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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:12:40 UTC

Update Date

2021-09-26 23:04:50 UTC

HMDB ID

HMDB0252330

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Flufenacet

Description

Flufenacet, also known as thiafluamide, belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. Based on a literature review very few articles have been published on Flufenacet. This compound has been identified in human blood as reported by (PMID: 31557052 ). Flufenacet is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Flufenacet 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

HMDB0252330
     RDKit          3D
Flufenacet
 37 38  0  0  0  0  0  0  0  0999 V2000
   -1.7205   -2.7423    1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1325   -1.6392    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057   -2.1422   -1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2920   -0.4915    0.0338 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0774   -0.6474   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828    0.3286   -0.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313   -1.8211    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472   -1.7401   -0.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505   -0.8038   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832    0.2259   -1.3133 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3677    0.9808   -1.1051 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1803    0.7694   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4065    1.5645    0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4453    0.6584    0.4286 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6679    2.4619   -0.7166 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1928    2.1872    1.4747 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699   -0.5954    0.6227 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219    0.7960    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572    1.9621   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9918    3.2065   -0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481    3.2978    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8478    4.5409    0.1224 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8755    2.1815    0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2230    0.9610    0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6244   -3.0563    1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4817   -3.6992    0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372   -2.4039    1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2119   -1.4049    0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2590   -2.7202   -1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4065   -1.2624   -1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -2.7206   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4811   -2.7836   -0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214   -1.8611    1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487    1.9552   -0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4647    4.0732   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8806    2.2705    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461    0.1137    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 12 17  1  0
  4 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17  9  1  0
 24 18  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  7 32  1  0
  7 33  1  0
 19 34  1  0
 20 35  1  0
 23 36  1  0
 24 37  1  0
M  END

 
  Mrv0541 09261217592D          
 
 24 25  0  0  0  0            999 V2000
   13.7373  -10.3427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9799  -11.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8048  -11.1442    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0720  -10.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4122   -9.8683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4856  -11.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6776  -11.6921    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8137  -12.5587    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9023  -12.4556    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7778   -9.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4923  -10.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2067   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9212  -10.3537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2067   -9.1161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6269   -9.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3272  -10.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0417   -9.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0417   -9.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3414   -8.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6269   -9.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7644   -8.6956    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9212  -11.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6270  -11.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1980  -11.5962    0.0000 C   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  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  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
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252330

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)N(C(=O)COC1=NN=C(S1)C(F)(F)F)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3

> <INCHI_KEY>
IANUJLZYFUDJIH-UHFFFAOYSA-N

> <FORMULA>
C14H13F4N3O2S

> <MOLECULAR_WEIGHT>
363.331

> <EXACT_MASS>
363.066460185

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.453444430449856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-fluorophenyl)-N-(propan-2-yl)-2-{[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy}acetamide

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.2227001976666667

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.575796702066459

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9694741932243445

> <JCHEM_POLAR_SURFACE_AREA>
55.32000000000001

> <JCHEM_REFRACTIVITY>
79.63820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluthiamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252330
     RDKit          3D
Flufenacet
 37 38  0  0  0  0  0  0  0  0999 V2000
   -1.7205   -2.7423    1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1325   -1.6392    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057   -2.1422   -1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2920   -0.4915    0.0338 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0774   -0.6474   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828    0.3286   -0.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313   -1.8211    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472   -1.7401   -0.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505   -0.8038   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832    0.2259   -1.3133 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3677    0.9808   -1.1051 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1803    0.7694   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4065    1.5645    0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4453    0.6584    0.4286 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6679    2.4619   -0.7166 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1928    2.1872    1.4747 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699   -0.5954    0.6227 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219    0.7960    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572    1.9621   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9918    3.2065   -0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481    3.2978    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8478    4.5409    0.1224 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8755    2.1815    0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2230    0.9610    0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6244   -3.0563    1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4817   -3.6992    0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372   -2.4039    1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2119   -1.4049    0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2590   -2.7202   -1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4065   -1.2624   -1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -2.7206   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4811   -2.7836   -0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214   -1.8611    1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487    1.9552   -0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4647    4.0732   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8806    2.2705    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461    0.1137    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 12 17  1  0
  4 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17  9  1  0
 24 18  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  7 32  1  0
  7 33  1  0
 19 34  1  0
 20 35  1  0
 23 36  1  0
 24 37  1  0
M  END

HEADER    PROTEIN                                 26-SEP-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-SEP-12         0                                  
HETATM    1  N   UNK     0      25.643 -19.306   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      26.096 -20.778   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0      27.636 -20.802   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0      28.134 -19.346   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      26.903 -18.421   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      25.173 -22.007   0.000  0.00  0.00           C+0
HETATM    7  F   UNK     0      23.665 -21.825   0.000  0.00  0.00           F+0
HETATM    8  F   UNK     0      25.786 -23.443   0.000  0.00  0.00           F+0
HETATM    9  F   UNK     0      24.084 -23.250   0.000  0.00  0.00           F+0
HETATM   10  O   UNK     0      29.452 -18.557   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      30.786 -19.327   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.119 -18.557   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      33.453 -19.327   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      32.119 -17.017   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      34.770 -18.566   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.077 -19.321   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.411 -18.551   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.411 -17.011   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.104 -16.256   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.770 -17.026   0.000  0.00  0.00           C+0
HETATM   21  F   UNK     0      38.760 -16.232   0.000  0.00  0.00           F+0
HETATM   22  C   UNK     0      33.453 -20.867   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      34.770 -21.627   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      32.103 -21.646   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    1                                                       
CONECT    6    2    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    4   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12   15   22                                                  
CONECT   14   12                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18                                                            
CONECT   22   13   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0252330
HETATM    1  C1  UNL     1      -1.720  -2.742   1.060  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.133  -1.639   0.166  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.306  -2.142  -1.317  1.00  0.00           C  
HETATM    4  N1  UNL     1      -1.292  -0.491   0.034  1.00  0.00           N  
HETATM    5  C4  UNL     1       0.077  -0.647  -0.217  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.683   0.329  -0.791  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.931  -1.821   0.102  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.147  -1.740  -0.542  1.00  0.00           O  
HETATM    9  C6  UNL     1       3.151  -0.804  -0.487  1.00  0.00           C  
HETATM   10  N2  UNL     1       3.383   0.226  -1.313  1.00  0.00           N  
HETATM   11  N3  UNL     1       4.368   0.981  -1.105  1.00  0.00           N  
HETATM   12  C7  UNL     1       5.180   0.769  -0.078  1.00  0.00           C  
HETATM   13  C8  UNL     1       6.407   1.565   0.291  1.00  0.00           C  
HETATM   14  F1  UNL     1       7.445   0.658   0.429  1.00  0.00           F  
HETATM   15  F2  UNL     1       6.668   2.462  -0.717  1.00  0.00           F  
HETATM   16  F3  UNL     1       6.193   2.187   1.475  1.00  0.00           F  
HETATM   17  S1  UNL     1       4.470  -0.595   0.623  1.00  0.00           S  
HETATM   18  C9  UNL     1      -1.922   0.796   0.049  1.00  0.00           C  
HETATM   19  C10 UNL     1      -1.357   1.962  -0.410  1.00  0.00           C  
HETATM   20  C11 UNL     1      -1.992   3.206  -0.394  1.00  0.00           C  
HETATM   21  C12 UNL     1      -3.248   3.298   0.102  1.00  0.00           C  
HETATM   22  F4  UNL     1      -3.848   4.541   0.122  1.00  0.00           F  
HETATM   23  C13 UNL     1      -3.876   2.182   0.573  1.00  0.00           C  
HETATM   24  C14 UNL     1      -3.223   0.961   0.550  1.00  0.00           C  
HETATM   25  H1  UNL     1      -2.624  -3.056   1.700  1.00  0.00           H  
HETATM   26  H2  UNL     1      -1.482  -3.699   0.522  1.00  0.00           H  
HETATM   27  H3  UNL     1      -0.937  -2.404   1.771  1.00  0.00           H  
HETATM   28  H4  UNL     1      -3.212  -1.405   0.391  1.00  0.00           H  
HETATM   29  H5  UNL     1      -3.259  -2.720  -1.414  1.00  0.00           H  
HETATM   30  H6  UNL     1      -2.406  -1.262  -1.985  1.00  0.00           H  
HETATM   31  H7  UNL     1      -1.429  -2.721  -1.591  1.00  0.00           H  
HETATM   32  H8  UNL     1       0.481  -2.784  -0.205  1.00  0.00           H  
HETATM   33  H9  UNL     1       1.121  -1.861   1.236  1.00  0.00           H  
HETATM   34  H10 UNL     1      -0.349   1.955  -0.835  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.465   4.073  -0.774  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.881   2.270   0.942  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.746   0.114   0.955  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    4   28
CONECT    3   29   30   31
CONECT    4    5   18
CONECT    5    6    6    7
CONECT    7    8   32   33
CONECT    8    9
CONECT    9   10   10   17
CONECT   10   11
CONECT   11   12   12
CONECT   12   13   17
CONECT   13   14   15   16
CONECT   18   19   19   24
CONECT   19   20   34
CONECT   20   21   21   35
CONECT   21   22   23
CONECT   23   24   24   36
CONECT   24   37
END

HMDB0252330
     RDKit          3D
Flufenacet
 37 38  0  0  0  0  0  0  0  0999 V2000
   -1.7205   -2.7423    1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1325   -1.6392    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057   -2.1422   -1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2920   -0.4915    0.0338 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0774   -0.6474   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828    0.3286   -0.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313   -1.8211    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472   -1.7401   -0.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505   -0.8038   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832    0.2259   -1.3133 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3677    0.9808   -1.1051 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1803    0.7694   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4065    1.5645    0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4453    0.6584    0.4286 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6679    2.4619   -0.7166 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1928    2.1872    1.4747 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699   -0.5954    0.6227 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219    0.7960    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572    1.9621   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9918    3.2065   -0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481    3.2978    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8478    4.5409    0.1224 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8755    2.1815    0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2230    0.9610    0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6244   -3.0563    1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4817   -3.6992    0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372   -2.4039    1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2119   -1.4049    0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2590   -2.7202   -1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4065   -1.2624   -1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -2.7206   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4811   -2.7836   -0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214   -1.8611    1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487    1.9552   -0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4647    4.0732   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8806    2.2705    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461    0.1137    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 12 17  1  0
  4 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17  9  1  0
 24 18  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  7 32  1  0
  7 33  1  0
 19 34  1  0
 20 35  1  0
 23 36  1  0
 24 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4'-Fluoro-N-isopropyl-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yloxy]acetanilide	ChEBI
Thiafluamide	ChEBI
N-(4-Fluorophenyl)-N-(1-methylethyl)-2-((5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl)oxy)acetamide	MeSH

Chemical Formula

C₁₄H₁₃F₄N₃O₂S

Average Molecular Weight

363.331

Monoisotopic Molecular Weight

363.066460185

IUPAC Name

N-(4-fluorophenyl)-N-(propan-2-yl)-2-{[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy}acetamide

Traditional Name

fluthiamide

CAS Registry Number

Not Available

SMILES

CC(C)N(C(=O)COC1=NN=C(S1)C(F)(F)F)C1=CC=C(F)C=C1

InChI Identifier

InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3

InChI Key

IANUJLZYFUDJIH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Anilides

Alternative Parents

Substituents

Anilide
Alkyl aryl ether
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Azole
Heteroaromatic compound
Thiadiazole
Tertiary carboxylic acid amide
Carboxamide group
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Organic nitrogen compound
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alkyl halide
Alkyl fluoride
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

thiadiazoles (CHEBI:81920 )
aromatic amide (CHEBI:81920 )
monofluorobenzenes (CHEBI:81920 )
Anilide herbicides (C18731 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0252330)

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	3.1	ALOGPS
logP	3.22	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.58	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.32 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	79.64 m³·mol⁻¹	ChemAxon
Polarizability	30.45 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	183.424	30932474
DeepCCS	[M-H]-	181.066	30932474
DeepCCS	[M-2H]-	215.285	30932474
DeepCCS	[M+Na]+	190.725	30932474
AllCCS	[M+H]+	179.3	32859911
AllCCS	[M+H-H2O]+	176.4	32859911
AllCCS	[M+NH4]+	181.9	32859911
AllCCS	[M+Na]+	182.7	32859911
AllCCS	[M-H]-	175.3	32859911
AllCCS	[M+Na-2H]-	175.0	32859911
AllCCS	[M+HCOO]-	174.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Flufenacet	CC(C)N(C(=O)COC1=NN=C(S1)C(F)(F)F)C1=CC=C(F)C=C1	2536.9	Standard polar	33892256
Flufenacet	CC(C)N(C(=O)COC1=NN=C(S1)C(F)(F)F)C1=CC=C(F)C=C1	2095.7	Standard non polar	33892256
Flufenacet	CC(C)N(C(=O)COC1=NN=C(S1)C(F)(F)F)C1=CC=C(F)C=C1	1992.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Flufenacet GC-MS (Non-derivatized) - 70eV, Positive	splash10-0iki-3903000000-4263585cbd643a9c7e2c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flufenacet 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 - Flufenacet 75V, Positive-QTOF	splash10-00fr-1900000000-084c134d99e7915a32d8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flufenacet 60V, Positive-QTOF	splash10-0fk9-0900000000-34628cab0cf0b4ce6d8f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flufenacet 75V, Positive-QTOF	splash10-00di-1900000000-6ba6acefc62967fc8ce2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flufenacet 60V, Positive-QTOF	splash10-00di-0900000000-ce4e1c83cb8d8e2635bd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flufenacet 45V, Positive-QTOF	splash10-0uk9-0900000000-d3745649c24f489d5d4f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flufenacet 90V, Positive-QTOF	splash10-00fs-2900000000-76eef63e336231e7a8f3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flufenacet 30V, Positive-QTOF	splash10-0udi-0900000000-0f90c913c0a6f45cc3a7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flufenacet 35V, Positive-QTOF	splash10-0udl-0900000000-b34e34f3992e23f85da0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flufenacet 40V, Positive-QTOF	splash10-0uk9-0900000000-2840cde194211489b7ce	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flufenacet 50V, Positive-QTOF	splash10-0fk9-0900000000-4efc9d16254e4914aca9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flufenacet 20V, Positive-QTOF	splash10-0udi-0900000000-4ddd5736aee6726d7a4e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flufenacet 40V, Positive-QTOF	splash10-0uk9-0900000000-9953b33bd6db0e9ac98a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flufenacet 30V, Positive-QTOF	splash10-0udi-0900000000-7e0c95c0d5c0dc0aad9b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flufenacet 35V, Positive-QTOF	splash10-0006-0900000000-ed952cde4d3c07a5006a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flufenacet 75V, Positive-QTOF	splash10-00di-1900000000-09bcf0d2259bca3eeb41	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flufenacet 10V, Positive-QTOF	splash10-0006-0902000000-4f36ba4c74ce78ff86f0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flufenacet 15V, Positive-QTOF	splash10-0006-0900000000-9f855d9d803cb237ad5d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flufenacet 35V, Positive-QTOF	splash10-0006-0900000000-c4f5a1e9799f83cfc3db	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flufenacet 15V, Positive-QTOF	splash10-0006-0900000000-4f773d8f0a9dfba9e7ef	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flufenacet 10V, Positive-QTOF	splash10-03di-0339000000-a1c692043f1a67db27d7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flufenacet 20V, Positive-QTOF	splash10-03dl-0935000000-4b5746334f352e2ecc02	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flufenacet 40V, Positive-QTOF	splash10-0zgi-3910000000-ec5d26ca94fff048c7e7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flufenacet 10V, Negative-QTOF	splash10-03di-0629000000-6d6a4877223dae838465	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flufenacet 20V, Negative-QTOF	splash10-001i-2590000000-ad07d71aa40263f28ccb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flufenacet 40V, Negative-QTOF	splash10-001i-5910000000-b8f1b2dc0276f2dfba44	2016-08-03	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

77944

KEGG Compound ID

C18731

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Flufenacet

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

81920

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 Flufenacet (HMDB0252330)

MOL for HMDB0252330 (Flufenacet)

3D MOL for HMDB0252330 (Flufenacet)

3D SDF for HMDB0252330 (Flufenacet)

3D-SDF for HMDB0252330 (Flufenacet)

PDB for HMDB0252330 (Flufenacet)

3D PDB for HMDB0252330 (Flufenacet)

SMILES for HMDB0252330 (Flufenacet)

INCHI for HMDB0252330 (Flufenacet)

Structure for HMDB0252330 (Flufenacet)

3D Structure for HMDB0252330 (Flufenacet)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra