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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:03:36 UTC

Update Date

2021-09-26 23:04:38 UTC

HMDB ID

HMDB0252210

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fenoxaprop

Description

Fenoxaprop 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. Based on a literature review very few articles have been published on Fenoxaprop. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fenoxaprop is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fenoxaprop 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

HMDB0252210
     RDKit          3D
Fenoxaprop
 35 37  0  0  0  0  0  0  0  0999 V2000
   -5.9264   -0.0390    0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5981    0.6797    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5977   -0.1594    1.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325   -0.5396    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092   -0.1463   -0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7964   -0.5949   -1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267   -1.4494   -0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.8828   -1.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   -1.2285   -1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9662   -0.3461   -1.9189 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1336    0.0709   -1.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1229    0.9509   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2285    1.1318   -1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3624    0.4539    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7655    0.6758    1.2316 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3945   -0.4135    0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708   -0.6050   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242   -1.3662   -0.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3936   -1.8456    0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873   -1.4056    1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7823    1.8829    1.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6516    2.7185    1.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0067    2.0883    2.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7388   -0.9578   -0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3884   -0.2597    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5814    0.6109   -0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3228    1.0340   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280    0.5181   -1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4927   -0.2640   -2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155    1.4797   -2.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0234    1.8235   -1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019   -0.9441    1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   -2.5278    1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951   -1.7329    2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1238    2.5893    2.3816 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  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  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
 17 11  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
 12 30  1  0
 13 31  1  0
 16 32  1  0
 19 33  1  0
 20 34  1  0
 23 35  1  0
M  END


  Mrv1652306031609442D          

 23 25  0  0  0  0            999 V2000
   -2.4176    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    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  8  1  0  0  0  0
 14 13  2  0  0  0  0
 15  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 18 16  2  0  0  0  0
 19 15  2  0  0  0  0
 20 15  1  0  0  0  0
 21  9  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 22 16  1  0  0  0  0
 23 14  1  0  0  0  0
 23 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252210

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(OC1=CC=C(OC2=NC3=C(O2)C=C(Cl)C=C3)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H12ClNO5/c1-9(15(19)20)21-11-3-5-12(6-4-11)22-16-18-13-7-2-10(17)8-14(13)23-16/h2-9H,1H3,(H,19,20)

> <INCHI_KEY>
MPPOHAUSNPTFAJ-UHFFFAOYSA-N

> <FORMULA>
C16H12ClNO5

> <MOLECULAR_WEIGHT>
333.72

> <EXACT_MASS>
333.0404002

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
31.758513151415443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}propanoic acid

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.997523556

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.299987848074657

> <JCHEM_PKA_STRONGEST_BASIC>
-2.682989991901152

> <JCHEM_POLAR_SURFACE_AREA>
81.79

> <JCHEM_REFRACTIVITY>
80.28370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fenoxaprop

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252210
     RDKit          3D
Fenoxaprop
 35 37  0  0  0  0  0  0  0  0999 V2000
   -5.9264   -0.0390    0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5981    0.6797    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5977   -0.1594    1.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325   -0.5396    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092   -0.1463   -0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7964   -0.5949   -1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267   -1.4494   -0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.8828   -1.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   -1.2285   -1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9662   -0.3461   -1.9189 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1336    0.0709   -1.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1229    0.9509   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2285    1.1318   -1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3624    0.4539    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7655    0.6758    1.2316 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3945   -0.4135    0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708   -0.6050   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242   -1.3662   -0.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3936   -1.8456    0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873   -1.4056    1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7823    1.8829    1.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6516    2.7185    1.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0067    2.0883    2.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7388   -0.9578   -0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3884   -0.2597    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5814    0.6109   -0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3228    1.0340   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280    0.5181   -1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4927   -0.2640   -2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155    1.4797   -2.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0234    1.8235   -1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019   -0.9441    1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   -2.5278    1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951   -1.7329    2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1238    2.5893    2.3816 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  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  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
 17 11  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
 12 30  1  0
 13 31  1  0
 16 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      -4.513   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.203   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.107   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.433   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.877   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.743   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.433   4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.107   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.513   7.438   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0       8.788  -0.770   0.000  0.00  0.00          Cl+0
HETATM   18  N   UNK     0       3.322   2.016   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0      -6.053   7.438   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.743   8.772   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.203   6.105   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.877   0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.322  -0.476   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   14                                                       
CONECT    9    1   15   21                                                  
CONECT   10    2    8   17                                                  
CONECT   11    3    4   21                                                  
CONECT   12    5    6   22                                                  
CONECT   13    7   14   18                                                  
CONECT   14    8   13   23                                                  
CONECT   15    9   19   20                                                  
CONECT   16   18   22   23                                                  
CONECT   17   10                                                            
CONECT   18   13   16                                                       
CONECT   19   15                                                            
CONECT   20   15                                                            
CONECT   21    9   11                                                       
CONECT   22   12   16                                                       
CONECT   23   14   16                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0252210
HETATM    1  C1  UNL     1      -5.926  -0.039   0.370  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.598   0.680   0.552  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.598  -0.159   1.019  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.432  -0.540   0.405  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.009  -0.146  -0.845  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.796  -0.595  -1.382  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.027  -1.449  -0.684  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.228  -1.883  -1.236  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.421  -1.228  -1.079  1.00  0.00           C  
HETATM   10  N1  UNL     1       2.966  -0.346  -1.919  1.00  0.00           N  
HETATM   11  C8  UNL     1       4.134   0.071  -1.416  1.00  0.00           C  
HETATM   12  C9  UNL     1       5.123   0.951  -1.812  1.00  0.00           C  
HETATM   13  C10 UNL     1       6.228   1.132  -1.001  1.00  0.00           C  
HETATM   14  C11 UNL     1       6.362   0.454   0.191  1.00  0.00           C  
HETATM   15 CL1  UNL     1       7.766   0.676   1.232  1.00  0.00          CL  
HETATM   16  C12 UNL     1       5.394  -0.414   0.589  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.271  -0.605  -0.223  1.00  0.00           C  
HETATM   18  O3  UNL     1       3.224  -1.366  -0.069  1.00  0.00           O  
HETATM   19  C14 UNL     1      -0.394  -1.846   0.568  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.587  -1.406   1.099  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.782   1.883   1.386  1.00  0.00           C  
HETATM   22  O4  UNL     1      -5.652   2.719   1.068  1.00  0.00           O  
HETATM   23  O5  UNL     1      -4.007   2.088   2.505  1.00  0.00           O  
HETATM   24  H1  UNL     1      -5.739  -0.958  -0.213  1.00  0.00           H  
HETATM   25  H2  UNL     1      -6.388  -0.260   1.360  1.00  0.00           H  
HETATM   26  H3  UNL     1      -6.581   0.611  -0.246  1.00  0.00           H  
HETATM   27  H4  UNL     1      -4.323   1.034  -0.464  1.00  0.00           H  
HETATM   28  H5  UNL     1      -2.628   0.518  -1.411  1.00  0.00           H  
HETATM   29  H6  UNL     1      -0.493  -0.264  -2.373  1.00  0.00           H  
HETATM   30  H7  UNL     1       5.016   1.480  -2.745  1.00  0.00           H  
HETATM   31  H8  UNL     1       7.023   1.823  -1.295  1.00  0.00           H  
HETATM   32  H9  UNL     1       5.502  -0.944   1.524  1.00  0.00           H  
HETATM   33  H10 UNL     1       0.268  -2.528   1.120  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.895  -1.733   2.087  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.124   2.589   2.382  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
CONECT   11   12   12   17
CONECT   12   13   30
CONECT   13   14   14   31
CONECT   14   15   16
CONECT   16   17   17   32
CONECT   17   18
CONECT   19   20   20   33
CONECT   20   34
CONECT   21   22   22   23
CONECT   23   35
END

HMDB0252210
     RDKit          3D
Fenoxaprop
 35 37  0  0  0  0  0  0  0  0999 V2000
   -5.9264   -0.0390    0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5981    0.6797    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5977   -0.1594    1.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325   -0.5396    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092   -0.1463   -0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7964   -0.5949   -1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267   -1.4494   -0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -1.8828   -1.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   -1.2285   -1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9662   -0.3461   -1.9189 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1336    0.0709   -1.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1229    0.9509   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2285    1.1318   -1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3624    0.4539    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7655    0.6758    1.2316 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3945   -0.4135    0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708   -0.6050   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242   -1.3662   -0.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3936   -1.8456    0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873   -1.4056    1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7823    1.8829    1.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6516    2.7185    1.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0067    2.0883    2.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7388   -0.9578   -0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3884   -0.2597    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5814    0.6109   -0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3228    1.0340   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280    0.5181   -1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4927   -0.2640   -2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155    1.4797   -2.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0234    1.8235   -1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019   -0.9441    1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   -2.5278    1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951   -1.7329    2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1238    2.5893    2.3816 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  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  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
 17 11  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
 12 30  1  0
 13 31  1  0
 16 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-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}propanoate	Generator

Chemical Formula

C₁₆H₁₂ClNO₅

Average Molecular Weight

333.72

Monoisotopic Molecular Weight

333.0404002

IUPAC Name

2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}propanoic acid

Traditional Name

fenoxaprop

CAS Registry Number

Not Available

SMILES

CC(OC1=CC=C(OC2=NC3=C(O2)C=C(Cl)C=C3)C=C1)C(O)=O

InChI Identifier

InChI=1S/C16H12ClNO5/c1-9(15(19)20)21-11-3-5-12(6-4-11)22-16-18-13-7-2-10(17)8-14(13)23-16/h2-9H,1H3,(H,19,20)

InChI Key

MPPOHAUSNPTFAJ-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
Benzoxazole
Phenoxy compound
Phenol ether
Alkyl aryl ether
Aryl chloride
Aryl halide
Azole
Heteroaromatic compound
Oxazole
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Ether
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	3.66	ALOGPS
logP	4	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.3	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	81.79 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	80.28 m³·mol⁻¹	ChemAxon
Polarizability	31.76 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]+	173.152	30932474
DeepCCS	[M-H]-	170.794	30932474
DeepCCS	[M-2H]-	203.969	30932474
DeepCCS	[M+Na]+	179.246	30932474
AllCCS	[M+H]+	173.8	32859911
AllCCS	[M+H-H2O]+	170.8	32859911
AllCCS	[M+NH4]+	176.6	32859911
AllCCS	[M+Na]+	177.4	32859911
AllCCS	[M-H]-	173.3	32859911
AllCCS	[M+Na-2H]-	172.5	32859911
AllCCS	[M+HCOO]-	171.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fenoxaprop	CC(OC1=CC=C(OC2=NC3=C(O2)C=C(Cl)C=C3)C=C1)C(O)=O	4203.3	Standard polar	33892256
Fenoxaprop	CC(OC1=CC=C(OC2=NC3=C(O2)C=C(Cl)C=C3)C=C1)C(O)=O	2759.3	Standard non polar	33892256
Fenoxaprop	CC(OC1=CC=C(OC2=NC3=C(O2)C=C(Cl)C=C3)C=C1)C(O)=O	2780.5	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 - Fenoxaprop GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fu-3891000000-ca9011229ce464a18872	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenoxaprop GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenoxaprop GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenoxaprop 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoxaprop 10V, Positive-QTOF	splash10-00lr-0119000000-fdd3059e0022c519eb1b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoxaprop 20V, Positive-QTOF	splash10-096r-3943000000-60491197bcb0dc93486b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoxaprop 40V, Positive-QTOF	splash10-056r-5910000000-1ba4ece11be94036f45a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoxaprop 10V, Negative-QTOF	splash10-001i-0009000000-6d73dec0c68748c34dd2	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoxaprop 20V, Negative-QTOF	splash10-03di-0397000000-b79c5c200837b3b5337f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoxaprop 40V, Negative-QTOF	splash10-0a4i-1910000000-845e79c19a1c757f34d7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoxaprop 10V, Positive-QTOF	splash10-001i-0019000000-f6b01d8cb76b1aa9e5bf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoxaprop 20V, Positive-QTOF	splash10-01q9-0079000000-57eb77f951437e087348	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoxaprop 40V, Positive-QTOF	splash10-03di-0590000000-28070176eacd5ee982e9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoxaprop 10V, Negative-QTOF	splash10-001i-0149000000-52c0d7d0f4a157adcf06	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoxaprop 20V, Negative-QTOF	splash10-000i-0692000000-2db866db9997f89df7c9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoxaprop 40V, Negative-QTOF	splash10-0f8c-2930000000-380300ed8ea77417c8ae	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

77708

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Phenoxy herbicide

METLIN ID

Not Available

PubChem Compound

86134

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 Fenoxaprop (HMDB0252210)

MOL for HMDB0252210 (Fenoxaprop)

3D MOL for HMDB0252210 (Fenoxaprop)

3D SDF for HMDB0252210 (Fenoxaprop)

3D-SDF for HMDB0252210 (Fenoxaprop)

PDB for HMDB0252210 (Fenoxaprop)

3D PDB for HMDB0252210 (Fenoxaprop)

SMILES for HMDB0252210 (Fenoxaprop)

INCHI for HMDB0252210 (Fenoxaprop)

Structure for HMDB0252210 (Fenoxaprop)

3D Structure for HMDB0252210 (Fenoxaprop)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra