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Showing metabocard for 2,4-Dinitrobenzenesulfonic acid (HMDB0245459)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:31:33 UTC
Update Date2021-09-26 22:53:56 UTC
HMDB IDHMDB0245459
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,4-Dinitrobenzenesulfonic acid
Description2,4-Dinitrobenzenesulfonic acid, also known as 2,4-dnbsa or DNBA, belongs to the class of organic compounds known as p-nitrobenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a nitro group at the para- position. Based on a literature review a significant number of articles have been published on 2,4-Dinitrobenzenesulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,4-dinitrobenzenesulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,4-Dinitrobenzenesulfonic acid 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 HMDB0245459 (2,4-Dinitrobenzenesulfonic acid)


  Mrv1652309112100312D          

 16 16  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0000    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  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  CHG  4   7   1   9  -1  10   1  12  -1
M  END
Download

3D MOL for HMDB0245459 (2,4-Dinitrobenzenesulfonic acid)

HMDB0245459
     RDKit          3D
2,4-Dinitrobenzenesulfonic acid
 20 20  0  0  0  0  0  0  0  0999 V2000
    4.0650    0.6987    0.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832   -0.2847    0.0495 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.0579   -1.4365   -0.2716 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.9689   -0.2240   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204   -1.3108   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1551   -1.2835   -0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629   -0.1224   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143   -0.1063   -0.2411 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.2737    0.2004    1.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116    0.8078   -1.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129   -1.6692   -0.6998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141    0.9679    0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7920    2.1610    0.5898 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.8454    2.5528    0.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1996    2.9500    1.5614 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.2879    0.9227    0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769   -2.2137   -0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205   -2.1556   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941   -2.2769    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    1.8221    0.6188 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
  8 10  2  0
  8 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  0
 16  4  1  0
  5 17  1  0
  6 18  1  0
 11 19  1  0
 16 20  1  0
M  CHG  4   2   1   3  -1  13   1  15  -1
M  END
Download

3D SDF for HMDB0245459 (2,4-Dinitrobenzenesulfonic acid)


  Mrv1652309112100312D          

 16 16  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0000    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  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  CHG  4   7   1   9  -1  10   1  12  -1
M  END
> <DATABASE_ID>
HMDB0245459

> <DATABASE_NAME>
hmdb

> <SMILES>
OS(=O)(=O)C1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H4N2O7S/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h1-3H,(H,13,14,15)

> <INCHI_KEY>
OVOJUAKDTOOXRF-UHFFFAOYSA-N

> <FORMULA>
C6H4N2O7S

> <MOLECULAR_WEIGHT>
248.17

> <EXACT_MASS>
247.973921651

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
19.017751118846757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-dinitrobenzene-1-sulfonic acid

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
1.034120911333333

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.037451635738158

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.2632318295931375

> <JCHEM_POLAR_SURFACE_AREA>
140.64999999999998

> <JCHEM_REFRACTIVITY>
49.32150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dinitrobenzenesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245459 (2,4-Dinitrobenzenesulfonic acid)

HMDB0245459
     RDKit          3D
2,4-Dinitrobenzenesulfonic acid
 20 20  0  0  0  0  0  0  0  0999 V2000
    4.0650    0.6987    0.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832   -0.2847    0.0495 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.0579   -1.4365   -0.2716 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.9689   -0.2240   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204   -1.3108   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1551   -1.2835   -0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629   -0.1224   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143   -0.1063   -0.2411 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.2737    0.2004    1.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116    0.8078   -1.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129   -1.6692   -0.6998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141    0.9679    0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7920    2.1610    0.5898 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.8454    2.5528    0.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1996    2.9500    1.5614 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.2879    0.9227    0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769   -2.2137   -0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205   -2.1556   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941   -2.2769    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    1.8221    0.6188 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
  8 10  2  0
  8 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  0
 16  4  1  0
  5 17  1  0
  6 18  1  0
 11 19  1  0
 16 20  1  0
M  CHG  4   2   1   3  -1  13   1  15  -1
M  END
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PDB for HMDB0245459 (2,4-Dinitrobenzenesulfonic acid)

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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   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   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+1
HETATM    8  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O-1
HETATM   10  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+1
HETATM   11  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O-1
HETATM   13  S   UNK     0       1.334  -2.310   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0       1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.874  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    3   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END
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3D PDB for HMDB0245459 (2,4-Dinitrobenzenesulfonic acid)

COMPND    HMDB0245459
HETATM    1  O1  UNL     1       4.065   0.699   0.394  1.00  0.00           O  
HETATM    2  N1  UNL     1       3.383  -0.285   0.049  1.00  0.00           N1+
HETATM    3  O2  UNL     1       4.058  -1.436  -0.272  1.00  0.00           O1-
HETATM    4  C1  UNL     1       1.969  -0.224  -0.010  1.00  0.00           C  
HETATM    5  C2  UNL     1       1.220  -1.311  -0.390  1.00  0.00           C  
HETATM    6  C3  UNL     1      -0.155  -1.283  -0.459  1.00  0.00           C  
HETATM    7  C4  UNL     1      -0.863  -0.122  -0.137  1.00  0.00           C  
HETATM    8  S1  UNL     1      -2.614  -0.106  -0.241  1.00  0.00           S  
HETATM    9  O3  UNL     1      -3.274   0.200   1.045  1.00  0.00           O  
HETATM   10  O4  UNL     1      -3.112   0.808  -1.328  1.00  0.00           O  
HETATM   11  O5  UNL     1      -3.113  -1.669  -0.700  1.00  0.00           O  
HETATM   12  C5  UNL     1      -0.114   0.968   0.244  1.00  0.00           C  
HETATM   13  N2  UNL     1      -0.792   2.161   0.590  1.00  0.00           N1+
HETATM   14  O6  UNL     1      -1.845   2.553   0.107  1.00  0.00           O  
HETATM   15  O7  UNL     1      -0.200   2.950   1.561  1.00  0.00           O1-
HETATM   16  C6  UNL     1       1.288   0.923   0.308  1.00  0.00           C  
HETATM   17  H1  UNL     1       1.777  -2.214  -0.640  1.00  0.00           H  
HETATM   18  H2  UNL     1      -0.720  -2.156  -0.762  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.794  -2.277   0.021  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.836   1.822   0.619  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   12
CONECT    8    9    9   10   10
CONECT    8   11
CONECT   11   19
CONECT   12   13   16   16
CONECT   13   14   14   15
CONECT   16   20
END
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SMILES for HMDB0245459 (2,4-Dinitrobenzenesulfonic acid)

OS(=O)(=O)C1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O
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INCHI for HMDB0245459 (2,4-Dinitrobenzenesulfonic acid)

InChI=1S/C6H4N2O7S/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h1-3H,(H,13,14,15)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2,4-Dinitrobenzene sulfonic acidChEBI
2,4-Dinitrobenzene sulphonic acidChEBI
2,4-Dinitrobenzene-1-sulfonic acidChEBI
2,4-Dinitrobenzene-1-sulphonic acidChEBI
2,4-Dinitrobenzenesulphonic acidChEBI
2,4-DNBSAChEBI
Dinitrobenzenesulfonic acidChEBI
DNBAChEBI
DNBSChEBI
DNBSAChEBI
2,4-Dinitrobenzene sulfonateGenerator
2,4-Dinitrobenzene sulphonateGenerator
2,4-Dinitrobenzene-1-sulfonateGenerator
2,4-Dinitrobenzene-1-sulphonateGenerator
2,4-DinitrobenzenesulfonateGenerator
2,4-DinitrobenzenesulphonateGenerator
DinitrobenzenesulfonateGenerator
DinitrobenzenesulphonateGenerator
Dinitrobenzenesulphonic acidGenerator
2,4-Dinitrobenzenesulfonic acid, sodium saltHMDB
Sodium 2,4 dinitrobenzenesulfonateHMDB
Chemical FormulaC6H4N2O7S
Average Molecular Weight248.17
Monoisotopic Molecular Weight247.973921651
IUPAC Name2,4-dinitrobenzene-1-sulfonic acid
Traditional Namedinitrobenzenesulfonic acid
CAS Registry NumberNot Available
SMILES
OS(=O)(=O)C1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O
InChI Identifier
InChI=1S/C6H4N2O7S/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h1-3H,(H,13,14,15)
InChI KeyOVOJUAKDTOOXRF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as p-nitrobenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a nitro group at the para- position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonic acids and derivatives
Direct Parentp-Nitrobenzenesulfonates
Alternative Parents
Substituents
  • P-nitrobenzenesulfonate
  • P-bromobenzenesulfonate
  • Arylsulfonic acid or derivatives
  • Nitrobenzene
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Nitroaromatic compound
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • C-nitro compound
  • Organic nitro compound
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organic oxoazanium
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
logP-0.9ALOGPS
logP1.03ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)-3.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area140.65 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity49.32 m³·mol⁻¹ChemAxon
Polarizability19.02 ųChemAxon
Number of Rings1ChemAxon
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]+147.77630932474
DeepCCS[M-H]-144.51630932474
DeepCCS[M-2H]-179.93430932474
DeepCCS[M+Na]+155.85630932474
AllCCS[M+H]+149.332859911
AllCCS[M+H-H2O]+145.532859911
AllCCS[M+NH4]+152.832859911
AllCCS[M+Na]+153.832859911
AllCCS[M-H]-139.032859911
AllCCS[M+Na-2H]-139.032859911
AllCCS[M+HCOO]-139.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4-Dinitrobenzenesulfonic acidOS(=O)(=O)C1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O3645.7Standard polar33892256
2,4-Dinitrobenzenesulfonic acidOS(=O)(=O)C1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O1634.4Standard non polar33892256
2,4-Dinitrobenzenesulfonic acidOS(=O)(=O)C1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O2073.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,4-Dinitrobenzenesulfonic acid,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]2073.7Semi standard non polar33892256
2,4-Dinitrobenzenesulfonic acid,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]2175.5Standard non polar33892256
2,4-Dinitrobenzenesulfonic acid,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]3002.9Standard polar33892256
2,4-Dinitrobenzenesulfonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]2373.6Semi standard non polar33892256
2,4-Dinitrobenzenesulfonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]2434.8Standard non polar33892256
2,4-Dinitrobenzenesulfonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]3043.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dinitrobenzenesulfonic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fdk-9630000000-ff4b11f74ce26a7881d22021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dinitrobenzenesulfonic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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 ID6693
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6959
PDB IDNot Available
ChEBI ID53070
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1547561
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 ]