-7-piperazinobenzofurazan	[O-][N+](=O)C1=CC=C(N2CCNCC2)C2=NON=C12	2721.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Nitro-7-piperazinobenzofurazan,1TMS,isomer #1	C[Si](C)(C)N1CCN(C2=CC=C([N+](=O)[O-])C3=NON=C23)CC1	2611.7	Semi standard non polar	33892256
4-Nitro-7-piperazinobenzofurazan,1TMS,isomer #1	C[Si](C)(C)N1CCN(C2=CC=C([N+](=O)[O-])C3=NON=C23)CC1	2573.6	Standard non polar	33892256
4-Nitro-7-piperazinobenzofurazan,1TMS,isomer #1	C[Si](C)(C)N1CCN(C2=CC=C([N+](=O)[O-])C3=NON=C23)CC1	3513.0	Standard polar	33892256
4-Nitro-7-piperazinobenzofurazan,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN(C2=CC=C([N+](=O)[O-])C3=NON=C23)CC1	2882.0	Semi standard non polar	33892256
4-Nitro-7-piperazinobenzofurazan,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN(C2=CC=C([N+](=O)[O-])C3=NON=C23)CC1	2795.6	Standard non polar	33892256
4-Nitro-7-piperazinobenzofurazan,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN(C2=CC=C([N+](=O)[O-])C3=NON=C23)CC1	3680.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Nitro-7-piperazinobenzofurazan GC-MS (Non-derivatized) - 70eV, Positive	splash10-0159-3390000000-f944c8013ccc9b6e8578	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Nitro-7-piperazinobenzofurazan GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8762060

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for 4-Nitro-7-piperazinobenzofurazan (HMDB0244572)

MOL for HMDB0244572 (4-Nitro-7-piperazinobenzofurazan)

3D MOL for HMDB0244572 (4-Nitro-7-piperazinobenzofurazan)

3D SDF for HMDB0244572 (4-Nitro-7-piperazinobenzofurazan)

3D-SDF for HMDB0244572 (4-Nitro-7-piperazinobenzofurazan)

PDB for HMDB0244572 (4-Nitro-7-piperazinobenzofurazan)

3D PDB for HMDB0244572 (4-Nitro-7-piperazinobenzofurazan)

SMILES for HMDB0244572 (4-Nitro-7-piperazinobenzofurazan)

INCHI for HMDB0244572 (4-Nitro-7-piperazinobenzofurazan)

Structure for HMDB0244572 (4-Nitro-7-piperazinobenzofurazan)

3D Structure for HMDB0244572 (4-Nitro-7-piperazinobenzofurazan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra