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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:04:17 UTC

Update Date

2021-09-26 23:04:39 UTC

HMDB ID

HMDB0252221

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fenquizone

Description

Fenquizone, also known as idrolone or m.g. 13054, belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. Based on a literature review very few articles have been published on Fenquizone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fenquizone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fenquizone 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

HMDB0252221
     RDKit          3D
Fenquizone
 34 36  0  0  0  0  0  0  0  0999 V2000
   -5.9843   -0.6215    0.7537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0765   -0.5290   -0.7069 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.4173   -1.7403   -1.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5140    0.6704   -1.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3883   -0.4993   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6431    0.5947   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    0.6201   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435   -0.4482    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210   -1.5487    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469   -1.5595    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8521   -2.9324    0.8242 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6448   -0.4060    0.6183 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249    0.7910    0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535    0.4438    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812   -0.4912   -0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4811   -0.8437   -0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4842   -0.2277   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1954    0.7063    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8794    1.0407    1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9330    1.7238   -0.4098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4438    1.7474   -0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421    2.7183   -1.3788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586   -0.9969    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3011    0.3345    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487    1.4373   -1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455   -2.3456    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101   -1.3063    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    1.2970    1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765   -0.9452   -1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7310   -1.5677   -1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5237   -0.4756   -0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9939    1.1879    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266    1.7818    1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746    2.3898   -0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 13 20  1  0
 20 21  1  0
 21 22  2  0
 10  5  1  0
 19 14  1  0
 21  7  1  0
  1 23  1  0
  1 24  1  0
  6 25  1  0
  9 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
M  END


  Mrv1652306231722472D          

 22 24  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   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
    4.2868   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  7 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252221

> <DATABASE_NAME>
hmdb

> <SMILES>
NS(=O)(=O)C1=C(Cl)C=C2NC(NC(=O)C2=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12ClN3O3S/c15-10-7-11-9(6-12(10)22(16,20)21)14(19)18-13(17-11)8-4-2-1-3-5-8/h1-7,13,17H,(H,18,19)(H2,16,20,21)

> <INCHI_KEY>
DBDTUXMDTSTPQZ-UHFFFAOYSA-N

> <FORMULA>
C14H12ClN3O3S

> <MOLECULAR_WEIGHT>
337.78

> <EXACT_MASS>
337.0287901

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
32.363153172992426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-4-oxo-2-phenyl-1,2,3,4-tetrahydroquinazoline-6-sulfonamide

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
2.2592419936666666

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.564903813206099

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.534221557605166

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9230577046843376

> <JCHEM_POLAR_SURFACE_AREA>
101.29

> <JCHEM_REFRACTIVITY>
84.57079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fenquizone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252221
     RDKit          3D
Fenquizone
 34 36  0  0  0  0  0  0  0  0999 V2000
   -5.9843   -0.6215    0.7537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0765   -0.5290   -0.7069 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.4173   -1.7403   -1.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5140    0.6704   -1.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3883   -0.4993   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6431    0.5947   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    0.6201   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435   -0.4482    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210   -1.5487    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469   -1.5595    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8521   -2.9324    0.8242 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6448   -0.4060    0.6183 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249    0.7910    0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535    0.4438    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812   -0.4912   -0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4811   -0.8437   -0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4842   -0.2277   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1954    0.7063    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8794    1.0407    1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9330    1.7238   -0.4098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4438    1.7474   -0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421    2.7183   -1.3788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586   -0.9969    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3011    0.3345    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487    1.4373   -1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455   -2.3456    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101   -1.3063    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    1.2970    1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765   -0.9452   -1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7310   -1.5677   -1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5237   -0.4756   -0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9939    1.1879    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266    1.7818    1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746    2.3898   -0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 13 20  1  0
 20 21  1  0
 21 22  2  0
 10  5  1  0
 19 14  1  0
 21  7  1  0
  1 23  1  0
  1 24  1  0
  6 25  1  0
  9 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
M  END

HEADER    PROTEIN                                 23-JUN-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JUN-17         0                                  
HETATM    1  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   18  S   UNK     0       8.002  -3.080   0.000  0.00  0.00           S+0
HETATM   19  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       7.232  -4.414   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       8.772  -1.746   0.000  0.00  0.00           N+0
HETATM   22 Cl   UNK     0       8.002  -0.000   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    7                                                       
CONECT   18   12   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   11                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0252221
HETATM    1  N1  UNL     1      -5.984  -0.621   0.754  1.00  0.00           N  
HETATM    2  S1  UNL     1      -5.076  -0.529  -0.707  1.00  0.00           S  
HETATM    3  O1  UNL     1      -5.417  -1.740  -1.524  1.00  0.00           O  
HETATM    4  O2  UNL     1      -5.514   0.670  -1.478  1.00  0.00           O  
HETATM    5  C1  UNL     1      -3.388  -0.499  -0.315  1.00  0.00           C  
HETATM    6  C2  UNL     1      -2.643   0.595  -0.698  1.00  0.00           C  
HETATM    7  C3  UNL     1      -1.282   0.620  -0.380  1.00  0.00           C  
HETATM    8  C4  UNL     1      -0.743  -0.448   0.302  1.00  0.00           C  
HETATM    9  C5  UNL     1      -1.521  -1.549   0.681  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.847  -1.560   0.364  1.00  0.00           C  
HETATM   11 CL1  UNL     1      -3.852  -2.932   0.824  1.00  0.00          CL  
HETATM   12  N2  UNL     1       0.645  -0.406   0.618  1.00  0.00           N  
HETATM   13  C7  UNL     1       1.425   0.791   0.562  1.00  0.00           C  
HETATM   14  C8  UNL     1       2.854   0.444   0.307  1.00  0.00           C  
HETATM   15  C9  UNL     1       3.181  -0.491  -0.664  1.00  0.00           C  
HETATM   16  C10 UNL     1       4.481  -0.844  -0.935  1.00  0.00           C  
HETATM   17  C11 UNL     1       5.484  -0.228  -0.198  1.00  0.00           C  
HETATM   18  C12 UNL     1       5.195   0.706   0.775  1.00  0.00           C  
HETATM   19  C13 UNL     1       3.879   1.041   1.025  1.00  0.00           C  
HETATM   20  N3  UNL     1       0.933   1.724  -0.410  1.00  0.00           N  
HETATM   21  C14 UNL     1      -0.444   1.747  -0.757  1.00  0.00           C  
HETATM   22  O3  UNL     1      -0.942   2.718  -1.379  1.00  0.00           O  
HETATM   23  H1  UNL     1      -5.359  -0.997   1.496  1.00  0.00           H  
HETATM   24  H2  UNL     1      -6.301   0.334   1.065  1.00  0.00           H  
HETATM   25  H3  UNL     1      -3.049   1.437  -1.231  1.00  0.00           H  
HETATM   26  H4  UNL     1      -1.046  -2.346   1.207  1.00  0.00           H  
HETATM   27  H5  UNL     1       1.110  -1.306   0.906  1.00  0.00           H  
HETATM   28  H6  UNL     1       1.395   1.297   1.565  1.00  0.00           H  
HETATM   29  H7  UNL     1       2.377  -0.945  -1.212  1.00  0.00           H  
HETATM   30  H8  UNL     1       4.731  -1.568  -1.687  1.00  0.00           H  
HETATM   31  H9  UNL     1       6.524  -0.476  -0.379  1.00  0.00           H  
HETATM   32  H10 UNL     1       5.994   1.188   1.352  1.00  0.00           H  
HETATM   33  H11 UNL     1       3.627   1.782   1.795  1.00  0.00           H  
HETATM   34  H12 UNL     1       1.575   2.390  -0.869  1.00  0.00           H  
CONECT    1    2   23   24
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6    6   10
CONECT    6    7   25
CONECT    7    8    8   21
CONECT    8    9   12
CONECT    9   10   10   26
CONECT   10   11
CONECT   12   13   27
CONECT   13   14   20   28
CONECT   14   15   15   19
CONECT   15   16   29
CONECT   16   17   17   30
CONECT   17   18   31
CONECT   18   19   19   32
CONECT   19   33
CONECT   20   21   34
CONECT   21   22   22
END

HMDB0252221
     RDKit          3D
Fenquizone
 34 36  0  0  0  0  0  0  0  0999 V2000
   -5.9843   -0.6215    0.7537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0765   -0.5290   -0.7069 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.4173   -1.7403   -1.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5140    0.6704   -1.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3883   -0.4993   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6431    0.5947   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    0.6201   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435   -0.4482    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210   -1.5487    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469   -1.5595    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8521   -2.9324    0.8242 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6448   -0.4060    0.6183 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249    0.7910    0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535    0.4438    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812   -0.4912   -0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4811   -0.8437   -0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4842   -0.2277   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1954    0.7063    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8794    1.0407    1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9330    1.7238   -0.4098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4438    1.7474   -0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421    2.7183   -1.3788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586   -0.9969    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3011    0.3345    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487    1.4373   -1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455   -2.3456    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101   -1.3063    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    1.2970    1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765   -0.9452   -1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7310   -1.5677   -1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5237   -0.4756   -0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9939    1.1879    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266    1.7818    1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746    2.3898   -0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 13 20  1  0
 20 21  1  0
 21 22  2  0
 10  5  1  0
 19 14  1  0
 21  7  1  0
  1 23  1  0
  1 24  1  0
  6 25  1  0
  9 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Idrolone	HMDB
M.G. 13054	HMDB

Chemical Formula

C₁₄H₁₂ClN₃O₃S

Average Molecular Weight

337.78

Monoisotopic Molecular Weight

337.0287901

IUPAC Name

7-chloro-4-oxo-2-phenyl-1,2,3,4-tetrahydroquinazoline-6-sulfonamide

Traditional Name

fenquizone

CAS Registry Number

Not Available

SMILES

NS(=O)(=O)C1=C(Cl)C=C2NC(NC(=O)C2=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C14H12ClN3O3S/c15-10-7-11-9(6-12(10)22(16,20)21)14(19)18-13(17-11)8-4-2-1-3-5-8/h1-7,13,17H,(H,18,19)(H2,16,20,21)

InChI Key

DBDTUXMDTSTPQZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolines

Alternative Parents

Substituents

Quinazoline
Secondary aliphatic/aromatic amine
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Organosulfonic acid amide
Benzenoid
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Vinylogous amide
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Lactam
Azacycle
Secondary amine
Carboxylic acid derivative
Organic oxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organooxygen compound
Organosulfur compound
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Amine
Organic nitrogen 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: HMDB0252221)

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	2.77	ALOGPS
logP	2.26	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	9.53	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	101.29 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	84.57 m³·mol⁻¹	ChemAxon
Polarizability	32.36 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]+	169.585	30932474
DeepCCS	[M-H]-	167.227	30932474
DeepCCS	[M-2H]-	201.353	30932474
DeepCCS	[M+Na]+	176.625	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.1831 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.56 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1561.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	255.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	109.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	175.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	74.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	294.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	454.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	398.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	818.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	359.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1094.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	253.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	296.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	361.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	247.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	185.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fenquizone	NS(=O)(=O)C1=C(Cl)C=C2NC(NC(=O)C2=C1)C1=CC=CC=C1	4515.3	Standard polar	33892256
Fenquizone	NS(=O)(=O)C1=C(Cl)C=C2NC(NC(=O)C2=C1)C1=CC=CC=C1	3037.9	Standard non polar	33892256
Fenquizone	NS(=O)(=O)C1=C(Cl)C=C2NC(NC(=O)C2=C1)C1=CC=CC=C1	3603.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fenquizone,1TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(C1=CC=CC=C1)NC2=O	3197.8	Semi standard non polar	33892256
Fenquizone,1TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(C1=CC=CC=C1)NC2=O	3136.1	Standard non polar	33892256
Fenquizone,1TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(C1=CC=CC=C1)NC2=O	4302.4	Standard polar	33892256
Fenquizone,1TMS,isomer #2	C[Si](C)(C)N1C2=CC(Cl)=C(S(N)(=O)=O)C=C2C(=O)NC1C1=CC=CC=C1	2962.2	Semi standard non polar	33892256
Fenquizone,1TMS,isomer #2	C[Si](C)(C)N1C2=CC(Cl)=C(S(N)(=O)=O)C=C2C(=O)NC1C1=CC=CC=C1	3213.8	Standard non polar	33892256
Fenquizone,1TMS,isomer #2	C[Si](C)(C)N1C2=CC(Cl)=C(S(N)(=O)=O)C=C2C(=O)NC1C1=CC=CC=C1	4457.8	Standard polar	33892256
Fenquizone,1TMS,isomer #3	C[Si](C)(C)N1C(=O)C2=CC(S(N)(=O)=O)=C(Cl)C=C2NC1C1=CC=CC=C1	2889.0	Semi standard non polar	33892256
Fenquizone,1TMS,isomer #3	C[Si](C)(C)N1C(=O)C2=CC(S(N)(=O)=O)=C(Cl)C=C2NC1C1=CC=CC=C1	3182.4	Standard non polar	33892256
Fenquizone,1TMS,isomer #3	C[Si](C)(C)N1C(=O)C2=CC(S(N)(=O)=O)=C(Cl)C=C2NC1C1=CC=CC=C1	4557.0	Standard polar	33892256
Fenquizone,2TMS,isomer #1	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC2=C(C=C1Cl)NC(C1=CC=CC=C1)NC2=O	3135.9	Semi standard non polar	33892256
Fenquizone,2TMS,isomer #1	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC2=C(C=C1Cl)NC(C1=CC=CC=C1)NC2=O	3287.4	Standard non polar	33892256
Fenquizone,2TMS,isomer #1	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC2=C(C=C1Cl)NC(C1=CC=CC=C1)NC2=O	4225.7	Standard polar	33892256
Fenquizone,2TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)N([Si](C)(C)C)C(C1=CC=CC=C1)NC2=O	3005.6	Semi standard non polar	33892256
Fenquizone,2TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)N([Si](C)(C)C)C(C1=CC=CC=C1)NC2=O	3218.4	Standard non polar	33892256
Fenquizone,2TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)N([Si](C)(C)C)C(C1=CC=CC=C1)NC2=O	3938.9	Standard polar	33892256
Fenquizone,2TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(C1=CC=CC=C1)N([Si](C)(C)C)C2=O	2975.0	Semi standard non polar	33892256
Fenquizone,2TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(C1=CC=CC=C1)N([Si](C)(C)C)C2=O	3175.3	Standard non polar	33892256
Fenquizone,2TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(C1=CC=CC=C1)N([Si](C)(C)C)C2=O	4032.4	Standard polar	33892256
Fenquizone,2TMS,isomer #4	C[Si](C)(C)N1C(=O)C2=CC(S(N)(=O)=O)=C(Cl)C=C2N([Si](C)(C)C)C1C1=CC=CC=C1	2829.6	Semi standard non polar	33892256
Fenquizone,2TMS,isomer #4	C[Si](C)(C)N1C(=O)C2=CC(S(N)(=O)=O)=C(Cl)C=C2N([Si](C)(C)C)C1C1=CC=CC=C1	3226.8	Standard non polar	33892256
Fenquizone,2TMS,isomer #4	C[Si](C)(C)N1C(=O)C2=CC(S(N)(=O)=O)=C(Cl)C=C2N([Si](C)(C)C)C1C1=CC=CC=C1	4092.3	Standard polar	33892256
Fenquizone,3TMS,isomer #1	C[Si](C)(C)N1C2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2C(=O)NC1C1=CC=CC=C1	3054.6	Semi standard non polar	33892256
Fenquizone,3TMS,isomer #1	C[Si](C)(C)N1C2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2C(=O)NC1C1=CC=CC=C1	3377.0	Standard non polar	33892256
Fenquizone,3TMS,isomer #1	C[Si](C)(C)N1C2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2C(=O)NC1C1=CC=CC=C1	3865.7	Standard polar	33892256
Fenquizone,3TMS,isomer #2	C[Si](C)(C)N1C(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C2NC1C1=CC=CC=C1	3007.0	Semi standard non polar	33892256
Fenquizone,3TMS,isomer #2	C[Si](C)(C)N1C(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C2NC1C1=CC=CC=C1	3333.7	Standard non polar	33892256
Fenquizone,3TMS,isomer #2	C[Si](C)(C)N1C(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C2NC1C1=CC=CC=C1	3958.0	Standard polar	33892256
Fenquizone,3TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)N([Si](C)(C)C)C(C1=CC=CC=C1)N([Si](C)(C)C)C2=O	2897.9	Semi standard non polar	33892256
Fenquizone,3TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)N([Si](C)(C)C)C(C1=CC=CC=C1)N([Si](C)(C)C)C2=O	3324.1	Standard non polar	33892256
Fenquizone,3TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)N([Si](C)(C)C)C(C1=CC=CC=C1)N([Si](C)(C)C)C2=O	3631.5	Standard polar	33892256
Fenquizone,4TMS,isomer #1	C[Si](C)(C)N1C(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C2N([Si](C)(C)C)C1C1=CC=CC=C1	2968.2	Semi standard non polar	33892256
Fenquizone,4TMS,isomer #1	C[Si](C)(C)N1C(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C2N([Si](C)(C)C)C1C1=CC=CC=C1	3488.6	Standard non polar	33892256
Fenquizone,4TMS,isomer #1	C[Si](C)(C)N1C(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C2N([Si](C)(C)C)C1C1=CC=CC=C1	3631.2	Standard polar	33892256
Fenquizone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(C1=CC=CC=C1)NC2=O	3427.3	Semi standard non polar	33892256
Fenquizone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(C1=CC=CC=C1)NC2=O	3390.2	Standard non polar	33892256
Fenquizone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(C1=CC=CC=C1)NC2=O	4303.6	Standard polar	33892256
Fenquizone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C2=CC(Cl)=C(S(N)(=O)=O)C=C2C(=O)NC1C1=CC=CC=C1	3293.9	Semi standard non polar	33892256
Fenquizone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C2=CC(Cl)=C(S(N)(=O)=O)C=C2C(=O)NC1C1=CC=CC=C1	3416.0	Standard non polar	33892256
Fenquizone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C2=CC(Cl)=C(S(N)(=O)=O)C=C2C(=O)NC1C1=CC=CC=C1	4532.9	Standard polar	33892256
Fenquizone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)C2=CC(S(N)(=O)=O)=C(Cl)C=C2NC1C1=CC=CC=C1	3277.9	Semi standard non polar	33892256
Fenquizone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)C2=CC(S(N)(=O)=O)=C(Cl)C=C2NC1C1=CC=CC=C1	3394.4	Standard non polar	33892256
Fenquizone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)C2=CC(S(N)(=O)=O)=C(Cl)C=C2NC1C1=CC=CC=C1	4592.0	Standard polar	33892256
Fenquizone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC2=C(C=C1Cl)NC(C1=CC=CC=C1)NC2=O	3616.6	Semi standard non polar	33892256
Fenquizone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC2=C(C=C1Cl)NC(C1=CC=CC=C1)NC2=O	3782.3	Standard non polar	33892256
Fenquizone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC2=C(C=C1Cl)NC(C1=CC=CC=C1)NC2=O	4224.6	Standard polar	33892256
Fenquizone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)N([Si](C)(C)C(C)(C)C)C(C1=CC=CC=C1)NC2=O	3509.2	Semi standard non polar	33892256
Fenquizone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)N([Si](C)(C)C(C)(C)C)C(C1=CC=CC=C1)NC2=O	3722.8	Standard non polar	33892256
Fenquizone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)N([Si](C)(C)C(C)(C)C)C(C1=CC=CC=C1)NC2=O	4010.6	Standard polar	33892256
Fenquizone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(C1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)C2=O	3490.3	Semi standard non polar	33892256
Fenquizone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(C1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)C2=O	3686.2	Standard non polar	33892256
Fenquizone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(C1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)C2=O	4052.8	Standard polar	33892256
Fenquizone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)C2=CC(S(N)(=O)=O)=C(Cl)C=C2N([Si](C)(C)C(C)(C)C)C1C1=CC=CC=C1	3435.7	Semi standard non polar	33892256
Fenquizone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)C2=CC(S(N)(=O)=O)=C(Cl)C=C2N([Si](C)(C)C(C)(C)C)C1C1=CC=CC=C1	3674.5	Standard non polar	33892256
Fenquizone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)C2=CC(S(N)(=O)=O)=C(Cl)C=C2N([Si](C)(C)C(C)(C)C)C1C1=CC=CC=C1	4182.2	Standard polar	33892256
Fenquizone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2C(=O)NC1C1=CC=CC=C1	3733.3	Semi standard non polar	33892256
Fenquizone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2C(=O)NC1C1=CC=CC=C1	4119.1	Standard non polar	33892256
Fenquizone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2C(=O)NC1C1=CC=CC=C1	3995.8	Standard polar	33892256
Fenquizone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C2NC1C1=CC=CC=C1	3711.6	Semi standard non polar	33892256
Fenquizone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C2NC1C1=CC=CC=C1	4092.2	Standard non polar	33892256
Fenquizone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C2NC1C1=CC=CC=C1	4037.5	Standard polar	33892256
Fenquizone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)N([Si](C)(C)C(C)(C)C)C(C1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)C2=O	3581.2	Semi standard non polar	33892256
Fenquizone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)N([Si](C)(C)C(C)(C)C)C(C1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)C2=O	4070.6	Standard non polar	33892256
Fenquizone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)N([Si](C)(C)C(C)(C)C)C(C1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)C2=O	3818.6	Standard polar	33892256
Fenquizone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C2N([Si](C)(C)C(C)(C)C)C1C1=CC=CC=C1	3844.6	Semi standard non polar	33892256
Fenquizone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C2N([Si](C)(C)C(C)(C)C)C1C1=CC=CC=C1	4472.5	Standard non polar	33892256
Fenquizone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C2N([Si](C)(C)C(C)(C)C)C1C1=CC=CC=C1	3821.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Fenquizone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pi0-1394000000-0dc2a8324d5af6f217cf	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenquizone 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 - Fenquizone 10V, Positive-QTOF	splash10-000i-0009000000-d008350325e447afb79c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenquizone 20V, Positive-QTOF	splash10-000i-0039000000-f50de26605d09d47a879	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenquizone 40V, Positive-QTOF	splash10-0udi-1981000000-f0789e58c45d03e7b84e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenquizone 10V, Negative-QTOF	splash10-000i-1009000000-06ee42bd0416b0f5699d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenquizone 20V, Negative-QTOF	splash10-002o-9113000000-f66c66f3e70c32ef05ad	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenquizone 40V, Negative-QTOF	splash10-004i-9000000000-02409d055552054fb784	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenquizone 10V, Positive-QTOF	splash10-000i-0009000000-9472747a69a9d7c23582	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenquizone 20V, Positive-QTOF	splash10-000i-0019000000-7ee3d6dbe6ea8170f96f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenquizone 40V, Positive-QTOF	splash10-0pb9-2941000000-931191a51e3c94a4cd7d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenquizone 10V, Negative-QTOF	splash10-000i-0009000000-25e4d63e42b8962d2f72	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenquizone 20V, Negative-QTOF	splash10-002r-5009000000-9981808b65aa08fc8d79	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenquizone 40V, Negative-QTOF	splash10-004i-9320000000-b923f399947d0bea6747	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

DB13708

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

61822

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fenquizone

METLIN ID

Not Available

PubChem Compound

68548

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 Fenquizone (HMDB0252221)

MOL for HMDB0252221 (Fenquizone)

3D MOL for HMDB0252221 (Fenquizone)

3D SDF for HMDB0252221 (Fenquizone)

3D-SDF for HMDB0252221 (Fenquizone)

PDB for HMDB0252221 (Fenquizone)

3D PDB for HMDB0252221 (Fenquizone)

SMILES for HMDB0252221 (Fenquizone)

INCHI for HMDB0252221 (Fenquizone)

Structure for HMDB0252221 (Fenquizone)

3D Structure for HMDB0252221 (Fenquizone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra