Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:06:57 UTC

Update Date

2021-09-26 23:01:25 UTC

HMDB ID

HMDB0250140

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Chlorsulfaquinoxaline

Description

Chlorsulfaquinoxaline belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring. Based on a literature review very few articles have been published on Chlorsulfaquinoxaline. This compound has been identified in human blood as reported by (PMID: 31557052 ). Chlorsulfaquinoxaline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chlorsulfaquinoxaline 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

HMDB0250140
     RDKit          3D
Chlorsulfaquinoxaline
 33 35  0  0  0  0  0  0  0  0999 V2000
   -4.5633   -1.4489    1.5945 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6826   -0.9371    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9607    0.2499   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1310    0.7768   -1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557    0.1126   -1.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9223    0.7977   -2.6086 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.7194    1.4733   -3.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471   -0.3154   -3.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506    1.8884   -1.9558 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    1.4672   -1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327    2.3829   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0648    2.0253    0.3286 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440    0.7732    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485    0.4727    1.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544    1.6935    2.2325 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2461   -0.8225    2.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3616   -1.7684    1.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768   -1.4557    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537   -0.1524    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    0.2033   -0.5872 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852   -1.0735   -0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268   -1.5996    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7719   -2.4867    1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0332   -0.8763    2.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689    0.7951    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479    1.7040   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394    2.8861   -2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1271    3.4309   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -1.0826    2.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4845   -2.7741    2.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995   -2.2025    0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7665   -1.6033   -1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787   -2.5339    0.7316 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  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  5 21  1  0
 21 22  2  0
 22  2  1  0
 20 10  1  0
 19 13  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  9 27  1  0
 11 28  1  0
 16 29  1  0
 17 30  1  0
 18 31  1  0
 21 32  1  0
 22 33  1  0
M  END

  Mrv1652310211603172D          

 22 24  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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   -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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   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
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   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
    2.0329   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    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
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 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
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250140

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC=C(C=C1)S(=O)(=O)NC1=NC2=CC=CC(Cl)=C2N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H11ClN4O2S/c15-11-2-1-3-12-14(11)17-8-13(18-12)19-22(20,21)10-6-4-9(16)5-7-10/h1-8H,16H2,(H,18,19)

> <INCHI_KEY>
CTSNHMQGVWXIEG-UHFFFAOYSA-N

> <FORMULA>
C14H11ClN4O2S

> <MOLECULAR_WEIGHT>
334.78

> <EXACT_MASS>
334.0291245

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
31.753407468039743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(5-chloroquinoxalin-2-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
2.1563199063333336

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.638166209451431

> <JCHEM_PKA_STRONGEST_BASIC>
2.1245818763939117

> <JCHEM_POLAR_SURFACE_AREA>
97.97

> <JCHEM_REFRACTIVITY>
84.10130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-N-(5-chloroquinoxalin-2-yl)benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250140
     RDKit          3D
Chlorsulfaquinoxaline
 33 35  0  0  0  0  0  0  0  0999 V2000
   -4.5633   -1.4489    1.5945 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6826   -0.9371    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9607    0.2499   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1310    0.7768   -1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557    0.1126   -1.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9223    0.7977   -2.6086 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.7194    1.4733   -3.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471   -0.3154   -3.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506    1.8884   -1.9558 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    1.4672   -1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327    2.3829   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0648    2.0253    0.3286 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440    0.7732    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485    0.4727    1.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544    1.6935    2.2325 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2461   -0.8225    2.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3616   -1.7684    1.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768   -1.4557    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537   -0.1524    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    0.2033   -0.5872 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852   -1.0735   -0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268   -1.5996    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7719   -2.4867    1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0332   -0.8763    2.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689    0.7951    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479    1.7040   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394    2.8861   -2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1271    3.4309   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -1.0826    2.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4845   -2.7741    2.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995   -2.2025    0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7665   -1.6033   -1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787   -2.5339    0.7316 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  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  5 21  1  0
 21 22  2  0
 22  2  1  0
 20 10  1  0
 19 13  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  9 27  1  0
 11 28  1  0
 16 29  1  0
 17 30  1  0
 18 31  1  0
 21 32  1  0
 22 33  1  0
M  END

HEADER    PROTEIN                                 21-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-16         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0       0.000   1.540   0.000  0.00  0.00          Cl+0
HETATM    8  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   13  S   UNK     0       5.335  -4.620   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0       3.795  -4.620   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.875  -4.620   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       5.335 -10.780   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10    3                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0250140
HETATM    1  N1  UNL     1      -4.563  -1.449   1.595  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.683  -0.937   0.601  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.961   0.250  -0.043  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.131   0.777  -1.011  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.956   0.113  -1.379  1.00  0.00           C  
HETATM    6  S1  UNL     1      -0.922   0.798  -2.609  1.00  0.00           S  
HETATM    7  O1  UNL     1      -1.719   1.473  -3.683  1.00  0.00           O  
HETATM    8  O2  UNL     1      -0.147  -0.315  -3.300  1.00  0.00           O  
HETATM    9  N2  UNL     1       0.251   1.888  -1.956  1.00  0.00           N  
HETATM   10  C5  UNL     1       1.228   1.467  -1.027  1.00  0.00           C  
HETATM   11  C6  UNL     1       2.133   2.383  -0.544  1.00  0.00           C  
HETATM   12  N3  UNL     1       3.065   2.025   0.329  1.00  0.00           N  
HETATM   13  C7  UNL     1       3.144   0.773   0.756  1.00  0.00           C  
HETATM   14  C8  UNL     1       4.149   0.473   1.672  1.00  0.00           C  
HETATM   15 CL1  UNL     1       5.254   1.694   2.233  1.00  0.00          CL  
HETATM   16  C9  UNL     1       4.246  -0.822   2.127  1.00  0.00           C  
HETATM   17  C10 UNL     1       3.362  -1.768   1.669  1.00  0.00           C  
HETATM   18  C11 UNL     1       2.377  -1.456   0.766  1.00  0.00           C  
HETATM   19  C12 UNL     1       2.254  -0.152   0.288  1.00  0.00           C  
HETATM   20  N4  UNL     1       1.319   0.203  -0.587  1.00  0.00           N  
HETATM   21  C13 UNL     1      -1.685  -1.074  -0.730  1.00  0.00           C  
HETATM   22  C14 UNL     1      -2.527  -1.600   0.245  1.00  0.00           C  
HETATM   23  H1  UNL     1      -4.772  -2.487   1.626  1.00  0.00           H  
HETATM   24  H2  UNL     1      -5.033  -0.876   2.313  1.00  0.00           H  
HETATM   25  H3  UNL     1      -4.869   0.795   0.219  1.00  0.00           H  
HETATM   26  H4  UNL     1      -3.348   1.704  -1.514  1.00  0.00           H  
HETATM   27  H5  UNL     1       0.239   2.886  -2.254  1.00  0.00           H  
HETATM   28  H6  UNL     1       2.127   3.431  -0.852  1.00  0.00           H  
HETATM   29  H7  UNL     1       5.031  -1.083   2.850  1.00  0.00           H  
HETATM   30  H8  UNL     1       3.485  -2.774   2.061  1.00  0.00           H  
HETATM   31  H9  UNL     1       1.700  -2.202   0.422  1.00  0.00           H  
HETATM   32  H10 UNL     1      -0.767  -1.603  -1.013  1.00  0.00           H  
HETATM   33  H11 UNL     1      -2.279  -2.534   0.732  1.00  0.00           H  
CONECT    1    2   23   24
CONECT    2    3    3   22
CONECT    3    4   25
CONECT    4    5    5   26
CONECT    5    6   21
CONECT    6    7    7    8    8
CONECT    6    9
CONECT    9   10   27
CONECT   10   11   11   20
CONECT   11   12   28
CONECT   12   13   13
CONECT   13   14   19
CONECT   14   15   16   16
CONECT   16   17   29
CONECT   17   18   18   30
CONECT   18   19   31
CONECT   19   20   20
CONECT   21   22   22   32
CONECT   22   33
END

HMDB0250140
     RDKit          3D
Chlorsulfaquinoxaline
 33 35  0  0  0  0  0  0  0  0999 V2000
   -4.5633   -1.4489    1.5945 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6826   -0.9371    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9607    0.2499   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1310    0.7768   -1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557    0.1126   -1.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9223    0.7977   -2.6086 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.7194    1.4733   -3.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471   -0.3154   -3.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506    1.8884   -1.9558 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    1.4672   -1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327    2.3829   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0648    2.0253    0.3286 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440    0.7732    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485    0.4727    1.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544    1.6935    2.2325 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2461   -0.8225    2.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3616   -1.7684    1.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768   -1.4557    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537   -0.1524    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    0.2033   -0.5872 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852   -1.0735   -0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268   -1.5996    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7719   -2.4867    1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0332   -0.8763    2.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689    0.7951    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479    1.7040   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394    2.8861   -2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1271    3.4309   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -1.0826    2.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4845   -2.7741    2.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995   -2.2025    0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7665   -1.6033   -1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787   -2.5339    0.7316 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  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  5 21  1  0
 21 22  2  0
 22  2  1  0
 20 10  1  0
 19 13  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  9 27  1  0
 11 28  1  0
 16 29  1  0
 17 30  1  0
 18 31  1  0
 21 32  1  0
 22 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Chlorsulphaquinoxaline	Generator
5-Chloroquinoxaline-2-sulfanilamide	MeSH
Chloroquinoxaline sulfonamide	MeSH

Chemical Formula

C₁₄H₁₁ClN₄O₂S

Average Molecular Weight

334.78

Monoisotopic Molecular Weight

334.0291245

IUPAC Name

4-amino-N-(5-chloroquinoxalin-2-yl)benzene-1-sulfonamide

Traditional Name

4-amino-N-(5-chloroquinoxalin-2-yl)benzenesulfonamide

CAS Registry Number

Not Available

SMILES

NC1=CC=C(C=C1)S(=O)(=O)NC1=NC2=CC=CC(Cl)=C2N=C1

InChI Identifier

InChI=1S/C14H11ClN4O2S/c15-11-2-1-3-12-14(11)17-8-13(18-12)19-22(20,21)10-6-4-9(16)5-7-10/h1-8H,16H2,(H,18,19)

InChI Key

CTSNHMQGVWXIEG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Aminobenzenesulfonamides

Alternative Parents

Substituents

Aminobenzenesulfonamide
Diazanaphthalene
Quinoxaline
Benzenesulfonyl group
Aniline or substituted anilines
Aryl chloride
Aryl halide
Pyrazine
Organosulfonic acid amide
Imidolactam
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Heteroaromatic compound
Sulfonyl
Aminosulfonyl compound
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Primary amine
Organosulfur compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic oxygen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0250140)

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	2.11	ALOGPS
logP	2.16	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	6.64	ChemAxon
pKa (Strongest Basic)	2.12	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	97.97 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	84.1 m³·mol⁻¹	ChemAxon
Polarizability	31.75 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	171.468	30932474
DeepCCS	[M-H]-	169.11	30932474
DeepCCS	[M-2H]-	203.108	30932474
DeepCCS	[M+Na]+	178.505	30932474
AllCCS	[M+H]+	174.2	32859911
AllCCS	[M+H-H2O]+	171.1	32859911
AllCCS	[M+NH4]+	177.1	32859911
AllCCS	[M+Na]+	177.9	32859911
AllCCS	[M-H]-	169.2	32859911
AllCCS	[M+Na-2H]-	168.8	32859911
AllCCS	[M+HCOO]-	168.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chlorsulfaquinoxaline	NC1=CC=C(C=C1)S(=O)(=O)NC1=NC2=CC=CC(Cl)=C2N=C1	4501.1	Standard polar	33892256
Chlorsulfaquinoxaline	NC1=CC=C(C=C1)S(=O)(=O)NC1=NC2=CC=CC(Cl)=C2N=C1	3258.6	Standard non polar	33892256
Chlorsulfaquinoxaline	NC1=CC=C(C=C1)S(=O)(=O)NC1=NC2=CC=CC(Cl)=C2N=C1	3306.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Chlorsulfaquinoxaline,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=CN=C3C(Cl)=CC=CC3=N2)C=C1	3423.7	Semi standard non polar	33892256
Chlorsulfaquinoxaline,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=CN=C3C(Cl)=CC=CC3=N2)C=C1	3158.1	Standard non polar	33892256
Chlorsulfaquinoxaline,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=CN=C3C(Cl)=CC=CC3=N2)C=C1	4555.3	Standard polar	33892256
Chlorsulfaquinoxaline,1TMS,isomer #2	C[Si](C)(C)N(C1=CN=C2C(Cl)=CC=CC2=N1)S(=O)(=O)C1=CC=C(N)C=C1	3191.4	Semi standard non polar	33892256
Chlorsulfaquinoxaline,1TMS,isomer #2	C[Si](C)(C)N(C1=CN=C2C(Cl)=CC=CC2=N1)S(=O)(=O)C1=CC=C(N)C=C1	3095.5	Standard non polar	33892256
Chlorsulfaquinoxaline,1TMS,isomer #2	C[Si](C)(C)N(C1=CN=C2C(Cl)=CC=CC2=N1)S(=O)(=O)C1=CC=C(N)C=C1	4734.0	Standard polar	33892256
Chlorsulfaquinoxaline,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=CN=C3C(Cl)=CC=CC3=N2)C=C1)[Si](C)(C)C	3181.3	Semi standard non polar	33892256
Chlorsulfaquinoxaline,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=CN=C3C(Cl)=CC=CC3=N2)C=C1)[Si](C)(C)C	3193.1	Standard non polar	33892256
Chlorsulfaquinoxaline,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=CN=C3C(Cl)=CC=CC3=N2)C=C1)[Si](C)(C)C	4229.0	Standard polar	33892256
Chlorsulfaquinoxaline,2TMS,isomer #2	C[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=CN=C3C(Cl)=CC=CC3=N2)[Si](C)(C)C)C=C1	3204.5	Semi standard non polar	33892256
Chlorsulfaquinoxaline,2TMS,isomer #2	C[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=CN=C3C(Cl)=CC=CC3=N2)[Si](C)(C)C)C=C1	3221.5	Standard non polar	33892256
Chlorsulfaquinoxaline,2TMS,isomer #2	C[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=CN=C3C(Cl)=CC=CC3=N2)[Si](C)(C)C)C=C1	4095.3	Standard polar	33892256
Chlorsulfaquinoxaline,3TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=CN=C3C(Cl)=CC=CC3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	3085.1	Semi standard non polar	33892256
Chlorsulfaquinoxaline,3TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=CN=C3C(Cl)=CC=CC3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	3290.1	Standard non polar	33892256
Chlorsulfaquinoxaline,3TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=CN=C3C(Cl)=CC=CC3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	3857.6	Standard polar	33892256
Chlorsulfaquinoxaline,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=CN=C3C(Cl)=CC=CC3=N2)C=C1	3669.0	Semi standard non polar	33892256
Chlorsulfaquinoxaline,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=CN=C3C(Cl)=CC=CC3=N2)C=C1	3385.5	Standard non polar	33892256
Chlorsulfaquinoxaline,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=CN=C3C(Cl)=CC=CC3=N2)C=C1	4504.4	Standard polar	33892256
Chlorsulfaquinoxaline,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CN=C2C(Cl)=CC=CC2=N1)S(=O)(=O)C1=CC=C(N)C=C1	3491.6	Semi standard non polar	33892256
Chlorsulfaquinoxaline,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CN=C2C(Cl)=CC=CC2=N1)S(=O)(=O)C1=CC=C(N)C=C1	3344.0	Standard non polar	33892256
Chlorsulfaquinoxaline,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CN=C2C(Cl)=CC=CC2=N1)S(=O)(=O)C1=CC=C(N)C=C1	4635.3	Standard polar	33892256
Chlorsulfaquinoxaline,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=CN=C3C(Cl)=CC=CC3=N2)C=C1)[Si](C)(C)C(C)(C)C	3706.3	Semi standard non polar	33892256
Chlorsulfaquinoxaline,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=CN=C3C(Cl)=CC=CC3=N2)C=C1)[Si](C)(C)C(C)(C)C	3610.9	Standard non polar	33892256
Chlorsulfaquinoxaline,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=CN=C3C(Cl)=CC=CC3=N2)C=C1)[Si](C)(C)C(C)(C)C	4141.0	Standard polar	33892256
Chlorsulfaquinoxaline,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=CN=C3C(Cl)=CC=CC3=N2)[Si](C)(C)C(C)(C)C)C=C1	3677.8	Semi standard non polar	33892256
Chlorsulfaquinoxaline,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=CN=C3C(Cl)=CC=CC3=N2)[Si](C)(C)C(C)(C)C)C=C1	3679.9	Standard non polar	33892256
Chlorsulfaquinoxaline,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=CN=C3C(Cl)=CC=CC3=N2)[Si](C)(C)C(C)(C)C)C=C1	4088.6	Standard polar	33892256
Chlorsulfaquinoxaline,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=CN=C3C(Cl)=CC=CC3=N2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3804.0	Semi standard non polar	33892256
Chlorsulfaquinoxaline,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=CN=C3C(Cl)=CC=CC3=N2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3942.4	Standard non polar	33892256
Chlorsulfaquinoxaline,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=CN=C3C(Cl)=CC=CC3=N2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3928.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorsulfaquinoxaline GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pc3-5911000000-271d035dfee208751bb7	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorsulfaquinoxaline 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 - Chlorsulfaquinoxaline 10V, Positive-QTOF	splash10-000i-0209000000-67ae8845950cb2d5e0e6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorsulfaquinoxaline 20V, Positive-QTOF	splash10-0a4i-0902000000-dc082c67b4f126e446a6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorsulfaquinoxaline 40V, Positive-QTOF	splash10-001i-9800000000-3b8757e17d0176610d72	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorsulfaquinoxaline 10V, Negative-QTOF	splash10-001i-0009000000-0c8d32990d04902920d6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorsulfaquinoxaline 20V, Negative-QTOF	splash10-001i-0109000000-2ca51c6e5d0daed2629c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorsulfaquinoxaline 40V, Negative-QTOF	splash10-0fbc-4920000000-55876aee81b6fd39112b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorsulfaquinoxaline 10V, Positive-QTOF	splash10-000i-0009000000-c91b6bf0825660f0a2fc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorsulfaquinoxaline 20V, Positive-QTOF	splash10-0a4u-3905000000-5060da0cea715c055c43	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorsulfaquinoxaline 40V, Positive-QTOF	splash10-00kf-9410000000-fa0302f0dea7c5645aec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorsulfaquinoxaline 10V, Negative-QTOF	splash10-001i-0009000000-b0c277aeb868140705ab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorsulfaquinoxaline 20V, Negative-QTOF	splash10-001i-3009000000-83e155797e93441dfbea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorsulfaquinoxaline 40V, Negative-QTOF	splash10-001i-9200000000-735e005b29c400c33ae3	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB12921

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

65384

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72462

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 Chlorsulfaquinoxaline (HMDB0250140)

MOL for HMDB0250140 (Chlorsulfaquinoxaline)

3D MOL for HMDB0250140 (Chlorsulfaquinoxaline)

3D SDF for HMDB0250140 (Chlorsulfaquinoxaline)

3D-SDF for HMDB0250140 (Chlorsulfaquinoxaline)

PDB for HMDB0250140 (Chlorsulfaquinoxaline)

3D PDB for HMDB0250140 (Chlorsulfaquinoxaline)

SMILES for HMDB0250140 (Chlorsulfaquinoxaline)

INCHI for HMDB0250140 (Chlorsulfaquinoxaline)

Structure for HMDB0250140 (Chlorsulfaquinoxaline)

3D Structure for HMDB0250140 (Chlorsulfaquinoxaline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra