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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:11:50 UTC

Update Date

2021-09-26 23:04:49 UTC

HMDB ID

HMDB0252318

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Flosulide

Description

Flosulide belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. Based on a literature review a small amount of articles have been published on Flosulide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Flosulide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Flosulide 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

HMDB0252318
     RDKit          3D
Flosulide
 37 39  0  0  0  0  0  0  0  0999 V2000
   -1.6755    3.1090   -0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231    2.8804   -0.2733 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.9350    2.6439   -1.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202    4.1277    0.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0356    1.5401    0.7984 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876    0.3603    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660    0.4610   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -0.6411   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803   -1.8827    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263   -1.9790    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165   -0.8943    0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291   -1.0230    1.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1275   -0.6794    0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720   -0.1692   -0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5335    0.1482   -0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6791   -0.0376   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9051    0.2695   -0.6836 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5426   -0.5501    1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2790   -0.8665    1.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833   -1.3661    2.8391 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4231   -2.8755   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325   -4.0707   -0.4935 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948   -2.0795   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2245   -0.7653   -0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768    2.3957   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7210    4.1473   -1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661    3.0566   -0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422    1.6512    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315    1.4703   -0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7721   -2.9927    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782   -0.0230   -1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6211    0.5483   -1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4439   -0.6897    1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4950   -2.5518   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9863   -1.8777    0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1289   -0.8695   -1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8830    0.0752   -0.5204 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  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
  9 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 11  6  1  0
 19 13  1  0
 24  8  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  7 29  1  0
 10 30  1  0
 14 31  1  0
 15 32  1  0
 18 33  1  0
 23 34  1  0
 23 35  1  0
 24 36  1  0
 24 37  1  0
M  END

  Mrv1652309112112122D          

 24 26  0  0  0  0            999 V2000
    4.0668    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8918    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.6021    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -0.1271    0.0000 F   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  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
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252318

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(=O)(=O)NC1=C(OC2=C(F)C=C(F)C=C2)C=C2C(=O)CCC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13F2NO4S/c1-24(21,22)19-13-6-9-2-4-14(20)11(9)8-16(13)23-15-5-3-10(17)7-12(15)18/h3,5-8,19H,2,4H2,1H3

> <INCHI_KEY>
CXJONBHNIJFARE-UHFFFAOYSA-N

> <FORMULA>
C16H13F2NO4S

> <MOLECULAR_WEIGHT>
353.34

> <EXACT_MASS>
353.053335403

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
32.297628268875464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[6-(2,4-difluorophenoxy)-1-oxo-2,3-dihydro-1H-inden-5-yl]methanesulfonamide

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
1.9953862413333332

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.08844865556372

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.027968636777624

> <JCHEM_PKA_STRONGEST_BASIC>
-3.766902590994554

> <JCHEM_POLAR_SURFACE_AREA>
72.47

> <JCHEM_REFRACTIVITY>
83.08250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[6-(2,4-difluorophenoxy)-1-oxo-2,3-dihydroinden-5-yl]methanesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252318
     RDKit          3D
Flosulide
 37 39  0  0  0  0  0  0  0  0999 V2000
   -1.6755    3.1090   -0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231    2.8804   -0.2733 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.9350    2.6439   -1.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202    4.1277    0.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0356    1.5401    0.7984 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876    0.3603    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660    0.4610   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -0.6411   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803   -1.8827    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263   -1.9790    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165   -0.8943    0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291   -1.0230    1.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1275   -0.6794    0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720   -0.1692   -0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5335    0.1482   -0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6791   -0.0376   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9051    0.2695   -0.6836 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5426   -0.5501    1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2790   -0.8665    1.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833   -1.3661    2.8391 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4231   -2.8755   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325   -4.0707   -0.4935 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948   -2.0795   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2245   -0.7653   -0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768    2.3957   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7210    4.1473   -1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661    3.0566   -0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422    1.6512    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315    1.4703   -0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7721   -2.9927    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782   -0.0230   -1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6211    0.5483   -1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4439   -0.6897    1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4950   -2.5518   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9863   -1.8777    0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1289   -0.8695   -1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8830    0.0752   -0.5204 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  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
  9 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 11  6  1  0
 19 13  1  0
 24  8  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  7 29  1  0
 10 30  1  0
 14 31  1  0
 15 32  1  0
 18 33  1  0
 23 34  1  0
 23 35  1  0
 24 36  1  0
 24 37  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       7.591   7.463   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       7.591   5.923   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       6.051   5.923   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.131   5.923   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       7.591   4.383   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.650   0.132   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       7.591   1.303   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.591  -0.237   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.925  -1.007   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.925  -2.547   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.591  -3.317   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.258  -2.547   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.258  -1.007   0.000  0.00  0.00           C+0
HETATM   23  F   UNK     0       7.591  -4.857   0.000  0.00  0.00           F+0
HETATM   24  F   UNK     0      10.259  -0.237   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    6                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16    7   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20                                                            
CONECT   24   18                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0252318
HETATM    1  C1  UNL     1      -1.676   3.109  -0.915  1.00  0.00           C  
HETATM    2  S1  UNL     1      -0.023   2.880  -0.273  1.00  0.00           S  
HETATM    3  O1  UNL     1       0.935   2.644  -1.398  1.00  0.00           O  
HETATM    4  O2  UNL     1       0.320   4.128   0.505  1.00  0.00           O  
HETATM    5  N1  UNL     1       0.036   1.540   0.798  1.00  0.00           N  
HETATM    6  C2  UNL     1       0.788   0.360   0.557  1.00  0.00           C  
HETATM    7  C3  UNL     1       2.066   0.461  -0.001  1.00  0.00           C  
HETATM    8  C4  UNL     1       2.860  -0.641  -0.231  1.00  0.00           C  
HETATM    9  C5  UNL     1       2.380  -1.883   0.100  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.126  -1.979   0.647  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.316  -0.894   0.886  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.929  -1.023   1.435  1.00  0.00           O  
HETATM   13  C8  UNL     1      -2.127  -0.679   0.841  1.00  0.00           C  
HETATM   14  C9  UNL     1      -2.272  -0.169  -0.424  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.533   0.148  -0.935  1.00  0.00           C  
HETATM   16  C11 UNL     1      -4.679  -0.038  -0.191  1.00  0.00           C  
HETATM   17  F1  UNL     1      -5.905   0.269  -0.684  1.00  0.00           F  
HETATM   18  C12 UNL     1      -4.543  -0.550   1.082  1.00  0.00           C  
HETATM   19  C13 UNL     1      -3.279  -0.867   1.589  1.00  0.00           C  
HETATM   20  F2  UNL     1      -3.183  -1.366   2.839  1.00  0.00           F  
HETATM   21  C14 UNL     1       3.423  -2.876  -0.248  1.00  0.00           C  
HETATM   22  O4  UNL     1       3.233  -4.071  -0.493  1.00  0.00           O  
HETATM   23  C15 UNL     1       4.695  -2.079  -0.221  1.00  0.00           C  
HETATM   24  C16 UNL     1       4.225  -0.765  -0.806  1.00  0.00           C  
HETATM   25  H1  UNL     1      -1.877   2.396  -1.721  1.00  0.00           H  
HETATM   26  H2  UNL     1      -1.721   4.147  -1.311  1.00  0.00           H  
HETATM   27  H3  UNL     1      -2.366   3.057  -0.064  1.00  0.00           H  
HETATM   28  H4  UNL     1      -0.542   1.651   1.678  1.00  0.00           H  
HETATM   29  H5  UNL     1       2.432   1.470  -0.241  1.00  0.00           H  
HETATM   30  H6  UNL     1       0.772  -2.993   0.901  1.00  0.00           H  
HETATM   31  H7  UNL     1      -1.378  -0.023  -1.016  1.00  0.00           H  
HETATM   32  H8  UNL     1      -3.621   0.548  -1.933  1.00  0.00           H  
HETATM   33  H9  UNL     1      -5.444  -0.690   1.650  1.00  0.00           H  
HETATM   34  H10 UNL     1       5.495  -2.552  -0.806  1.00  0.00           H  
HETATM   35  H11 UNL     1       4.986  -1.878   0.831  1.00  0.00           H  
HETATM   36  H12 UNL     1       4.129  -0.869  -1.907  1.00  0.00           H  
HETATM   37  H13 UNL     1       4.883   0.075  -0.520  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6   28
CONECT    6    7    7   11
CONECT    7    8   29
CONECT    8    9    9   24
CONECT    9   10   21
CONECT   10   11   11   30
CONECT   11   12
CONECT   12   13
CONECT   13   14   14   19
CONECT   14   15   31
CONECT   15   16   16   32
CONECT   16   17   18
CONECT   18   19   19   33
CONECT   19   20
CONECT   21   22   22   23
CONECT   23   24   34   35
CONECT   24   36   37
END

HMDB0252318
     RDKit          3D
Flosulide
 37 39  0  0  0  0  0  0  0  0999 V2000
   -1.6755    3.1090   -0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231    2.8804   -0.2733 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.9350    2.6439   -1.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202    4.1277    0.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0356    1.5401    0.7984 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876    0.3603    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660    0.4610   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -0.6411   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803   -1.8827    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263   -1.9790    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165   -0.8943    0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291   -1.0230    1.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1275   -0.6794    0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720   -0.1692   -0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5335    0.1482   -0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6791   -0.0376   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9051    0.2695   -0.6836 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5426   -0.5501    1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2790   -0.8665    1.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833   -1.3661    2.8391 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4231   -2.8755   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325   -4.0707   -0.4935 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948   -2.0795   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2245   -0.7653   -0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768    2.3957   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7210    4.1473   -1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661    3.0566   -0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422    1.6512    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315    1.4703   -0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7721   -2.9927    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782   -0.0230   -1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6211    0.5483   -1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4439   -0.6897    1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4950   -2.5518   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9863   -1.8777    0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1289   -0.8695   -1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8830    0.0752   -0.5204 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  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
  9 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 11  6  1  0
 19 13  1  0
 24  8  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  7 29  1  0
 10 30  1  0
 14 31  1  0
 15 32  1  0
 18 33  1  0
 23 34  1  0
 23 35  1  0
 24 36  1  0
 24 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-(2,4-Difluorophenoxy)-5-methylsulfonylamino-1-indanone	HMDB

Chemical Formula

C₁₆H₁₃F₂NO₄S

Average Molecular Weight

353.34

Monoisotopic Molecular Weight

353.053335403

IUPAC Name

N-[6-(2,4-difluorophenoxy)-1-oxo-2,3-dihydro-1H-inden-5-yl]methanesulfonamide

Traditional Name

N-[6-(2,4-difluorophenoxy)-1-oxo-2,3-dihydroinden-5-yl]methanesulfonamide

CAS Registry Number

Not Available

SMILES

CS(=O)(=O)NC1=C(OC2=C(F)C=C(F)C=C2)C=C2C(=O)CCC2=C1

InChI Identifier

InChI=1S/C16H13F2NO4S/c1-24(21,22)19-13-6-9-2-4-14(20)11(9)8-16(13)23-15-5-3-10(17)7-12(15)18/h3,5-8,19H,2,4H2,1H3

InChI Key

CXJONBHNIJFARE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Diarylethers

Alternative Parents

Substituents

Diaryl ether
Indanone
Sulfanilide
Indane
Aryl alkyl ketone
Aryl ketone
Phenoxy compound
Phenol ether
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Organic sulfonic acid amide
Organosulfonic acid amide
Aminosulfonyl compound
Sulfonyl
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Ketone
Organosulfur compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.89	ALOGPS
logP	2	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.03	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.47 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	83.08 m³·mol⁻¹	ChemAxon
Polarizability	32.3 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]+	175.631	30932474
DeepCCS	[M-H]-	173.273	30932474
DeepCCS	[M-2H]-	207.159	30932474
DeepCCS	[M+Na]+	182.387	30932474
AllCCS	[M+H]+	177.1	32859911
AllCCS	[M+H-H2O]+	174.1	32859911
AllCCS	[M+NH4]+	179.8	32859911
AllCCS	[M+Na]+	180.6	32859911
AllCCS	[M-H]-	173.1	32859911
AllCCS	[M+Na-2H]-	172.4	32859911
AllCCS	[M+HCOO]-	171.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Flosulide	CS(=O)(=O)NC1=C(OC2=C(F)C=C(F)C=C2)C=C2C(=O)CCC2=C1	4730.5	Standard polar	33892256
Flosulide	CS(=O)(=O)NC1=C(OC2=C(F)C=C(F)C=C2)C=C2C(=O)CCC2=C1	2850.7	Standard non polar	33892256
Flosulide	CS(=O)(=O)NC1=C(OC2=C(F)C=C(F)C=C2)C=C2C(=O)CCC2=C1	2729.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Flosulide,1TMS,isomer #1	C[Si](C)(C)N(C1=CC2=C(C=C1OC1=CC=C(F)C=C1F)C(=O)CC2)S(C)(=O)=O	2626.4	Semi standard non polar	33892256
Flosulide,1TMS,isomer #1	C[Si](C)(C)N(C1=CC2=C(C=C1OC1=CC=C(F)C=C1F)C(=O)CC2)S(C)(=O)=O	2767.5	Standard non polar	33892256
Flosulide,1TMS,isomer #1	C[Si](C)(C)N(C1=CC2=C(C=C1OC1=CC=C(F)C=C1F)C(=O)CC2)S(C)(=O)=O	3530.1	Standard polar	33892256
Flosulide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC2=C(C=C1OC1=CC=C(F)C=C1F)C(=O)CC2)S(C)(=O)=O	2863.0	Semi standard non polar	33892256
Flosulide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC2=C(C=C1OC1=CC=C(F)C=C1F)C(=O)CC2)S(C)(=O)=O	3026.7	Standard non polar	33892256
Flosulide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC2=C(C=C1OC1=CC=C(F)C=C1F)C(=O)CC2)S(C)(=O)=O	3559.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Flosulide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00c0-1393000000-830f4b539f544c3f5a35	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flosulide 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 - Flosulide 10V, Positive-QTOF	splash10-0udi-0009000000-5320f9aa22afb141690d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flosulide 20V, Positive-QTOF	splash10-0udi-0009000000-1c8bc02ec361fbb51813	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flosulide 40V, Positive-QTOF	splash10-0ab9-1291000000-725c5f34755c7ee2c57e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flosulide 10V, Negative-QTOF	splash10-0udi-0009000000-160a795f49794a134725	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flosulide 20V, Negative-QTOF	splash10-0udi-0059000000-6fe115fe9e96672b6cbf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flosulide 40V, Negative-QTOF	splash10-00or-8896000000-9654fc532162d1281349	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

64378

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71246

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 Flosulide (HMDB0252318)

MOL for HMDB0252318 (Flosulide)

3D MOL for HMDB0252318 (Flosulide)

3D SDF for HMDB0252318 (Flosulide)

3D-SDF for HMDB0252318 (Flosulide)

PDB for HMDB0252318 (Flosulide)

3D PDB for HMDB0252318 (Flosulide)

SMILES for HMDB0252318 (Flosulide)

INCHI for HMDB0252318 (Flosulide)

Structure for HMDB0252318 (Flosulide)

3D Structure for HMDB0252318 (Flosulide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra