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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:23:33 UTC

Update Date

2021-09-26 23:12:45 UTC

HMDB ID

HMDB0256807

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Prontosil

Description

4-[2-(2,4-diaminophenyl)diazen-1-yl]benzene-1-sulfonamide belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring. Based on a literature review very few articles have been published on 4-[2-(2,4-diaminophenyl)diazen-1-yl]benzene-1-sulfonamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Prontosil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Prontosil 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

HMDB0256807
     RDKit          3D
Prontosil
 33 34  0  0  0  0  0  0  0  0999 V2000
   -6.5244    0.3245   -0.8186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1209    0.1682   -0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4075   -0.0835   -1.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0387   -0.2351   -1.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531   -0.1425   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9540   -0.2913   -0.6015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119    0.5831   -0.0250 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858    0.4405    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888    0.6421    1.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590    0.4955    1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854    0.1339    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7317   -0.0572    0.2554 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.1463   -1.6906    0.6623 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2774    0.8205    1.3381 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3239    0.3556   -1.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3018   -0.0688   -0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267    0.0801   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0400    0.1097    0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427    0.2076    1.7337 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4029    0.2544    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9331    1.2636   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1260   -0.5129   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9499   -0.1551   -2.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4965   -0.4314   -2.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3536    0.9235    2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8241    0.6535    2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1117   -1.9148    0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4249   -2.3587    0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8707   -0.3509   -1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056   -0.0874   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376   -0.6508    2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171    1.1223    2.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9611    0.4522    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  2  0
 11 16  1  0
 16 17  2  0
  5 18  1  0
 18 19  1  0
 18 20  2  0
 20  2  1  0
 17  8  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  4 24  1  0
  9 25  1  0
 10 26  1  0
 13 27  1  0
 13 28  1  0
 16 29  1  0
 17 30  1  0
 19 31  1  0
 19 32  1  0
 20 33  1  0
M  END


  Mrv1652306031606202D          

 20 21  0  0  0  0            999 V2000
    2.1434   -3.7125    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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
    1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  2  0  0  0  0
  8  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13  8  1  0  0  0  0
 14 11  1  0  0  0  0
 16  9  1  0  0  0  0
 17 12  1  4  0  0  0
 17 16  2  0  0  0  0
 20 10  1  0  0  0  0
 20 15  1  0  0  0  0
 20 18  2  0  0  0  0
 20 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256807

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC(N)=C(C=C1)N=NC1=CC=C(C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H13N5O2S/c13-8-1-6-12(11(14)7-8)17-16-9-2-4-10(5-3-9)20(15,18)19/h1-7H,13-14H2,(H2,15,18,19)

> <INCHI_KEY>
ABBQGOCHXSPKHJ-UHFFFAOYSA-N

> <FORMULA>
C12H13N5O2S

> <MOLECULAR_WEIGHT>
291.33

> <EXACT_MASS>
291.078995853

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
29.42340498099215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(2,4-diaminophenyl)diazen-1-yl]benzene-1-sulfonamide

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.3273183510000002

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.05951508607585

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.028823229344981

> <JCHEM_PKA_STRONGEST_BASIC>
3.4329273289807527

> <JCHEM_POLAR_SURFACE_AREA>
136.92

> <JCHEM_REFRACTIVITY>
81.93570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prontosil

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256807
     RDKit          3D
Prontosil
 33 34  0  0  0  0  0  0  0  0999 V2000
   -6.5244    0.3245   -0.8186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1209    0.1682   -0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4075   -0.0835   -1.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0387   -0.2351   -1.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531   -0.1425   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9540   -0.2913   -0.6015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119    0.5831   -0.0250 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858    0.4405    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888    0.6421    1.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590    0.4955    1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854    0.1339    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7317   -0.0572    0.2554 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.1463   -1.6906    0.6623 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2774    0.8205    1.3381 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3239    0.3556   -1.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3018   -0.0688   -0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267    0.0801   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0400    0.1097    0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427    0.2076    1.7337 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4029    0.2544    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9331    1.2636   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1260   -0.5129   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9499   -0.1551   -2.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4965   -0.4314   -2.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3536    0.9235    2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8241    0.6535    2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1117   -1.9148    0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4249   -2.3587    0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8707   -0.3509   -1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056   -0.0874   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376   -0.6508    2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171    1.1223    2.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9611    0.4522    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  2  0
 11 16  1  0
 16 17  2  0
  5 18  1  0
 18 19  1  0
 18 20  2  0
 20  2  1  0
 17  8  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  4 24  1  0
  9 25  1  0
 10 26  1  0
 13 27  1  0
 13 28  1  0
 16 29  1  0
 17 30  1  0
 19 31  1  0
 19 32  1  0
 20 33  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       4.001  -6.930   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       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   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       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.667  -9.240   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      -0.000  -4.620   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       1.334   5.390   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0       2.874   3.850   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.206   3.850   0.000  0.00  0.00           O+0
HETATM   20  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
CONECT    1    6    8                                                       
CONECT    2    4    9                                                       
CONECT    3    5    9                                                       
CONECT    4    2   10                                                       
CONECT    5    3   10                                                       
CONECT    6    1   12                                                       
CONECT    7    8   11                                                       
CONECT    8    1    7   13                                                  
CONECT    9    2    3   16                                                  
CONECT   10    4    5   20                                                  
CONECT   11    7   12   14                                                  
CONECT   12    6   11   17                                                  
CONECT   13    8                                                            
CONECT   14   11                                                            
CONECT   15   20                                                            
CONECT   16    9   17                                                       
CONECT   17   12   16                                                       
CONECT   18   20                                                            
CONECT   19   20                                                            
CONECT   20   10   15   18   19                                             
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0256807
HETATM    1  N1  UNL     1      -6.524   0.325  -0.819  1.00  0.00           N  
HETATM    2  C1  UNL     1      -5.121   0.168  -0.772  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.408  -0.083  -1.940  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.039  -0.235  -1.889  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.353  -0.142  -0.697  1.00  0.00           C  
HETATM    6  N2  UNL     1      -0.954  -0.291  -0.602  1.00  0.00           N  
HETATM    7  N3  UNL     1      -0.212   0.583  -0.025  1.00  0.00           N  
HETATM    8  C5  UNL     1       1.186   0.440   0.074  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.889   0.642   1.242  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.259   0.495   1.311  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.985   0.134   0.185  1.00  0.00           C  
HETATM   12  S1  UNL     1       5.732  -0.057   0.255  1.00  0.00           S  
HETATM   13  N4  UNL     1       6.146  -1.691   0.662  1.00  0.00           N  
HETATM   14  O1  UNL     1       6.277   0.820   1.338  1.00  0.00           O  
HETATM   15  O2  UNL     1       6.324   0.356  -1.050  1.00  0.00           O  
HETATM   16  C9  UNL     1       3.302  -0.069  -0.978  1.00  0.00           C  
HETATM   17  C10 UNL     1       1.927   0.080  -1.040  1.00  0.00           C  
HETATM   18  C11 UNL     1      -3.040   0.110   0.495  1.00  0.00           C  
HETATM   19  N5  UNL     1      -2.343   0.208   1.734  1.00  0.00           N  
HETATM   20  C12 UNL     1      -4.403   0.254   0.401  1.00  0.00           C  
HETATM   21  H1  UNL     1      -6.933   1.264  -0.842  1.00  0.00           H  
HETATM   22  H2  UNL     1      -7.126  -0.513  -0.828  1.00  0.00           H  
HETATM   23  H3  UNL     1      -4.950  -0.155  -2.871  1.00  0.00           H  
HETATM   24  H4  UNL     1      -2.496  -0.431  -2.811  1.00  0.00           H  
HETATM   25  H5  UNL     1       1.354   0.924   2.134  1.00  0.00           H  
HETATM   26  H6  UNL     1       3.824   0.654   2.234  1.00  0.00           H  
HETATM   27  H7  UNL     1       7.112  -1.915   0.373  1.00  0.00           H  
HETATM   28  H8  UNL     1       5.425  -2.359   0.297  1.00  0.00           H  
HETATM   29  H9  UNL     1       3.871  -0.351  -1.856  1.00  0.00           H  
HETATM   30  H10 UNL     1       1.406  -0.087  -1.981  1.00  0.00           H  
HETATM   31  H11 UNL     1      -2.038  -0.651   2.235  1.00  0.00           H  
HETATM   32  H12 UNL     1      -2.117   1.122   2.174  1.00  0.00           H  
HETATM   33  H13 UNL     1      -4.961   0.452   1.321  1.00  0.00           H  
CONECT    1    2   21   22
CONECT    2    3    3   20
CONECT    3    4   23
CONECT    4    5    5   24
CONECT    5    6   18
CONECT    6    7    7
CONECT    7    8
CONECT    8    9    9   17
CONECT    9   10   25
CONECT   10   11   11   26
CONECT   11   12   16
CONECT   12   13   14   14   15
CONECT   12   15
CONECT   13   27   28
CONECT   16   17   17   29
CONECT   17   30
CONECT   18   19   20   20
CONECT   19   31   32
CONECT   20   33
END

HMDB0256807
     RDKit          3D
Prontosil
 33 34  0  0  0  0  0  0  0  0999 V2000
   -6.5244    0.3245   -0.8186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1209    0.1682   -0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4075   -0.0835   -1.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0387   -0.2351   -1.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531   -0.1425   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9540   -0.2913   -0.6015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119    0.5831   -0.0250 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858    0.4405    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888    0.6421    1.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590    0.4955    1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854    0.1339    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7317   -0.0572    0.2554 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.1463   -1.6906    0.6623 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2774    0.8205    1.3381 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3239    0.3556   -1.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3018   -0.0688   -0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267    0.0801   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0400    0.1097    0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427    0.2076    1.7337 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4029    0.2544    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9331    1.2636   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1260   -0.5129   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9499   -0.1551   -2.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4965   -0.4314   -2.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3536    0.9235    2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8241    0.6535    2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1117   -1.9148    0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4249   -2.3587    0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8707   -0.3509   -1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056   -0.0874   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376   -0.6508    2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171    1.1223    2.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9611    0.4522    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  2  0
 11 16  1  0
 16 17  2  0
  5 18  1  0
 18 19  1  0
 18 20  2  0
 20  2  1  0
 17  8  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  4 24  1  0
  9 25  1  0
 10 26  1  0
 13 27  1  0
 13 28  1  0
 16 29  1  0
 17 30  1  0
 19 31  1  0
 19 32  1  0
 20 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-[2-(2,4-Diaminophenyl)diazen-1-yl]benzene-1-sulphonamide	Generator
2',4'-Diaminoazobenzene-4-sulfonamide	MeSH
Sulfamidochrysoidin	MeSH
Sulfamidochrysoidine	MeSH
Streptocide (evans)	MeSH
Sulfamidochrysoidine hydrochloride	MeSH

Chemical Formula

C₁₂H₁₃N₅O₂S

Average Molecular Weight

291.33

Monoisotopic Molecular Weight

291.078995853

IUPAC Name

4-[2-(2,4-diaminophenyl)diazen-1-yl]benzene-1-sulfonamide

Traditional Name

prontosil

CAS Registry Number

Not Available

SMILES

NC1=CC(N)=C(C=C1)N=NC1=CC=C(C=C1)S(N)(=O)=O

InChI Identifier

InChI=1S/C12H13N5O2S/c13-8-1-6-12(11(14)7-8)17-16-9-2-4-10(5-3-9)20(15,18)19/h1-7H,13-14H2,(H2,15,18,19)

InChI Key

ABBQGOCHXSPKHJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azobenzenes

Sub Class

Not Available

Direct Parent

Azobenzenes

Alternative Parents

Substituents

Azobenzene
Benzenesulfonamide
Benzenesulfonyl group
Aniline or substituted anilines
Monocyclic benzene moiety
Benzenoid
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Azo compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Amine
Hydrocarbon derivative
Organic oxide
Primary amine
Organosulfur compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen 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)

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	1.91	ALOGPS
logP	1.33	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	10.03	ChemAxon
pKa (Strongest Basic)	3.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	136.92 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	81.94 m³·mol⁻¹	ChemAxon
Polarizability	29.42 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+H]+	172.544	30932474
DeepCCS	[M-H]-	170.186	30932474
DeepCCS	[M-2H]-	203.073	30932474
DeepCCS	[M+Na]+	178.637	30932474
AllCCS	[M+H]+	167.1	32859911
AllCCS	[M+H-H2O]+	163.8	32859911
AllCCS	[M+NH4]+	170.3	32859911
AllCCS	[M+Na]+	171.2	32859911
AllCCS	[M-H]-	163.6	32859911
AllCCS	[M+Na-2H]-	163.4	32859911
AllCCS	[M+HCOO]-	163.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Prontosil	NC1=CC(N)=C(C=C1)N=NC1=CC=C(C=C1)S(N)(=O)=O	4438.0	Standard polar	33892256
Prontosil	NC1=CC(N)=C(C=C1)N=NC1=CC=C(C=C1)S(N)(=O)=O	3238.1	Standard non polar	33892256
Prontosil	NC1=CC(N)=C(C=C1)N=NC1=CC=C(C=C1)S(N)(=O)=O	3533.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Prontosil,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(N)(=O)=O)C=C2)C(N)=C1	3451.5	Semi standard non polar	33892256
Prontosil,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(N)(=O)=O)C=C2)C(N)=C1	3195.7	Standard non polar	33892256
Prontosil,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(N)(=O)=O)C=C2)C(N)=C1	5438.7	Standard polar	33892256
Prontosil,1TMS,isomer #2	C[Si](C)(C)NC1=CC(N)=CC=C1N=NC1=CC=C(S(N)(=O)=O)C=C1	3423.1	Semi standard non polar	33892256
Prontosil,1TMS,isomer #2	C[Si](C)(C)NC1=CC(N)=CC=C1N=NC1=CC=C(S(N)(=O)=O)C=C1	3189.1	Standard non polar	33892256
Prontosil,1TMS,isomer #2	C[Si](C)(C)NC1=CC(N)=CC=C1N=NC1=CC=C(S(N)(=O)=O)C=C1	5277.7	Standard polar	33892256
Prontosil,1TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC=C(N=NC2=CC=C(N)C=C2N)C=C1	3323.9	Semi standard non polar	33892256
Prontosil,1TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC=C(N=NC2=CC=C(N)C=C2N)C=C1	3077.5	Standard non polar	33892256
Prontosil,1TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC=C(N=NC2=CC=C(N)C=C2N)C=C1	5121.6	Standard polar	33892256
Prontosil,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C2)C(N)=C1	3455.0	Semi standard non polar	33892256
Prontosil,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C2)C(N)=C1	3192.2	Standard non polar	33892256
Prontosil,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C2)C(N)=C1	4701.8	Standard polar	33892256
Prontosil,2TMS,isomer #2	C[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(N)(=O)=O)C=C2)C(N[Si](C)(C)C)=C1	3586.9	Semi standard non polar	33892256
Prontosil,2TMS,isomer #2	C[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(N)(=O)=O)C=C2)C(N[Si](C)(C)C)=C1	3325.4	Standard non polar	33892256
Prontosil,2TMS,isomer #2	C[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(N)(=O)=O)C=C2)C(N[Si](C)(C)C)=C1	4907.7	Standard polar	33892256
Prontosil,2TMS,isomer #3	C[Si](C)(C)N(C1=CC=C(N=NC2=CC=C(S(N)(=O)=O)C=C2)C(N)=C1)[Si](C)(C)C	3279.9	Semi standard non polar	33892256
Prontosil,2TMS,isomer #3	C[Si](C)(C)N(C1=CC=C(N=NC2=CC=C(S(N)(=O)=O)C=C2)C(N)=C1)[Si](C)(C)C	3279.3	Standard non polar	33892256
Prontosil,2TMS,isomer #3	C[Si](C)(C)N(C1=CC=C(N=NC2=CC=C(S(N)(=O)=O)C=C2)C(N)=C1)[Si](C)(C)C	5297.4	Standard polar	33892256
Prontosil,2TMS,isomer #4	C[Si](C)(C)NC1=CC(N)=CC=C1N=NC1=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C1	3392.8	Semi standard non polar	33892256
Prontosil,2TMS,isomer #4	C[Si](C)(C)NC1=CC(N)=CC=C1N=NC1=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C1	3192.9	Standard non polar	33892256
Prontosil,2TMS,isomer #4	C[Si](C)(C)NC1=CC(N)=CC=C1N=NC1=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C1	4518.1	Standard polar	33892256
Prontosil,2TMS,isomer #5	C[Si](C)(C)N(C1=CC(N)=CC=C1N=NC1=CC=C(S(N)(=O)=O)C=C1)[Si](C)(C)C	3359.9	Semi standard non polar	33892256
Prontosil,2TMS,isomer #5	C[Si](C)(C)N(C1=CC(N)=CC=C1N=NC1=CC=C(S(N)(=O)=O)C=C1)[Si](C)(C)C	3297.8	Standard non polar	33892256
Prontosil,2TMS,isomer #5	C[Si](C)(C)N(C1=CC(N)=CC=C1N=NC1=CC=C(S(N)(=O)=O)C=C1)[Si](C)(C)C	5080.7	Standard polar	33892256
Prontosil,2TMS,isomer #6	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N=NC2=CC=C(N)C=C2N)C=C1	3247.5	Semi standard non polar	33892256
Prontosil,2TMS,isomer #6	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N=NC2=CC=C(N)C=C2N)C=C1	3180.7	Standard non polar	33892256
Prontosil,2TMS,isomer #6	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(N=NC2=CC=C(N)C=C2N)C=C1	4955.9	Standard polar	33892256
Prontosil,3TMS,isomer #1	C[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C2)C(N[Si](C)(C)C)=C1	3543.0	Semi standard non polar	33892256
Prontosil,3TMS,isomer #1	C[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C2)C(N[Si](C)(C)C)=C1	3307.3	Standard non polar	33892256
Prontosil,3TMS,isomer #1	C[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C2)C(N[Si](C)(C)C)=C1	4108.3	Standard polar	33892256
Prontosil,3TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=CC=C(N=NC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2N)C=C1	3266.4	Semi standard non polar	33892256
Prontosil,3TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=CC=C(N=NC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2N)C=C1	3319.5	Standard non polar	33892256
Prontosil,3TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=CC=C(N=NC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2N)C=C1	4483.2	Standard polar	33892256
Prontosil,3TMS,isomer #3	C[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(N)=C1	3354.8	Semi standard non polar	33892256
Prontosil,3TMS,isomer #3	C[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(N)=C1	3307.7	Standard non polar	33892256
Prontosil,3TMS,isomer #3	C[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(N)=C1	4515.8	Standard polar	33892256
Prontosil,3TMS,isomer #4	C[Si](C)(C)NC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1N=NC1=CC=C(S(N)(=O)=O)C=C1	3388.3	Semi standard non polar	33892256
Prontosil,3TMS,isomer #4	C[Si](C)(C)NC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1N=NC1=CC=C(S(N)(=O)=O)C=C1	3385.1	Standard non polar	33892256
Prontosil,3TMS,isomer #4	C[Si](C)(C)NC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1N=NC1=CC=C(S(N)(=O)=O)C=C1	4660.1	Standard polar	33892256
Prontosil,3TMS,isomer #5	C[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(N)(=O)=O)C=C2)C(N([Si](C)(C)C)[Si](C)(C)C)=C1	3513.5	Semi standard non polar	33892256
Prontosil,3TMS,isomer #5	C[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(N)(=O)=O)C=C2)C(N([Si](C)(C)C)[Si](C)(C)C)=C1	3422.3	Standard non polar	33892256
Prontosil,3TMS,isomer #5	C[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(N)(=O)=O)C=C2)C(N([Si](C)(C)C)[Si](C)(C)C)=C1	4590.5	Standard polar	33892256
Prontosil,3TMS,isomer #6	C[Si](C)(C)NS(=O)(=O)C1=CC=C(N=NC2=CC=C(N)C=C2N([Si](C)(C)C)[Si](C)(C)C)C=C1	3290.4	Semi standard non polar	33892256
Prontosil,3TMS,isomer #6	C[Si](C)(C)NS(=O)(=O)C1=CC=C(N=NC2=CC=C(N)C=C2N([Si](C)(C)C)[Si](C)(C)C)C=C1	3344.2	Standard non polar	33892256
Prontosil,3TMS,isomer #6	C[Si](C)(C)NS(=O)(=O)C1=CC=C(N=NC2=CC=C(N)C=C2N([Si](C)(C)C)[Si](C)(C)C)C=C1	4233.3	Standard polar	33892256
Prontosil,3TMS,isomer #7	C[Si](C)(C)NC1=CC(N)=CC=C1N=NC1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3313.4	Semi standard non polar	33892256
Prontosil,3TMS,isomer #7	C[Si](C)(C)NC1=CC(N)=CC=C1N=NC1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3301.6	Standard non polar	33892256
Prontosil,3TMS,isomer #7	C[Si](C)(C)NC1=CC(N)=CC=C1N=NC1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4342.8	Standard polar	33892256
Prontosil,4TMS,isomer #1	C[Si](C)(C)NC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1N=NC1=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C1	3329.1	Semi standard non polar	33892256
Prontosil,4TMS,isomer #1	C[Si](C)(C)NC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1N=NC1=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C1	3420.9	Standard non polar	33892256
Prontosil,4TMS,isomer #1	C[Si](C)(C)NC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1N=NC1=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C1	3890.9	Standard polar	33892256
Prontosil,4TMS,isomer #2	C[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(N[Si](C)(C)C)=C1	3414.1	Semi standard non polar	33892256
Prontosil,4TMS,isomer #2	C[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(N[Si](C)(C)C)=C1	3424.5	Standard non polar	33892256
Prontosil,4TMS,isomer #2	C[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(N[Si](C)(C)C)=C1	3972.9	Standard polar	33892256
Prontosil,4TMS,isomer #3	C[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C2)C(N([Si](C)(C)C)[Si](C)(C)C)=C1	3428.6	Semi standard non polar	33892256
Prontosil,4TMS,isomer #3	C[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C2)C(N([Si](C)(C)C)[Si](C)(C)C)=C1	3453.9	Standard non polar	33892256
Prontosil,4TMS,isomer #3	C[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C2)C(N([Si](C)(C)C)[Si](C)(C)C)=C1	3803.8	Standard polar	33892256
Prontosil,4TMS,isomer #4	C[Si](C)(C)N(C1=CC=C(N=NC2=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(N)=C1)[Si](C)(C)C	3171.7	Semi standard non polar	33892256
Prontosil,4TMS,isomer #4	C[Si](C)(C)N(C1=CC=C(N=NC2=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(N)=C1)[Si](C)(C)C	3454.4	Standard non polar	33892256
Prontosil,4TMS,isomer #4	C[Si](C)(C)N(C1=CC=C(N=NC2=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(N)=C1)[Si](C)(C)C	4323.3	Standard polar	33892256
Prontosil,4TMS,isomer #5	C[Si](C)(C)N(C1=CC=C(N=NC2=CC=C(S(N)(=O)=O)C=C2)C(N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C	3273.5	Semi standard non polar	33892256
Prontosil,4TMS,isomer #5	C[Si](C)(C)N(C1=CC=C(N=NC2=CC=C(S(N)(=O)=O)C=C2)C(N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C	3477.4	Standard non polar	33892256
Prontosil,4TMS,isomer #5	C[Si](C)(C)N(C1=CC=C(N=NC2=CC=C(S(N)(=O)=O)C=C2)C(N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C	4370.5	Standard polar	33892256
Prontosil,4TMS,isomer #6	C[Si](C)(C)N(C1=CC(N)=CC=C1N=NC1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	3211.5	Semi standard non polar	33892256
Prontosil,4TMS,isomer #6	C[Si](C)(C)N(C1=CC(N)=CC=C1N=NC1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	3477.3	Standard non polar	33892256
Prontosil,4TMS,isomer #6	C[Si](C)(C)N(C1=CC(N)=CC=C1N=NC1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	4089.8	Standard polar	33892256
Prontosil,5TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC=C(N=NC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2N([Si](C)(C)C)[Si](C)(C)C)C=C1	3244.2	Semi standard non polar	33892256
Prontosil,5TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC=C(N=NC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2N([Si](C)(C)C)[Si](C)(C)C)C=C1	3565.5	Standard non polar	33892256
Prontosil,5TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC=C(N=NC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2N([Si](C)(C)C)[Si](C)(C)C)C=C1	3655.1	Standard polar	33892256
Prontosil,5TMS,isomer #2	C[Si](C)(C)NC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1N=NC1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3267.1	Semi standard non polar	33892256
Prontosil,5TMS,isomer #2	C[Si](C)(C)NC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1N=NC1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3552.2	Standard non polar	33892256
Prontosil,5TMS,isomer #2	C[Si](C)(C)NC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1N=NC1=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3818.2	Standard polar	33892256
Prontosil,5TMS,isomer #3	C[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(N([Si](C)(C)C)[Si](C)(C)C)=C1	3351.9	Semi standard non polar	33892256
Prontosil,5TMS,isomer #3	C[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(N([Si](C)(C)C)[Si](C)(C)C)=C1	3578.4	Standard non polar	33892256
Prontosil,5TMS,isomer #3	C[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(N([Si](C)(C)C)[Si](C)(C)C)=C1	3748.4	Standard polar	33892256
Prontosil,6TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(N=NC2=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C	3257.0	Semi standard non polar	33892256
Prontosil,6TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(N=NC2=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C	3707.7	Standard non polar	33892256
Prontosil,6TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(N=NC2=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C	3640.0	Standard polar	33892256
Prontosil,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(N)(=O)=O)C=C2)C(N)=C1	3687.5	Semi standard non polar	33892256
Prontosil,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(N)(=O)=O)C=C2)C(N)=C1	3421.0	Standard non polar	33892256
Prontosil,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(N)(=O)=O)C=C2)C(N)=C1	5400.7	Standard polar	33892256
Prontosil,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(N)=CC=C1N=NC1=CC=C(S(N)(=O)=O)C=C1	3679.8	Semi standard non polar	33892256
Prontosil,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(N)=CC=C1N=NC1=CC=C(S(N)(=O)=O)C=C1	3421.8	Standard non polar	33892256
Prontosil,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(N)=CC=C1N=NC1=CC=C(S(N)(=O)=O)C=C1	5240.3	Standard polar	33892256
Prontosil,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(N=NC2=CC=C(N)C=C2N)C=C1	3568.2	Semi standard non polar	33892256
Prontosil,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(N=NC2=CC=C(N)C=C2N)C=C1	3316.9	Standard non polar	33892256
Prontosil,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(N=NC2=CC=C(N)C=C2N)C=C1	5050.7	Standard polar	33892256
Prontosil,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2)C(N)=C1	3913.7	Semi standard non polar	33892256
Prontosil,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2)C(N)=C1	3679.7	Standard non polar	33892256
Prontosil,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2)C(N)=C1	4634.3	Standard polar	33892256
Prontosil,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(N)(=O)=O)C=C2)C(N[Si](C)(C)C(C)(C)C)=C1	4010.8	Semi standard non polar	33892256
Prontosil,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(N)(=O)=O)C=C2)C(N[Si](C)(C)C(C)(C)C)=C1	3793.9	Standard non polar	33892256
Prontosil,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(N)(=O)=O)C=C2)C(N[Si](C)(C)C(C)(C)C)=C1	4818.8	Standard polar	33892256
Prontosil,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC=C(N=NC2=CC=C(S(N)(=O)=O)C=C2)C(N)=C1)[Si](C)(C)C(C)(C)C	3775.8	Semi standard non polar	33892256
Prontosil,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC=C(N=NC2=CC=C(S(N)(=O)=O)C=C2)C(N)=C1)[Si](C)(C)C(C)(C)C	3700.0	Standard non polar	33892256
Prontosil,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC=C(N=NC2=CC=C(S(N)(=O)=O)C=C2)C(N)=C1)[Si](C)(C)C(C)(C)C	5155.9	Standard polar	33892256
Prontosil,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC(N)=CC=C1N=NC1=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C1	3848.2	Semi standard non polar	33892256
Prontosil,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC(N)=CC=C1N=NC1=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C1	3681.0	Standard non polar	33892256
Prontosil,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC(N)=CC=C1N=NC1=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C1	4460.6	Standard polar	33892256
Prontosil,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=CC(N)=CC=C1N=NC1=CC=C(S(N)(=O)=O)C=C1)[Si](C)(C)C(C)(C)C	3832.2	Semi standard non polar	33892256
Prontosil,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=CC(N)=CC=C1N=NC1=CC=C(S(N)(=O)=O)C=C1)[Si](C)(C)C(C)(C)C	3708.9	Standard non polar	33892256
Prontosil,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=CC(N)=CC=C1N=NC1=CC=C(S(N)(=O)=O)C=C1)[Si](C)(C)C(C)(C)C	4938.5	Standard polar	33892256
Prontosil,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N=NC2=CC=C(N)C=C2N)C=C1	3759.9	Semi standard non polar	33892256
Prontosil,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N=NC2=CC=C(N)C=C2N)C=C1	3629.6	Standard non polar	33892256
Prontosil,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N=NC2=CC=C(N)C=C2N)C=C1	4826.7	Standard polar	33892256
Prontosil,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2)C(N[Si](C)(C)C(C)(C)C)=C1	4130.5	Semi standard non polar	33892256
Prontosil,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2)C(N[Si](C)(C)C(C)(C)C)=C1	4040.4	Standard non polar	33892256
Prontosil,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2)C(N[Si](C)(C)C(C)(C)C)=C1	4160.8	Standard polar	33892256
Prontosil,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(N=NC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2N)C=C1	3927.9	Semi standard non polar	33892256
Prontosil,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(N=NC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2N)C=C1	4007.7	Standard non polar	33892256
Prontosil,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(N=NC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2N)C=C1	4451.9	Standard polar	33892256
Prontosil,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(N)=C1	4033.3	Semi standard non polar	33892256
Prontosil,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(N)=C1	3993.9	Standard non polar	33892256
Prontosil,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(N)=C1	4498.0	Standard polar	33892256
Prontosil,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1N=NC1=CC=C(S(N)(=O)=O)C=C1	3978.2	Semi standard non polar	33892256
Prontosil,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1N=NC1=CC=C(S(N)(=O)=O)C=C1	4022.9	Standard non polar	33892256
Prontosil,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1N=NC1=CC=C(S(N)(=O)=O)C=C1	4609.7	Standard polar	33892256
Prontosil,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(N)(=O)=O)C=C2)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4083.3	Semi standard non polar	33892256
Prontosil,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(N)(=O)=O)C=C2)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4048.3	Standard non polar	33892256
Prontosil,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(N)(=O)=O)C=C2)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4550.3	Standard polar	33892256
Prontosil,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(N=NC2=CC=C(N)C=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3937.7	Semi standard non polar	33892256
Prontosil,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(N=NC2=CC=C(N)C=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4030.0	Standard non polar	33892256
Prontosil,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(N=NC2=CC=C(N)C=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4229.2	Standard polar	33892256
Prontosil,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=CC(N)=CC=C1N=NC1=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4003.0	Semi standard non polar	33892256
Prontosil,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=CC(N)=CC=C1N=NC1=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3987.3	Standard non polar	33892256
Prontosil,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=CC(N)=CC=C1N=NC1=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4330.0	Standard polar	33892256
Prontosil,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1N=NC1=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C1	4095.6	Semi standard non polar	33892256
Prontosil,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1N=NC1=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C1	4354.9	Standard non polar	33892256
Prontosil,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1N=NC1=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C1	4067.9	Standard polar	33892256
Prontosil,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(N[Si](C)(C)C(C)(C)C)=C1	4234.4	Semi standard non polar	33892256
Prontosil,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(N[Si](C)(C)C(C)(C)C)=C1	4348.0	Standard non polar	33892256
Prontosil,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(N[Si](C)(C)C(C)(C)C)=C1	4138.9	Standard polar	33892256
Prontosil,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4187.7	Semi standard non polar	33892256
Prontosil,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4376.3	Standard non polar	33892256
Prontosil,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4008.4	Standard polar	33892256
Prontosil,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=CC=C(N=NC2=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(N)=C1)[Si](C)(C)C(C)(C)C	4069.1	Semi standard non polar	33892256
Prontosil,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=CC=C(N=NC2=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(N)=C1)[Si](C)(C)C(C)(C)C	4339.4	Standard non polar	33892256
Prontosil,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=CC=C(N=NC2=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(N)=C1)[Si](C)(C)C(C)(C)C	4388.1	Standard polar	33892256
Prontosil,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=CC=C(N=NC2=CC=C(S(N)(=O)=O)C=C2)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	4075.9	Semi standard non polar	33892256
Prontosil,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=CC=C(N=NC2=CC=C(S(N)(=O)=O)C=C2)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	4288.6	Standard non polar	33892256
Prontosil,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=CC=C(N=NC2=CC=C(S(N)(=O)=O)C=C2)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	4420.7	Standard polar	33892256
Prontosil,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C1=CC(N)=CC=C1N=NC1=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4088.0	Semi standard non polar	33892256
Prontosil,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C1=CC(N)=CC=C1N=NC1=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4360.6	Standard non polar	33892256
Prontosil,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C1=CC(N)=CC=C1N=NC1=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4194.2	Standard polar	33892256
Prontosil,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(N=NC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4213.3	Semi standard non polar	33892256
Prontosil,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(N=NC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4676.2	Standard non polar	33892256
Prontosil,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(N=NC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3920.4	Standard polar	33892256
Prontosil,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1N=NC1=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4259.9	Semi standard non polar	33892256
Prontosil,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1N=NC1=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4676.3	Standard non polar	33892256
Prontosil,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1N=NC1=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4059.2	Standard polar	33892256
Prontosil,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4333.5	Semi standard non polar	33892256
Prontosil,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4697.4	Standard non polar	33892256
Prontosil,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(N=NC2=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4003.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Prontosil GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-5940000000-a4900819d58fe7eaf1b5	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prontosil 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 - Prontosil 10V, Positive-QTOF	splash10-004l-0390000000-b5c5491a6e7332b97aba	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prontosil 20V, Positive-QTOF	splash10-004i-3590000000-a9370052f30d3c4ee52a	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prontosil 40V, Positive-QTOF	splash10-03e9-9600000000-116d59e29ea36dc153fc	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prontosil 10V, Negative-QTOF	splash10-0006-0290000000-a732b4731e71378e0760	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prontosil 20V, Negative-QTOF	splash10-006x-2790000000-e28a7f3ef664e1204678	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prontosil 40V, Negative-QTOF	splash10-00fr-2900000000-495eaa5ed2d578ecd759	2019-02-23	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

16736190

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 Prontosil (HMDB0256807)

MOL for HMDB0256807 (Prontosil)

3D MOL for HMDB0256807 (Prontosil)

3D SDF for HMDB0256807 (Prontosil)

3D-SDF for HMDB0256807 (Prontosil)

PDB for HMDB0256807 (Prontosil)

3D PDB for HMDB0256807 (Prontosil)

SMILES for HMDB0256807 (Prontosil)

INCHI for HMDB0256807 (Prontosil)

Structure for HMDB0256807 (Prontosil)

3D Structure for HMDB0256807 (Prontosil)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra