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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:21:12 UTC

Update Date

2021-09-26 22:53:37 UTC

HMDB ID

HMDB0245264

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-(Dipropylsulfamoyl)-2-nitrobenzoic acid

Description

4-(Dipropylsulfamoyl)-2-nitrobenzoic acid belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. Nitrobenzoic acids and derivatives are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms. Based on a literature review very few articles have been published on 4-(Dipropylsulfamoyl)-2-nitrobenzoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-(dipropylsulfamoyl)-2-nitrobenzoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-(Dipropylsulfamoyl)-2-nitrobenzoic 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

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

HMDB0245264
     RDKit          3D
4-(Dipropylsulfamoyl)-2-nitrobenzoic acid
 40 40  0  0  0  0  0  0  0  0999 V2000
   -2.4198    3.2576   -0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015    2.1933    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843    0.9532   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8830   -0.0563    0.7308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432   -1.3351    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7705   -2.2603    0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858   -3.6424    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877    0.1233    1.7958 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.6240    1.4738    2.4381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284   -0.8845    2.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911   -0.0975    1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246   -1.3195    1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8537   -1.4219    0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5077   -0.3106   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   -0.5148   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3036   -1.7020   -0.5337 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6811    0.4438   -1.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112    0.9244   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4692    2.1230   -0.5232 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.1103    3.2109    0.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233    2.2946   -1.5410 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.6294    0.9854    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3937    3.5669   -1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867    4.1532   -0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8726    2.9043   -1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759    1.9914    0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0856    2.6080    1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735    0.5462   -1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510    1.1685   -0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9722   -1.7520   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221   -1.2427   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3413   -2.3293    1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8069   -1.8853    1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7733   -3.7156   -0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0296   -4.3813    1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9910   -3.8831   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885   -2.1680    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3282   -2.4115    0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6875    0.4130   -0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573    1.9788    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  2  0
 22 11  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
 12 37  1  0
 13 38  1  0
 17 39  1  0
 22 40  1  0
M  CHG  2  19   1  21  -1
M  END


  Mrv1652309112100212D          

 22 22  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.7605    0.0000 O   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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -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
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  CHG  2  20   1  22  -1
M  END
> <DATABASE_ID>
HMDB0245264

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCN(CCC)S(=O)(=O)C1=CC(=C(C=C1)C(O)=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N2O6S/c1-3-7-14(8-4-2)22(20,21)10-5-6-11(13(16)17)12(9-10)15(18)19/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17)

> <INCHI_KEY>
QVUYRWCZUQUOMI-UHFFFAOYSA-N

> <FORMULA>
C13H18N2O6S

> <MOLECULAR_WEIGHT>
330.36

> <EXACT_MASS>
330.088557482

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
32.611246670422545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(dipropylsulfamoyl)-2-nitrobenzoic acid

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.382856513666667

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1283897275642563

> <JCHEM_POLAR_SURFACE_AREA>
117.82000000000002

> <JCHEM_REFRACTIVITY>
80.13119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(dipropylsulfamoyl)-2-nitrobenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245264
     RDKit          3D
4-(Dipropylsulfamoyl)-2-nitrobenzoic acid
 40 40  0  0  0  0  0  0  0  0999 V2000
   -2.4198    3.2576   -0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015    2.1933    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843    0.9532   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8830   -0.0563    0.7308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432   -1.3351    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7705   -2.2603    0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858   -3.6424    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877    0.1233    1.7958 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.6240    1.4738    2.4381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284   -0.8845    2.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911   -0.0975    1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246   -1.3195    1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8537   -1.4219    0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5077   -0.3106   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   -0.5148   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3036   -1.7020   -0.5337 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6811    0.4438   -1.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112    0.9244   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4692    2.1230   -0.5232 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.1103    3.2109    0.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233    2.2946   -1.5410 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.6294    0.9854    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3937    3.5669   -1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867    4.1532   -0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8726    2.9043   -1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759    1.9914    0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0856    2.6080    1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735    0.5462   -1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510    1.1685   -0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9722   -1.7520   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221   -1.2427   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3413   -2.3293    1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8069   -1.8853    1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7733   -3.7156   -0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0296   -4.3813    1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9910   -3.8831   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885   -2.1680    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3282   -2.4115    0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6875    0.4130   -0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573    1.9788    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  2  0
 22 11  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
 12 37  1  0
 13 38  1  0
 17 39  1  0
 22 40  1  0
M  CHG  2  19   1  21  -1
M  END

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       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       4.001  -3.850   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0       5.335  -4.620   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0       4.565  -5.954   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.105  -3.286   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      10.669  -4.620   0.000  0.00  0.00           N+1
HETATM   21  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    4    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   13   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0245264
HETATM    1  C1  UNL     1      -2.420   3.258  -0.969  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.501   2.193   0.098  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.784   0.953  -0.328  1.00  0.00           C  
HETATM    4  N1  UNL     1      -1.883  -0.056   0.731  1.00  0.00           N  
HETATM    5  C4  UNL     1      -1.943  -1.335   0.063  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.770  -2.260   0.941  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.886  -3.642   0.308  1.00  0.00           C  
HETATM    8  S1  UNL     1      -0.588   0.123   1.796  1.00  0.00           S  
HETATM    9  O1  UNL     1      -0.624   1.474   2.438  1.00  0.00           O  
HETATM   10  O2  UNL     1      -0.728  -0.885   2.922  1.00  0.00           O  
HETATM   11  C7  UNL     1       0.991  -0.098   1.106  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.625  -1.320   1.072  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.854  -1.422   0.523  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.508  -0.311  -0.017  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.837  -0.515  -0.524  1.00  0.00           C  
HETATM   16  O3  UNL     1       5.304  -1.702  -0.534  1.00  0.00           O  
HETATM   17  O4  UNL     1       5.681   0.444  -1.007  1.00  0.00           O  
HETATM   18  C12 UNL     1       2.911   0.924  -0.004  1.00  0.00           C  
HETATM   19  N2  UNL     1       3.469   2.123  -0.523  1.00  0.00           N1+
HETATM   20  O5  UNL     1       3.110   3.211   0.065  1.00  0.00           O  
HETATM   21  O6  UNL     1       4.323   2.295  -1.541  1.00  0.00           O1-
HETATM   22  C13 UNL     1       1.629   0.985   0.579  1.00  0.00           C  
HETATM   23  H1  UNL     1      -1.394   3.567  -1.174  1.00  0.00           H  
HETATM   24  H2  UNL     1      -2.987   4.153  -0.604  1.00  0.00           H  
HETATM   25  H3  UNL     1      -2.873   2.904  -1.917  1.00  0.00           H  
HETATM   26  H4  UNL     1      -3.576   1.991   0.284  1.00  0.00           H  
HETATM   27  H5  UNL     1      -2.086   2.608   1.015  1.00  0.00           H  
HETATM   28  H6  UNL     1      -2.274   0.546  -1.262  1.00  0.00           H  
HETATM   29  H7  UNL     1      -0.751   1.169  -0.610  1.00  0.00           H  
HETATM   30  H8  UNL     1      -0.972  -1.752  -0.190  1.00  0.00           H  
HETATM   31  H9  UNL     1      -2.522  -1.243  -0.893  1.00  0.00           H  
HETATM   32  H10 UNL     1      -2.341  -2.329   1.969  1.00  0.00           H  
HETATM   33  H11 UNL     1      -3.807  -1.885   1.062  1.00  0.00           H  
HETATM   34  H12 UNL     1      -3.773  -3.716  -0.354  1.00  0.00           H  
HETATM   35  H13 UNL     1      -3.030  -4.381   1.123  1.00  0.00           H  
HETATM   36  H14 UNL     1      -1.991  -3.883  -0.303  1.00  0.00           H  
HETATM   37  H15 UNL     1       1.088  -2.168   1.499  1.00  0.00           H  
HETATM   38  H16 UNL     1       3.328  -2.411   0.513  1.00  0.00           H  
HETATM   39  H17 UNL     1       6.688   0.413  -0.883  1.00  0.00           H  
HETATM   40  H18 UNL     1       1.157   1.979   0.588  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5    8
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7   34   35   36
CONECT    8    9    9   10   10
CONECT    8   11
CONECT   11   12   12   22
CONECT   12   13   37
CONECT   13   14   14   38
CONECT   14   15   18
CONECT   15   16   16   17
CONECT   17   39
CONECT   18   19   22   22
CONECT   19   20   20   21
CONECT   22   40
END

HMDB0245264
     RDKit          3D
4-(Dipropylsulfamoyl)-2-nitrobenzoic acid
 40 40  0  0  0  0  0  0  0  0999 V2000
   -2.4198    3.2576   -0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015    2.1933    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843    0.9532   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8830   -0.0563    0.7308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432   -1.3351    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7705   -2.2603    0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858   -3.6424    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877    0.1233    1.7958 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.6240    1.4738    2.4381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284   -0.8845    2.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911   -0.0975    1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246   -1.3195    1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8537   -1.4219    0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5077   -0.3106   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   -0.5148   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3036   -1.7020   -0.5337 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6811    0.4438   -1.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112    0.9244   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4692    2.1230   -0.5232 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.1103    3.2109    0.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233    2.2946   -1.5410 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.6294    0.9854    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3937    3.5669   -1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867    4.1532   -0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8726    2.9043   -1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759    1.9914    0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0856    2.6080    1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735    0.5462   -1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510    1.1685   -0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9722   -1.7520   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221   -1.2427   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3413   -2.3293    1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8069   -1.8853    1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7733   -3.7156   -0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0296   -4.3813    1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9910   -3.8831   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885   -2.1680    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3282   -2.4115    0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6875    0.4130   -0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573    1.9788    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  2  0
 22 11  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
 12 37  1  0
 13 38  1  0
 17 39  1  0
 22 40  1  0
M  CHG  2  19   1  21  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(Dipropylsulfamoyl)-2-nitrobenzoate	Generator
4-(Dipropylsulphamoyl)-2-nitrobenzoate	Generator
4-(Dipropylsulphamoyl)-2-nitrobenzoic acid	Generator

Chemical Formula

C₁₃H₁₈N₂O₆S

Average Molecular Weight

330.36

Monoisotopic Molecular Weight

330.088557482

IUPAC Name

4-(dipropylsulfamoyl)-2-nitrobenzoic acid

Traditional Name

4-(dipropylsulfamoyl)-2-nitrobenzoic acid

CAS Registry Number

Not Available

SMILES

CCCN(CCC)S(=O)(=O)C1=CC(=C(C=C1)C(O)=O)[N+]([O-])=O

InChI Identifier

InChI=1S/C13H18N2O6S/c1-3-7-14(8-4-2)22(20,21)10-5-6-11(13(16)17)12(9-10)15(18)19/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17)

InChI Key

QVUYRWCZUQUOMI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. Nitrobenzoic acids and derivatives are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Nitrobenzoic acids and derivatives

Alternative Parents

Substituents

Nitrobenzoate
Benzenesulfonamide
Benzoic acid
Nitrobenzene
Benzenesulfonyl group
Nitroaromatic compound
Benzoyl
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
C-nitro compound
Organic nitro compound
Organic 1,3-dipolar compound
Organic oxoazanium
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	2.84	ALOGPS
logP	2.38	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	1.13	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	117.82 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	80.13 m³·mol⁻¹	ChemAxon
Polarizability	32.61 Å³	ChemAxon
Number of Rings	1	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+H]+	172.121	30932474
DeepCCS	[M-H]-	169.101	30932474
DeepCCS	[M-2H]-	203.715	30932474
DeepCCS	[M+Na]+	179.881	30932474
AllCCS	[M+H]+	173.9	32859911
AllCCS	[M+H-H2O]+	171.0	32859911
AllCCS	[M+NH4]+	176.6	32859911
AllCCS	[M+Na]+	177.4	32859911
AllCCS	[M-H]-	170.0	32859911
AllCCS	[M+Na-2H]-	170.2	32859911
AllCCS	[M+HCOO]-	170.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-(Dipropylsulfamoyl)-2-nitrobenzoic acid	CCCN(CCC)S(=O)(=O)C1=CC(=C(C=C1)C(O)=O)[N+]([O-])=O	4153.3	Standard polar	33892256
4-(Dipropylsulfamoyl)-2-nitrobenzoic acid	CCCN(CCC)S(=O)(=O)C1=CC(=C(C=C1)C(O)=O)[N+]([O-])=O	2387.0	Standard non polar	33892256
4-(Dipropylsulfamoyl)-2-nitrobenzoic acid	CCCN(CCC)S(=O)(=O)C1=CC(=C(C=C1)C(O)=O)[N+]([O-])=O	2536.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(Dipropylsulfamoyl)-2-nitrobenzoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-9122000000-d80e339677fec43fce0f	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(Dipropylsulfamoyl)-2-nitrobenzoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(Dipropylsulfamoyl)-2-nitrobenzoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(Dipropylsulfamoyl)-2-nitrobenzoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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

167782

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

193351

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-(Dipropylsulfamoyl)-2-nitrobenzoic acid (HMDB0245264)

MOL for HMDB0245264 (4-(Dipropylsulfamoyl)-2-nitrobenzoic acid)

3D MOL for HMDB0245264 (4-(Dipropylsulfamoyl)-2-nitrobenzoic acid)

3D SDF for HMDB0245264 (4-(Dipropylsulfamoyl)-2-nitrobenzoic acid)

3D-SDF for HMDB0245264 (4-(Dipropylsulfamoyl)-2-nitrobenzoic acid)

PDB for HMDB0245264 (4-(Dipropylsulfamoyl)-2-nitrobenzoic acid)

3D PDB for HMDB0245264 (4-(Dipropylsulfamoyl)-2-nitrobenzoic acid)

SMILES for HMDB0245264 (4-(Dipropylsulfamoyl)-2-nitrobenzoic acid)

INCHI for HMDB0245264 (4-(Dipropylsulfamoyl)-2-nitrobenzoic acid)

Structure for HMDB0245264 (4-(Dipropylsulfamoyl)-2-nitrobenzoic acid)

3D Structure for HMDB0245264 (4-(Dipropylsulfamoyl)-2-nitrobenzoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra