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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:41:33 UTC

Update Date

2021-09-26 22:52:20 UTC

HMDB ID

HMDB0244540

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan

Description

4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan, also known as DBD-H, belongs to the class of organic compounds known as benzoxadiazoles. These are organic compounds containing a benzene fused to an oxadiazole ring (a five-membered ring with two carbon atoms, one nitrogen atom, and one oxygen atom). Based on a literature review very few articles have been published on 4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-(n,n-dimethylsulfamoyl)-7-hydrazino-benzofurazan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan 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

HMDB0244540
     RDKit          3D
4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan
 28 29  0  0  0  0  0  0  0  0999 V2000
    2.9515    0.4289    0.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8165   -0.6868   -0.0454 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1299   -0.9868   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6559   -0.3862   -1.2328 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.1610    0.8183   -2.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103   -1.5281   -2.2390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446   -0.1213   -0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492   -1.0475   -1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546   -0.9190   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6485    0.1590    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0180    0.3088    0.5240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9404   -0.6548    0.1493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957    1.0899    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067    2.2232    1.1669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    2.7592    1.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2385    2.0274    0.5573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635    0.9451    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692    1.3460    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682    0.4000    1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9784    0.4514    1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3513   -0.3863   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763   -0.7070    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2722   -2.0704   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413   -1.8985   -1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0070   -1.6455   -0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2787    1.1387    1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2715   -0.4468   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7410   -0.6108    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17  7  1  0
 17 13  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
M  END

  Mrv1652309102123412D          

 17 18  0  0  0  0            999 V2000
    2.5645    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4539    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1039    2.0625    0.0000 O   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  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  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  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244540

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)S(=O)(=O)C1=CC=C(NN)C2=NON=C12

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N5O3S/c1-13(2)17(14,15)6-4-3-5(10-9)7-8(6)12-16-11-7/h3-4,10H,9H2,1-2H3

> <INCHI_KEY>
VPDDJYGQJSTHTA-UHFFFAOYSA-N

> <FORMULA>
C8H11N5O3S

> <MOLECULAR_WEIGHT>
257.27

> <EXACT_MASS>
257.058260408

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
23.683482646067265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydrazinyl-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
-0.23170598633333336

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.666591428592906

> <JCHEM_PKA_STRONGEST_BASIC>
4.8252626290665175

> <JCHEM_POLAR_SURFACE_AREA>
114.35000000000001

> <JCHEM_REFRACTIVITY>
63.79280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydrazinyl-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244540
     RDKit          3D
4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan
 28 29  0  0  0  0  0  0  0  0999 V2000
    2.9515    0.4289    0.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8165   -0.6868   -0.0454 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1299   -0.9868   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6559   -0.3862   -1.2328 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.1610    0.8183   -2.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103   -1.5281   -2.2390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446   -0.1213   -0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492   -1.0475   -1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546   -0.9190   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6485    0.1590    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0180    0.3088    0.5240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9404   -0.6548    0.1493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957    1.0899    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067    2.2232    1.1669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    2.7592    1.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2385    2.0274    0.5573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635    0.9451    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692    1.3460    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682    0.4000    1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9784    0.4514    1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3513   -0.3863   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763   -0.7070    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2722   -2.0704   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413   -1.8985   -1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0070   -1.6455   -0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2787    1.1387    1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2715   -0.4468   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7410   -0.6108    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17  7  1  0
 17 13  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
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       4.787   6.160   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       6.121   5.390   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       7.454   6.160   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       6.121   3.850   0.000  0.00  0.00           S+0
HETATM    5  O   UNK     0       4.581   3.850   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       7.661   3.850   0.000  0.00  0.00           O+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+0
HETATM   17  N   UNK     0       7.454  -3.080   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4    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                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0244540
HETATM    1  C1  UNL     1       2.952   0.429   0.852  1.00  0.00           C  
HETATM    2  N1  UNL     1       2.817  -0.687  -0.045  1.00  0.00           N  
HETATM    3  C2  UNL     1       4.130  -0.987  -0.574  1.00  0.00           C  
HETATM    4  S1  UNL     1       1.656  -0.386  -1.233  1.00  0.00           S  
HETATM    5  O1  UNL     1       2.161   0.818  -2.039  1.00  0.00           O  
HETATM    6  O2  UNL     1       1.710  -1.528  -2.239  1.00  0.00           O  
HETATM    7  C3  UNL     1       0.045  -0.121  -0.710  1.00  0.00           C  
HETATM    8  C4  UNL     1      -0.949  -1.047  -1.045  1.00  0.00           C  
HETATM    9  C5  UNL     1      -2.255  -0.919  -0.655  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.649   0.159   0.105  1.00  0.00           C  
HETATM   11  N2  UNL     1      -4.018   0.309   0.524  1.00  0.00           N  
HETATM   12  N3  UNL     1      -4.940  -0.655   0.149  1.00  0.00           N  
HETATM   13  C7  UNL     1      -1.696   1.090   0.452  1.00  0.00           C  
HETATM   14  N4  UNL     1      -1.807   2.223   1.167  1.00  0.00           N  
HETATM   15  O3  UNL     1      -0.608   2.759   1.205  1.00  0.00           O  
HETATM   16  N5  UNL     1       0.239   2.027   0.557  1.00  0.00           N  
HETATM   17  C8  UNL     1      -0.364   0.945   0.045  1.00  0.00           C  
HETATM   18  H1  UNL     1       2.869   1.346   0.243  1.00  0.00           H  
HETATM   19  H2  UNL     1       2.168   0.400   1.606  1.00  0.00           H  
HETATM   20  H3  UNL     1       3.978   0.451   1.302  1.00  0.00           H  
HETATM   21  H4  UNL     1       4.351  -0.386  -1.501  1.00  0.00           H  
HETATM   22  H5  UNL     1       4.876  -0.707   0.200  1.00  0.00           H  
HETATM   23  H6  UNL     1       4.272  -2.070  -0.757  1.00  0.00           H  
HETATM   24  H7  UNL     1      -0.641  -1.899  -1.645  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.007  -1.646  -0.924  1.00  0.00           H  
HETATM   26  H9  UNL     1      -4.279   1.139   1.099  1.00  0.00           H  
HETATM   27  H10 UNL     1      -5.271  -0.447  -0.820  1.00  0.00           H  
HETATM   28  H11 UNL     1      -5.741  -0.611   0.829  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    4
CONECT    3   21   22   23
CONECT    4    5    5    6    6
CONECT    4    7
CONECT    7    8    8   17
CONECT    8    9   24
CONECT    9   10   10   25
CONECT   10   11   13
CONECT   11   12   26
CONECT   12   27   28
CONECT   13   14   14   17
CONECT   14   15
CONECT   15   16
CONECT   16   17   17
END

HMDB0244540
     RDKit          3D
4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan
 28 29  0  0  0  0  0  0  0  0999 V2000
    2.9515    0.4289    0.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8165   -0.6868   -0.0454 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1299   -0.9868   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6559   -0.3862   -1.2328 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.1610    0.8183   -2.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103   -1.5281   -2.2390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446   -0.1213   -0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492   -1.0475   -1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546   -0.9190   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6485    0.1590    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0180    0.3088    0.5240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9404   -0.6548    0.1493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957    1.0899    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067    2.2232    1.1669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    2.7592    1.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2385    2.0274    0.5573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635    0.9451    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692    1.3460    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682    0.4000    1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9784    0.4514    1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3513   -0.3863   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763   -0.7070    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2722   -2.0704   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413   -1.8985   -1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0070   -1.6455   -0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2787    1.1387    1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2715   -0.4468   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7410   -0.6108    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17  7  1  0
 17 13  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-(N,N-Dimethylsulphamoyl)-7-hydrazino-benzofurazan	Generator
4-(N,N-Dimethylaminosulfonyl)-7-hydrazino-2,1,3-benzoxadiazole	HMDB
DBD-H	HMDB

Chemical Formula

C₈H₁₁N₅O₃S

Average Molecular Weight

257.27

Monoisotopic Molecular Weight

257.058260408

IUPAC Name

7-hydrazinyl-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide

Traditional Name

7-hydrazinyl-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide

CAS Registry Number

Not Available

SMILES

CN(C)S(=O)(=O)C1=CC=C(NN)C2=NON=C12

InChI Identifier

InChI=1S/C8H11N5O3S/c1-13(2)17(14,15)6-4-3-5(10-9)7-8(6)12-16-11-7/h3-4,10H,9H2,1-2H3

InChI Key

VPDDJYGQJSTHTA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoxadiazoles. These are organic compounds containing a benzene fused to an oxadiazole ring (a five-membered ring with two carbon atoms, one nitrogen atom, and one oxygen atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxadiazoles

Sub Class

Not Available

Direct Parent

Benzoxadiazoles

Alternative Parents

Substituents

Benzoxadiazole
Phenylhydrazine
Organosulfonic acid amide
Benzenoid
Azole
Furazan
Oxadiazole
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Heteroaromatic compound
Azacycle
Organic oxygen compound
Hydrazine derivative
Organopnictogen compound
Organonitrogen compound
Organosulfur compound
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
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)

Source

Exogenous

Exogenous (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	0.4	ALOGPS
logP	-0.23	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	13.67	ChemAxon
pKa (Strongest Basic)	4.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	114.35 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	63.79 m³·mol⁻¹	ChemAxon
Polarizability	23.68 Å³	ChemAxon
Number of Rings	2	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]-	185.306	30932474
DeepCCS	[M+Na]+	160.872	30932474
AllCCS	[M+H]+	156.3	32859911
AllCCS	[M+H-H2O]+	152.7	32859911
AllCCS	[M+NH4]+	159.7	32859911
AllCCS	[M+Na]+	160.7	32859911
AllCCS	[M-H]-	152.6	32859911
AllCCS	[M+Na-2H]-	152.7	32859911
AllCCS	[M+HCOO]-	152.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan	CN(C)S(=O)(=O)C1=CC=C(NN)C2=NON=C12	3448.5	Standard polar	33892256
4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan	CN(C)S(=O)(=O)C1=CC=C(NN)C2=NON=C12	2722.9	Standard non polar	33892256
4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan	CN(C)S(=O)(=O)C1=CC=C(NN)C2=NON=C12	2551.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan,1TMS,isomer #1	CN(C)S(=O)(=O)C1=CC=C(NN[Si](C)(C)C)C2=NON=C12	2640.3	Semi standard non polar	33892256
4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan,1TMS,isomer #1	CN(C)S(=O)(=O)C1=CC=C(NN[Si](C)(C)C)C2=NON=C12	2525.7	Standard non polar	33892256
4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan,1TMS,isomer #1	CN(C)S(=O)(=O)C1=CC=C(NN[Si](C)(C)C)C2=NON=C12	3963.8	Standard polar	33892256
4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan,1TMS,isomer #2	CN(C)S(=O)(=O)C1=CC=C(N(N)[Si](C)(C)C)C2=NON=C12	2541.0	Semi standard non polar	33892256
4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan,1TMS,isomer #2	CN(C)S(=O)(=O)C1=CC=C(N(N)[Si](C)(C)C)C2=NON=C12	2641.5	Standard non polar	33892256
4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan,1TMS,isomer #2	CN(C)S(=O)(=O)C1=CC=C(N(N)[Si](C)(C)C)C2=NON=C12	4091.1	Standard polar	33892256
4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan,2TMS,isomer #1	CN(C)S(=O)(=O)C1=CC=C(N(N[Si](C)(C)C)[Si](C)(C)C)C2=NON=C12	2563.3	Semi standard non polar	33892256
4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan,2TMS,isomer #1	CN(C)S(=O)(=O)C1=CC=C(N(N[Si](C)(C)C)[Si](C)(C)C)C2=NON=C12	2613.8	Standard non polar	33892256
4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan,2TMS,isomer #1	CN(C)S(=O)(=O)C1=CC=C(N(N[Si](C)(C)C)[Si](C)(C)C)C2=NON=C12	3331.5	Standard polar	33892256
4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan,2TMS,isomer #2	CN(C)S(=O)(=O)C1=CC=C(NN([Si](C)(C)C)[Si](C)(C)C)C2=NON=C12	2586.6	Semi standard non polar	33892256
4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan,2TMS,isomer #2	CN(C)S(=O)(=O)C1=CC=C(NN([Si](C)(C)C)[Si](C)(C)C)C2=NON=C12	2666.7	Standard non polar	33892256
4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan,2TMS,isomer #2	CN(C)S(=O)(=O)C1=CC=C(NN([Si](C)(C)C)[Si](C)(C)C)C2=NON=C12	3681.3	Standard polar	33892256
4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan,3TMS,isomer #1	CN(C)S(=O)(=O)C1=CC=C(N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=NON=C12	2560.0	Semi standard non polar	33892256
4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan,3TMS,isomer #1	CN(C)S(=O)(=O)C1=CC=C(N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=NON=C12	2746.3	Standard non polar	33892256
4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan,3TMS,isomer #1	CN(C)S(=O)(=O)C1=CC=C(N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2=NON=C12	3129.7	Standard polar	33892256
4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan,1TBDMS,isomer #1	CN(C)S(=O)(=O)C1=CC=C(NN[Si](C)(C)C(C)(C)C)C2=NON=C12	2878.4	Semi standard non polar	33892256
4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan,1TBDMS,isomer #1	CN(C)S(=O)(=O)C1=CC=C(NN[Si](C)(C)C(C)(C)C)C2=NON=C12	2777.1	Standard non polar	33892256
4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan,1TBDMS,isomer #1	CN(C)S(=O)(=O)C1=CC=C(NN[Si](C)(C)C(C)(C)C)C2=NON=C12	3945.4	Standard polar	33892256
4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan,1TBDMS,isomer #2	CN(C)S(=O)(=O)C1=CC=C(N(N)[Si](C)(C)C(C)(C)C)C2=NON=C12	2813.2	Semi standard non polar	33892256
4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan,1TBDMS,isomer #2	CN(C)S(=O)(=O)C1=CC=C(N(N)[Si](C)(C)C(C)(C)C)C2=NON=C12	2835.5	Standard non polar	33892256
4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan,1TBDMS,isomer #2	CN(C)S(=O)(=O)C1=CC=C(N(N)[Si](C)(C)C(C)(C)C)C2=NON=C12	4063.5	Standard polar	33892256
4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan,2TBDMS,isomer #1	CN(C)S(=O)(=O)C1=CC=C(N(N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=NON=C12	3049.6	Semi standard non polar	33892256
4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan,2TBDMS,isomer #1	CN(C)S(=O)(=O)C1=CC=C(N(N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=NON=C12	3093.1	Standard non polar	33892256
4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan,2TBDMS,isomer #1	CN(C)S(=O)(=O)C1=CC=C(N(N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=NON=C12	3375.8	Standard polar	33892256
4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan,2TBDMS,isomer #2	CN(C)S(=O)(=O)C1=CC=C(NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=NON=C12	3080.2	Semi standard non polar	33892256
4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan,2TBDMS,isomer #2	CN(C)S(=O)(=O)C1=CC=C(NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=NON=C12	3119.8	Standard non polar	33892256
4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan,2TBDMS,isomer #2	CN(C)S(=O)(=O)C1=CC=C(NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=NON=C12	3680.2	Standard polar	33892256
4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan,3TBDMS,isomer #1	CN(C)S(=O)(=O)C1=CC=C(N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=NON=C12	3207.1	Semi standard non polar	33892256
4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan,3TBDMS,isomer #1	CN(C)S(=O)(=O)C1=CC=C(N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=NON=C12	3480.0	Standard non polar	33892256
4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan,3TBDMS,isomer #1	CN(C)S(=O)(=O)C1=CC=C(N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=NON=C12	3282.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-8980000000-bd6df3e278ca24bafa2b	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan 10V, Positive-QTOF	splash10-0a4i-0090000000-7ece549dc02e691386e7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan 20V, Positive-QTOF	splash10-052f-0190000000-d2839fcebba7e4c25daf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan 40V, Positive-QTOF	splash10-066s-2910000000-4db9e8176c20f0caaf22	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan 10V, Negative-QTOF	splash10-0a4i-0090000000-4eed26ef79a82fad0145	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan 20V, Negative-QTOF	splash10-0a4i-7970000000-9c2db12474268cf15864	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan 40V, Negative-QTOF	splash10-03di-9420000000-8ea77075be45faf94dc4	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

116132

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131382

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-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan (HMDB0244540)

MOL for HMDB0244540 (4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan)

3D MOL for HMDB0244540 (4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan)

3D SDF for HMDB0244540 (4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan)

3D-SDF for HMDB0244540 (4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan)

PDB for HMDB0244540 (4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan)

3D PDB for HMDB0244540 (4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan)

SMILES for HMDB0244540 (4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan)

INCHI for HMDB0244540 (4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan)

Structure for HMDB0244540 (4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan)

3D Structure for HMDB0244540 (4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra