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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:12:08 UTC

Update Date

2021-09-26 23:04:49 UTC

HMDB ID

HMDB0252322

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fluazifop

Description

2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid, also known as fluazifop, sodium salt, belongs to the class of organic compounds known as aryloxyphenoxypropionic acids. These are aromatic compounds containing a phenoxypropionic acid that is para-substituted with an aryl group. 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Fluazifop is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fluazifop 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

HMDB0252322
     RDKit          3D
Fluazifop
 35 36  0  0  0  0  0  0  0  0999 V2000
   -4.8028    1.1349    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8030   -0.1943    0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540   -0.8510    0.6963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3546   -0.8400    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328   -2.0323    0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892   -2.0873    0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667   -0.9259    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498   -1.0488    0.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236   -0.5443   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456    0.6830   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4347    1.1583   -0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5233    0.3745   -0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136    0.7931   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6338   -0.1996   -1.6334 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8127    1.8919   -1.8471 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5629    1.2641    0.1273 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2844   -0.8778   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0603   -1.2973    0.1867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275    0.2432    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220    0.2932    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9920   -1.0114    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8465   -2.1905   -0.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2671   -0.5235    0.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3111    1.8880    0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8444    1.4754   -0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2543    0.9693   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9521    0.1946    1.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2312   -2.9153    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -3.0304    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154    1.3510   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5591    2.1377   -1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1717   -1.4851    0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2635    1.1660    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1104    1.2405    0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8457   -0.3310   -0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  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
 17 18  2  0
  7 19  1  0
 19 20  2  0
  2 21  1  0
 21 22  2  0
 21 23  1  0
 20  4  1  0
 18  9  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  5 28  1  0
  6 29  1  0
 10 30  1  0
 11 31  1  0
 17 32  1  0
 19 33  1  0
 20 34  1  0
 23 35  1  0
M  END

  Mrv1652306031606072D          

 23 24  0  0  0  0            999 V2000
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  8  2  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 15  1  0  0  0  0
 19  8  1  0  0  0  0
 19 13  2  0  0  0  0
 20 14  2  0  0  0  0
 21 14  1  0  0  0  0
 22  9  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 23 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252322

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(OC1=CC=C(OC2=NC=C(C=C2)C(F)(F)F)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)

> <INCHI_KEY>
YUVKUEAFAVKILW-UHFFFAOYSA-N

> <FORMULA>
C15H12F3NO4

> <MOLECULAR_WEIGHT>
327.259

> <EXACT_MASS>
327.071842359

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
27.8331395219125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.617242868666666

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.883553511182864

> <JCHEM_PKA_STRONGEST_BASIC>
0.7903284237155419

> <JCHEM_POLAR_SURFACE_AREA>
68.65

> <JCHEM_REFRACTIVITY>
73.47080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluazifop

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252322
     RDKit          3D
Fluazifop
 35 36  0  0  0  0  0  0  0  0999 V2000
   -4.8028    1.1349    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8030   -0.1943    0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540   -0.8510    0.6963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3546   -0.8400    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328   -2.0323    0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892   -2.0873    0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667   -0.9259    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498   -1.0488    0.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236   -0.5443   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456    0.6830   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4347    1.1583   -0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5233    0.3745   -0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136    0.7931   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6338   -0.1996   -1.6334 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8127    1.8919   -1.8471 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5629    1.2641    0.1273 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2844   -0.8778   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0603   -1.2973    0.1867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275    0.2432    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220    0.2932    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9920   -1.0114    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8465   -2.1905   -0.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2671   -0.5235    0.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3111    1.8880    0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8444    1.4754   -0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2543    0.9693   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9521    0.1946    1.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2312   -2.9153    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -3.0304    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154    1.3510   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5591    2.1377   -1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1717   -1.4851    0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2635    1.1660    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1104    1.2405    0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8457   -0.3310   -0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  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
 17 18  2  0
  7 19  1  0
 19 20  2  0
  2 21  1  0
 21 22  2  0
 21 23  1  0
 20  4  1  0
 18  9  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  5 28  1  0
  6 29  1  0
 10 30  1  0
 11 31  1  0
 17 32  1  0
 19 33  1  0
 20 34  1  0
 23 35  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   16  F   UNK     0       6.668  -3.850   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0       8.208  -2.310   0.000  0.00  0.00           F+0
HETATM   18  F   UNK     0       5.128  -2.310   0.000  0.00  0.00           F+0
HETATM   19  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      13.337  10.780   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      14.670   8.470   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    7   10                                                       
CONECT    3    5   11                                                       
CONECT    4    6   11                                                       
CONECT    5    3   12                                                       
CONECT    6    4   12                                                       
CONECT    7    2   13                                                       
CONECT    8   10   19                                                       
CONECT    9    1   14   22                                                  
CONECT   10    2    8   15                                                  
CONECT   11    3    4   22                                                  
CONECT   12    5    6   23                                                  
CONECT   13    7   19   23                                                  
CONECT   14    9   20   21                                                  
CONECT   15   10   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15                                                            
CONECT   19    8   13                                                       
CONECT   20   14                                                            
CONECT   21   14                                                            
CONECT   22    9   11                                                       
CONECT   23   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0252322
HETATM    1  C1  UNL     1      -4.803   1.135   0.003  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.803  -0.194   0.792  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.654  -0.851   0.696  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.355  -0.840   0.595  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.633  -2.032   0.721  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.289  -2.087   0.613  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.467  -0.926   0.363  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.750  -1.049   0.277  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.924  -0.544  -0.049  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.146   0.683  -0.609  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.435   1.158  -0.925  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.523   0.375  -0.669  1.00  0.00           C  
HETATM   13  C11 UNL     1       6.914   0.793  -0.985  1.00  0.00           C  
HETATM   14  F1  UNL     1       7.634  -0.200  -1.633  1.00  0.00           F  
HETATM   15  F2  UNL     1       6.813   1.892  -1.847  1.00  0.00           F  
HETATM   16  F3  UNL     1       7.563   1.264   0.127  1.00  0.00           F  
HETATM   17  C12 UNL     1       5.284  -0.878  -0.101  1.00  0.00           C  
HETATM   18  N1  UNL     1       4.060  -1.297   0.187  1.00  0.00           N  
HETATM   19  C13 UNL     1      -0.228   0.243   0.235  1.00  0.00           C  
HETATM   20  C14 UNL     1      -1.622   0.293   0.350  1.00  0.00           C  
HETATM   21  C15 UNL     1      -5.992  -1.011   0.424  1.00  0.00           C  
HETATM   22  O3  UNL     1      -5.847  -2.190  -0.007  1.00  0.00           O  
HETATM   23  O4  UNL     1      -7.267  -0.523   0.535  1.00  0.00           O  
HETATM   24  H1  UNL     1      -4.311   1.888   0.618  1.00  0.00           H  
HETATM   25  H2  UNL     1      -5.844   1.475  -0.144  1.00  0.00           H  
HETATM   26  H3  UNL     1      -4.254   0.969  -0.924  1.00  0.00           H  
HETATM   27  H4  UNL     1      -4.952   0.195   1.859  1.00  0.00           H  
HETATM   28  H5  UNL     1      -2.231  -2.915   0.940  1.00  0.00           H  
HETATM   29  H6  UNL     1       0.220  -3.030   0.703  1.00  0.00           H  
HETATM   30  H7  UNL     1       2.315   1.351  -0.862  1.00  0.00           H  
HETATM   31  H8  UNL     1       4.559   2.138  -1.344  1.00  0.00           H  
HETATM   32  H9  UNL     1       6.172  -1.485   0.070  1.00  0.00           H  
HETATM   33  H10 UNL     1       0.263   1.166   0.035  1.00  0.00           H  
HETATM   34  H11 UNL     1      -2.110   1.241   0.221  1.00  0.00           H  
HETATM   35  H12 UNL     1      -7.846  -0.331  -0.266  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   21   27
CONECT    3    4
CONECT    4    5    5   20
CONECT    5    6   28
CONECT    6    7    7   29
CONECT    7    8   19
CONECT    8    9
CONECT    9   10   10   18
CONECT   10   11   30
CONECT   11   12   12   31
CONECT   12   13   17
CONECT   13   14   15   16
CONECT   17   18   18   32
CONECT   19   20   20   33
CONECT   20   34
CONECT   21   22   22   23
CONECT   23   35
END

HMDB0252322
     RDKit          3D
Fluazifop
 35 36  0  0  0  0  0  0  0  0999 V2000
   -4.8028    1.1349    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8030   -0.1943    0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540   -0.8510    0.6963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3546   -0.8400    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328   -2.0323    0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892   -2.0873    0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667   -0.9259    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498   -1.0488    0.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236   -0.5443   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456    0.6830   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4347    1.1583   -0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5233    0.3745   -0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136    0.7931   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6338   -0.1996   -1.6334 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8127    1.8919   -1.8471 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5629    1.2641    0.1273 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2844   -0.8778   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0603   -1.2973    0.1867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275    0.2432    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220    0.2932    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9920   -1.0114    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8465   -2.1905   -0.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2671   -0.5235    0.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3111    1.8880    0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8444    1.4754   -0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2543    0.9693   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9521    0.1946    1.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2312   -2.9153    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -3.0304    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154    1.3510   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5591    2.1377   -1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1717   -1.4851    0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2635    1.1660    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1104    1.2405    0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8457   -0.3310   -0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  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
 17 18  2  0
  7 19  1  0
 19 20  2  0
  2 21  1  0
 21 22  2  0
 21 23  1  0
 20  4  1  0
 18  9  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  5 28  1  0
  6 29  1  0
 10 30  1  0
 11 31  1  0
 17 32  1  0
 19 33  1  0
 20 34  1  0
 23 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate	Generator
Fluazifop, (+-)-isomer	MeSH
Fluazifop, sodium salt	MeSH

Chemical Formula

C₁₅H₁₂F₃NO₄

Average Molecular Weight

327.259

Monoisotopic Molecular Weight

327.071842359

IUPAC Name

2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid

Traditional Name

fluazifop

CAS Registry Number

Not Available

SMILES

CC(OC1=CC=C(OC2=NC=C(C=C2)C(F)(F)F)C=C1)C(O)=O

InChI Identifier

InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)

InChI Key

YUVKUEAFAVKILW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryloxyphenoxypropionic acids. These are aromatic compounds containing a phenoxypropionic acid that is para-substituted with an aryl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

2-phenoxypropionic acids

Direct Parent

Aryloxyphenoxypropionic acids

Alternative Parents

Substituents

Aryloxyphenoxypropionic acid
Diaryl ether
Phenoxyacetate
Phenoxy compound
Phenol ether
Alkyl aryl ether
Pyridine
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Organonitrogen compound
Organofluoride
Organohalogen compound
Alkyl halide
Organic oxygen compound
Alkyl fluoride
Organooxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

organofluorine compound (CHEBI:83598 )
aromatic ether (CHEBI:83598 )
monocarboxylic acid (CHEBI:83598 )
Phenoxy herbicides (C18527 )

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	3.44	ALOGPS
logP	3.62	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	2.88	ChemAxon
pKa (Strongest Basic)	0.79	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.65 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	73.47 m³·mol⁻¹	ChemAxon
Polarizability	27.83 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]+	169.406	30932474
DeepCCS	[M-H]-	167.048	30932474
DeepCCS	[M-2H]-	200.22	30932474
DeepCCS	[M+Na]+	175.499	30932474
AllCCS	[M+H]+	172.3	32859911
AllCCS	[M+H-H2O]+	169.1	32859911
AllCCS	[M+NH4]+	175.2	32859911
AllCCS	[M+Na]+	176.0	32859911
AllCCS	[M-H]-	171.9	32859911
AllCCS	[M+Na-2H]-	171.3	32859911
AllCCS	[M+HCOO]-	170.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fluazifop	CC(OC1=CC=C(OC2=NC=C(C=C2)C(F)(F)F)C=C1)C(O)=O	2586.3	Standard polar	33892256
Fluazifop	CC(OC1=CC=C(OC2=NC=C(C=C2)C(F)(F)F)C=C1)C(O)=O	2138.7	Standard non polar	33892256
Fluazifop	CC(OC1=CC=C(OC2=NC=C(C=C2)C(F)(F)F)C=C1)C(O)=O	1996.0	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 - Fluazifop GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-2391000000-37b872e884635f4f720a	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluazifop GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluazifop GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluazifop GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fluazifop 15V, Negative-QTOF	splash10-0ufr-0097000000-f5416dd3a29a71f0a678	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fluazifop 30V, Negative-QTOF	splash10-0udi-0090000000-8464397cd1e14c9069d5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fluazifop 15V, Positive-QTOF	splash10-004i-0009000000-9ec018667c4b4e78b22c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fluazifop 45V, Positive-QTOF	splash10-0kai-1090000000-08d9ef4f6224f7b58901	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fluazifop 35V, Positive-QTOF	splash10-001i-0090000000-8e8c310689f2e7551e5e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fluazifop 90V, Positive-QTOF	splash10-0hi6-3940000000-63e2695fed23125d7bb4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fluazifop 45V, Positive-QTOF	splash10-0kai-1090000000-11572bee83f46a64b739	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fluazifop 30V, Positive-QTOF	splash10-0059-0098000000-3da371cd8761fa7b53f0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fluazifop 60V, Positive-QTOF	splash10-0kbu-2190000000-a0ca7661bd777d1532a8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fluazifop 75V, Positive-QTOF	splash10-0fvu-4590000000-b84d0888b7d67d76497c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fluazifop 15V, Positive-QTOF	splash10-004i-0009000000-f5142961c28725c61848	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fluazifop 35V, Positive-QTOF	splash10-001i-0090000000-5098ecebe2ca583e49b8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fluazifop 30V, Positive-QTOF	splash10-0059-0098000000-23e0e41e9af1f170e5d3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fluazifop 90V, Positive-QTOF	splash10-0hi6-3950000000-7e92f4ad6e779c8e630a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fluazifop 60V, Positive-QTOF	splash10-0kbu-2190000000-a51cef8e21f36c059019	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fluazifop 75V, Positive-QTOF	splash10-0fbl-4590000000-955c527c57f548387a96	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fluazifop 15V, Negative-QTOF	splash10-0ufr-0097000000-f752a4f9e60b7488578b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fluazifop 30V, Negative-QTOF	splash10-0udi-0090000000-7bcf28694cc32f33392d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fluazifop 35V, Negative-QTOF	splash10-0udi-0090000000-9017e958bec356cb0a4b	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluazifop 10V, Positive-QTOF	splash10-01t9-0019000000-7115c0045d1b001c824c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluazifop 20V, Positive-QTOF	splash10-0a4i-3293000000-df265b05519b9f45b14b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluazifop 40V, Positive-QTOF	splash10-004i-9470000000-cc8ae86bc74bedec9d98	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluazifop 10V, Negative-QTOF	splash10-004i-0019000000-de09c04c70f8863bb629	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluazifop 20V, Negative-QTOF	splash10-0ufr-0197000000-17d2cadf02a64746ad14	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluazifop 40V, Negative-QTOF	splash10-0a59-0910000000-0f2ba3e939bd2d6d3d04	2019-02-23	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

Not Available

KEGG Compound ID

C18527

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91701

PDB ID

Not Available

ChEBI ID

83598

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 Fluazifop (HMDB0252322)

MOL for HMDB0252322 (Fluazifop)

3D MOL for HMDB0252322 (Fluazifop)

3D SDF for HMDB0252322 (Fluazifop)

3D-SDF for HMDB0252322 (Fluazifop)

PDB for HMDB0252322 (Fluazifop)

3D PDB for HMDB0252322 (Fluazifop)

SMILES for HMDB0252322 (Fluazifop)

INCHI for HMDB0252322 (Fluazifop)

Structure for HMDB0252322 (Fluazifop)

3D Structure for HMDB0252322 (Fluazifop)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra