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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:11:28 UTC

Update Date

2021-09-26 23:04:49 UTC

HMDB ID

HMDB0252312

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Florasulam

Description

Florasulam belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1. Based on a literature review a significant number of articles have been published on Florasulam. This compound has been identified in human blood as reported by (PMID: 31557052 ). Florasulam is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Florasulam 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

HMDB0252312
     RDKit          3D
Florasulam
 32 34  0  0  0  0  0  0  0  0999 V2000
   -5.2350    0.7583    1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0235    0.0872    1.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3363    0.5026   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7899    1.4840   -0.7955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1622    1.9122   -1.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801    1.2741   -2.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145    1.6704   -3.3171 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5057    0.2648   -1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -0.5294   -1.4394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953   -1.3763   -0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289   -2.5959   -0.0190 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.3697   -3.1363   -1.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1226   -3.7052    0.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561   -1.9561    0.9755 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9053   -0.8973    0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969   -1.1464   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5141   -2.3999   -0.3192 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9327   -0.0747   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5663    1.2181   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3816    1.4722    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540    0.3953    0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930    0.7094    1.5274 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108   -1.1073    0.3033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1734   -0.1237   -0.3012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0464    0.0006    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0922    1.2630    2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5432    1.4529    0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5825    2.7120   -2.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984   -2.3799    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8645   -0.2942   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2081    2.0624   -0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0998    2.4832    0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 10 23  2  0
 23 24  1  0
 24  3  1  0
 24  8  1  0
 21 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
 14 29  1  0
 18 30  1  0
 19 31  1  0
 20 32  1  0
M  END


  Mrv1572004221604212D          

 24 26  0  0  0  0            999 V2000
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.8414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  5  1  0  0  0  0
 16 12  2  0  0  0  0
 17 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18 11  2  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 20 12  1  0  0  0  0
 20 18  1  0  0  0  0
 23  1  1  0  0  0  0
 23 12  1  0  0  0  0
 24 11  1  0  0  0  0
 24 19  1  0  0  0  0
 24 21  2  0  0  0  0
 24 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252312

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=NC=C(F)C2=NC(=NN12)S(=O)(=O)NC1=C(F)C=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3

> <INCHI_KEY>
QZXATCCPQKOEIH-UHFFFAOYSA-N

> <FORMULA>
C12H8F3N5O3S

> <MOLECULAR_WEIGHT>
359.28

> <EXACT_MASS>
359.029994801

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
28.37041803362503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,6-difluorophenyl)-8-fluoro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.0875888336666666

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.79504001753581

> <JCHEM_PKA_STRONGEST_BASIC>
-3.037309453079119

> <JCHEM_POLAR_SURFACE_AREA>
98.48

> <JCHEM_REFRACTIVITY>
86.31159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2,6-difluorophenyl)-8-fluoro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252312
     RDKit          3D
Florasulam
 32 34  0  0  0  0  0  0  0  0999 V2000
   -5.2350    0.7583    1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0235    0.0872    1.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3363    0.5026   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7899    1.4840   -0.7955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1622    1.9122   -1.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801    1.2741   -2.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145    1.6704   -3.3171 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5057    0.2648   -1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -0.5294   -1.4394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953   -1.3763   -0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289   -2.5959   -0.0190 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.3697   -3.1363   -1.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1226   -3.7052    0.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561   -1.9561    0.9755 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9053   -0.8973    0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969   -1.1464   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5141   -2.3999   -0.3192 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9327   -0.0747   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5663    1.2181   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3816    1.4722    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540    0.3953    0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930    0.7094    1.5274 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108   -1.1073    0.3033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1734   -0.1237   -0.3012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0464    0.0006    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0922    1.2630    2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5432    1.4529    0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5825    2.7120   -2.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984   -2.3799    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8645   -0.2942   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2081    2.0624   -0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0998    2.4832    0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 10 23  2  0
 23 24  1  0
 24  3  1  0
 24  8  1  0
 21 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
 14 29  1  0
 18 30  1  0
 19 31  1  0
 20 32  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       7.454  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.973   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.743   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.433   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.973   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.663   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.433   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   13  F   UNK     0      -3.743   0.770   0.000  0.00  0.00           F+0
HETATM   14  F   UNK     0       0.877   3.437   0.000  0.00  0.00           F+0
HETATM   15  F   UNK     0       6.121   3.850   0.000  0.00  0.00           F+0
HETATM   16  N   UNK     0       7.454   0.000   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       3.322   2.016   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       3.322  -0.476   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      -0.663   0.770   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       4.787   0.000   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       0.877   2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.877  -0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
HETATM   24  S   UNK     0       0.877   0.770   0.000  0.00  0.00           S+0
CONECT    1   23                                                            
CONECT    2    3    4                                                       
CONECT    3    2    6                                                       
CONECT    4    2    7                                                       
CONECT    5    8   16                                                       
CONECT    6    3    9   13                                                  
CONECT    7    4    9   14                                                  
CONECT    8    5   10   15                                                  
CONECT    9    6    7   19                                                  
CONECT   10    8   17   20                                                  
CONECT   11   17   18   24                                                  
CONECT   12   16   20   23                                                  
CONECT   13    6                                                            
CONECT   14    7                                                            
CONECT   15    8                                                            
CONECT   16    5   12                                                       
CONECT   17   10   11                                                       
CONECT   18   11   20                                                       
CONECT   19    9   24                                                       
CONECT   20   10   12   18                                                  
CONECT   21   24                                                            
CONECT   22   24                                                            
CONECT   23    1   12                                                       
CONECT   24   11   19   21   22                                             
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0252312
HETATM    1  C1  UNL     1      -5.235   0.758   1.440  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.024   0.087   1.150  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.336   0.503  -0.000  1.00  0.00           C  
HETATM    4  N1  UNL     1      -3.790   1.484  -0.796  1.00  0.00           N  
HETATM    5  C3  UNL     1      -3.162   1.912  -1.907  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.980   1.274  -2.211  1.00  0.00           C  
HETATM    7  F1  UNL     1      -1.315   1.670  -3.317  1.00  0.00           F  
HETATM    8  C5  UNL     1      -1.506   0.265  -1.400  1.00  0.00           C  
HETATM    9  N2  UNL     1      -0.401  -0.529  -1.439  1.00  0.00           N  
HETATM   10  C6  UNL     1      -0.395  -1.376  -0.396  1.00  0.00           C  
HETATM   11  S1  UNL     1       0.829  -2.596  -0.019  1.00  0.00           S  
HETATM   12  O2  UNL     1       1.370  -3.136  -1.313  1.00  0.00           O  
HETATM   13  O3  UNL     1       0.123  -3.705   0.701  1.00  0.00           O  
HETATM   14  N3  UNL     1       2.056  -1.956   0.975  1.00  0.00           N  
HETATM   15  C7  UNL     1       2.905  -0.897   0.625  1.00  0.00           C  
HETATM   16  C8  UNL     1       4.097  -1.146  -0.006  1.00  0.00           C  
HETATM   17  F2  UNL     1       4.514  -2.400  -0.319  1.00  0.00           F  
HETATM   18  C9  UNL     1       4.933  -0.075  -0.348  1.00  0.00           C  
HETATM   19  C10 UNL     1       4.566   1.218  -0.058  1.00  0.00           C  
HETATM   20  C11 UNL     1       3.382   1.472   0.569  1.00  0.00           C  
HETATM   21  C12 UNL     1       2.554   0.395   0.908  1.00  0.00           C  
HETATM   22  F3  UNL     1       1.393   0.709   1.527  1.00  0.00           F  
HETATM   23  N4  UNL     1      -1.511  -1.107   0.303  1.00  0.00           N  
HETATM   24  N5  UNL     1      -2.173  -0.124  -0.301  1.00  0.00           N  
HETATM   25  H1  UNL     1      -6.046   0.001   1.585  1.00  0.00           H  
HETATM   26  H2  UNL     1      -5.092   1.263   2.417  1.00  0.00           H  
HETATM   27  H3  UNL     1      -5.543   1.453   0.634  1.00  0.00           H  
HETATM   28  H4  UNL     1      -3.583   2.712  -2.508  1.00  0.00           H  
HETATM   29  H5  UNL     1       2.198  -2.380   1.931  1.00  0.00           H  
HETATM   30  H6  UNL     1       5.865  -0.294  -0.843  1.00  0.00           H  
HETATM   31  H7  UNL     1       5.208   2.062  -0.319  1.00  0.00           H  
HETATM   32  H8  UNL     1       3.100   2.483   0.794  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5
CONECT    5    6    6   28
CONECT    6    7    8
CONECT    8    9    9   24
CONECT    9   10
CONECT   10   11   23   23
CONECT   11   12   12   13   13
CONECT   11   14
CONECT   14   15   29
CONECT   15   16   16   21
CONECT   16   17   18
CONECT   18   19   19   30
CONECT   19   20   31
CONECT   20   21   21   32
CONECT   21   22
CONECT   23   24
END

HMDB0252312
     RDKit          3D
Florasulam
 32 34  0  0  0  0  0  0  0  0999 V2000
   -5.2350    0.7583    1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0235    0.0872    1.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3363    0.5026   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7899    1.4840   -0.7955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1622    1.9122   -1.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801    1.2741   -2.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145    1.6704   -3.3171 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5057    0.2648   -1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -0.5294   -1.4394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953   -1.3763   -0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289   -2.5959   -0.0190 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.3697   -3.1363   -1.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1226   -3.7052    0.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561   -1.9561    0.9755 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9053   -0.8973    0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969   -1.1464   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5141   -2.3999   -0.3192 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9327   -0.0747   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5663    1.2181   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3816    1.4722    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540    0.3953    0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930    0.7094    1.5274 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108   -1.1073    0.3033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1734   -0.1237   -0.3012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0464    0.0006    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0922    1.2630    2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5432    1.4529    0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5825    2.7120   -2.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984   -2.3799    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8645   -0.2942   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2081    2.0624   -0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0998    2.4832    0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 10 23  2  0
 23 24  1  0
 24  3  1  0
 24  8  1  0
 21 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
 14 29  1  0
 18 30  1  0
 19 31  1  0
 20 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(2,6-Difluorophenyl)-5-methoxy-8-fluoro-(1,2,4)-triazolo-(1,5C)-pyrimidine-2-sulfonamide	MeSH
N-(2,6-Difluorophenyl)-8-fluoro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulphonamide	Generator

Chemical Formula

C₁₂H₈F₃N₅O₃S

Average Molecular Weight

359.28

Monoisotopic Molecular Weight

359.029994801

IUPAC Name

N-(2,6-difluorophenyl)-8-fluoro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide

Traditional Name

N-(2,6-difluorophenyl)-8-fluoro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide

CAS Registry Number

Not Available

SMILES

COC1=NC=C(F)C2=NC(=NN12)S(=O)(=O)NC1=C(F)C=CC=C1F

InChI Identifier

InChI=1S/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3

InChI Key

QZXATCCPQKOEIH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Sulfanilides

Direct Parent

Sulfanilides

Alternative Parents

Substituents

Sulfanilide
Triazolopyrimidine
Alkyl aryl ether
Fluorobenzene
Halobenzene
Halopyrimidine
Aryl fluoride
Aryl halide
Pyrimidine
Organosulfonic acid amide
Azole
Heteroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Triazole
1,2,4-triazole
Azacycle
Organoheterocyclic compound
Ether
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

sulfonamide (CHEBI:82009 )
Anilide herbicides (C18850 )

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	2.4	ALOGPS
logP	2.09	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8.8	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	98.48 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	86.31 m³·mol⁻¹	ChemAxon
Polarizability	28.37 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-2H]-	204.772	30932474
DeepCCS	[M+Na]+	179.999	30932474
AllCCS	[M+H]+	175.8	32859911
AllCCS	[M+H-H2O]+	172.8	32859911
AllCCS	[M+NH4]+	178.7	32859911
AllCCS	[M+Na]+	179.5	32859911
AllCCS	[M-H]-	169.5	32859911
AllCCS	[M+Na-2H]-	168.8	32859911
AllCCS	[M+HCOO]-	168.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Florasulam	COC1=NC=C(F)C2=NC(=NN12)S(=O)(=O)NC1=C(F)C=CC=C1F	4077.9	Standard polar	33892256
Florasulam	COC1=NC=C(F)C2=NC(=NN12)S(=O)(=O)NC1=C(F)C=CC=C1F	2488.2	Standard non polar	33892256
Florasulam	COC1=NC=C(F)C2=NC(=NN12)S(=O)(=O)NC1=C(F)C=CC=C1F	2414.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Florasulam,1TMS,isomer #1	COC1=NC=C(F)C2=NC(S(=O)(=O)N(C3=C(F)C=CC=C3F)[Si](C)(C)C)=NN12	2565.7	Semi standard non polar	33892256
Florasulam,1TMS,isomer #1	COC1=NC=C(F)C2=NC(S(=O)(=O)N(C3=C(F)C=CC=C3F)[Si](C)(C)C)=NN12	2584.5	Standard non polar	33892256
Florasulam,1TMS,isomer #1	COC1=NC=C(F)C2=NC(S(=O)(=O)N(C3=C(F)C=CC=C3F)[Si](C)(C)C)=NN12	3847.5	Standard polar	33892256
Florasulam,1TBDMS,isomer #1	COC1=NC=C(F)C2=NC(S(=O)(=O)N(C3=C(F)C=CC=C3F)[Si](C)(C)C(C)(C)C)=NN12	2794.1	Semi standard non polar	33892256
Florasulam,1TBDMS,isomer #1	COC1=NC=C(F)C2=NC(S(=O)(=O)N(C3=C(F)C=CC=C3F)[Si](C)(C)C(C)(C)C)=NN12	2851.1	Standard non polar	33892256
Florasulam,1TBDMS,isomer #1	COC1=NC=C(F)C2=NC(S(=O)(=O)N(C3=C(F)C=CC=C3F)[Si](C)(C)C(C)(C)C)=NN12	3820.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Florasulam GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f96-3912000000-87eb654f04b16bad3cd6	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Florasulam 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Florasulam 75V, Positive-QTOF	splash10-0gb9-9600000000-4101a6d59bdd393ad71e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Florasulam 90V, Negative-QTOF	splash10-0gb9-9300000000-e72e73a02da68dae94eb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Florasulam 75V, Negative-QTOF	splash10-0gb9-9600000000-29655d455f619e29926a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Florasulam 45V, Negative-QTOF	splash10-014i-1900000000-639cb41db93ea1a17323	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Florasulam 60V, Negative-QTOF	splash10-0gb9-4900000000-14e17d1af1077cadc4b5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Florasulam 75V, Positive-QTOF	splash10-004i-0900000000-49ae2c553a757418ad48	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Florasulam 90V, Positive-QTOF	splash10-004i-0900000000-c7e280478cfad0fd516a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Florasulam 30V, Negative-QTOF	splash10-014i-0900000000-85d5319ea63f44ded0e4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Florasulam 15V, Negative-QTOF	splash10-014i-0901000000-a49d49d5eb771d94dd38	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Florasulam 45V, Positive-QTOF	splash10-004i-0900000000-ffb230dfee9793c3f5a4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Florasulam 60V, Positive-QTOF	splash10-004i-0900000000-3e68009f892b1bb1401f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Florasulam 30V, Positive-QTOF	splash10-004i-0900000000-b056f120b8f7d82824a2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Florasulam 15V, Positive-QTOF	splash10-03di-0209000000-13e62334350a45597450	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Florasulam 10V, Positive-QTOF	splash10-03di-0109000000-44ad0ba5516d720c61ce	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Florasulam 20V, Positive-QTOF	splash10-004l-0904000000-df3ec2db8818ebe8de1b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Florasulam 40V, Positive-QTOF	splash10-004i-2902000000-d67dcede4b0d49363570	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Florasulam 10V, Negative-QTOF	splash10-0a4i-0219000000-f34c4f3cf2452ed1632d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Florasulam 20V, Negative-QTOF	splash10-0a59-7192000000-fdc194a178df6968873c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Florasulam 40V, Negative-QTOF	splash10-0a4i-9100000000-14ce446d37d10b0d7386	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Florasulam 10V, Positive-QTOF	splash10-03di-0009000000-554f5280da263d119d19	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Florasulam 20V, Positive-QTOF	splash10-03di-0219000000-9fde08a93685f4c0deef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Florasulam 40V, Positive-QTOF	splash10-05q9-6941000000-4eb9853c399d545435b6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Florasulam 10V, Negative-QTOF	splash10-0a4i-0009000000-37bd13add60cd0a3bc5a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Florasulam 20V, Negative-QTOF	splash10-014i-0902000000-df5347eb627917c94017	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Florasulam 40V, Negative-QTOF	splash10-000i-0960000000-bd78e3bfb4d04d03d68a	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9875220

KEGG Compound ID

C18850

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11700495

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1071681

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 Florasulam (HMDB0252312)

MOL for HMDB0252312 (Florasulam)

3D MOL for HMDB0252312 (Florasulam)

3D SDF for HMDB0252312 (Florasulam)

3D-SDF for HMDB0252312 (Florasulam)

PDB for HMDB0252312 (Florasulam)

3D PDB for HMDB0252312 (Florasulam)

SMILES for HMDB0252312 (Florasulam)

INCHI for HMDB0252312 (Florasulam)

Structure for HMDB0252312 (Florasulam)

3D Structure for HMDB0252312 (Florasulam)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra