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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:03:39 UTC

Update Date

2021-09-26 23:04:38 UTC

HMDB ID

HMDB0252211

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fenoxaprop-ethyl

Description

Fenoxaprop-ethyl, also known as ethyl fenoxaprop, belongs to the class of organic compounds known as 2-phenoxypropionic acid esters. These are aromatic compounds hat contain a phenol ether attached to the C2-atom of a phenylpropionic acid ester. Based on a literature review very few articles have been published on Fenoxaprop-ethyl. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fenoxaprop-ethyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fenoxaprop-ethyl 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

HMDB0252211
     RDKit          3D
Fenoxaprop-ethyl
 41 43  0  0  0  0  0  0  0  0999 V2000
   -7.6142    0.2368   -1.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7060   -0.4300   -0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4724    0.2660   -0.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3984   -0.0627    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5283   -1.0334    1.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942    0.7031    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4107    2.1786    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871    0.1817    1.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961   -0.3977    0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1533   -0.8952    1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0548   -1.4895    1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764   -1.6098    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6772   -2.1968   -0.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8491   -1.4300   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9138   -0.1021    0.0263 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1851    0.3131   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8415    1.5166   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1953    1.6088   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9401    0.4751   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6836    0.6044   -0.8327 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2828   -0.7286   -0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9237   -0.8250   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607   -1.8292   -0.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6898   -1.1395   -0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375   -0.5391   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1981   -0.5349   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0645    0.8652   -2.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3566    0.8490   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5885   -1.4909   -0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1533   -0.4281    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565    0.6055   -0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822    2.8438   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3999    2.3559    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5306    2.3313    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926   -0.7952    2.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -1.8736    2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2854    2.4034    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7373    2.5446   -0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8664   -1.6074   -0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451   -1.2475   -1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936   -0.1966   -1.3979 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
  4  6  1  0
  6  7  1  0
  6  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
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 12 24  1  0
 24 25  2  0
 25  9  1  0
 23 14  1  0
 22 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
 10 35  1  0
 11 36  1  0
 17 37  1  0
 18 38  1  0
 21 39  1  0
 24 40  1  0
 25 41  1  0
M  END

  Mrv0541 02231218072D          

 25 27  0  0  1  0            999 V2000
    1.6500    2.5560    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5307   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806    1.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    2.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5932   -1.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557   -2.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    1.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1182   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7682   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932    1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5307    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7682   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1182    1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556    1.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0057   -2.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8308   -2.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  5 16  1  0  0  0  0
  5 24  1  0  0  0  0
  6 16  2  0  0  0  0
  7 13  1  0  0  0  0
  7 19  2  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252211

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3

> <INCHI_KEY>
PQKBPHSEKWERTG-UHFFFAOYSA-N

> <FORMULA>
C18H16ClNO5

> <MOLECULAR_WEIGHT>
361.776

> <EXACT_MASS>
361.071700334

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.67695888204412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
4.500225566666667

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.86370707495511

> <JCHEM_POLAR_SURFACE_AREA>
70.78999999999999

> <JCHEM_REFRACTIVITY>
89.8014

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
depon

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252211
     RDKit          3D
Fenoxaprop-ethyl
 41 43  0  0  0  0  0  0  0  0999 V2000
   -7.6142    0.2368   -1.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7060   -0.4300   -0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4724    0.2660   -0.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3984   -0.0627    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5283   -1.0334    1.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942    0.7031    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4107    2.1786    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871    0.1817    1.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961   -0.3977    0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1533   -0.8952    1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0548   -1.4895    1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764   -1.6098    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6772   -2.1968   -0.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8491   -1.4300   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9138   -0.1021    0.0263 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1851    0.3131   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8415    1.5166   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1953    1.6088   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9401    0.4751   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6836    0.6044   -0.8327 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2828   -0.7286   -0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9237   -0.8250   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607   -1.8292   -0.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6898   -1.1395   -0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375   -0.5391   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1981   -0.5349   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0645    0.8652   -2.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3566    0.8490   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5885   -1.4909   -0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1533   -0.4281    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565    0.6055   -0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822    2.8438   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3999    2.3559    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5306    2.3313    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926   -0.7952    2.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -1.8736    2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2854    2.4034    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7373    2.5446   -0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8664   -1.6074   -0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451   -1.2475   -1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936   -0.1966   -1.3979 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
  4  6  1  0
  6  7  1  0
  6  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
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 12 24  1  0
 24 25  2  0
 25  9  1  0
 23 14  1  0
 22 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
 10 35  1  0
 11 36  1  0
 17 37  1  0
 18 38  1  0
 21 39  1  0
 24 40  1  0
 25 41  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Cl   UNK     0       3.080   4.771   0.000  0.00  0.00          Cl+0
HETATM    2  O   UNK     0      14.057  -2.104   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      10.977   3.231   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.538   4.470   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      17.907  -3.437   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      15.597  -4.771   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       8.538   1.992   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      15.597  -2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.287  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.367  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.747   1.897   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.081   4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.081   2.461   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.057   0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.747  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.367  -3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.287   1.897   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.977   0.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.437   3.231   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.748   4.771   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.748   1.691   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.414   4.001   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.414   2.461   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.677  -4.771   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.217  -4.771   0.000  0.00  0.00           C+0
CONECT    1   22                                                            
CONECT    2    8    9                                                       
CONECT    3   11   19                                                       
CONECT    4   12   19                                                       
CONECT    5   16   24                                                       
CONECT    6   16                                                            
CONECT    7   13   19                                                       
CONECT    8    2   10   16                                                  
CONECT    9    2   14   15                                                  
CONECT   10    8                                                            
CONECT   11    3   17   18                                                  
CONECT   12    4   13   20                                                  
CONECT   13    7   12   21                                                  
CONECT   14    9   17                                                       
CONECT   15    9   18                                                       
CONECT   16    5    6    8                                                  
CONECT   17   11   14                                                       
CONECT   18   11   15                                                       
CONECT   19    3    4    7                                                  
CONECT   20   12   22                                                       
CONECT   21   13   23                                                       
CONECT   22    1   20   23                                                  
CONECT   23   21   22                                                       
CONECT   24    5   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0252211
HETATM    1  C1  UNL     1      -7.614   0.237  -1.521  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.706  -0.430  -0.509  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.472   0.266  -0.537  1.00  0.00           O  
HETATM    4  C3  UNL     1      -4.398  -0.063   0.257  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.528  -1.033   1.047  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.094   0.703   0.201  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.411   2.179   0.474  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.187   0.182   1.085  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.996  -0.398   0.755  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.153  -0.895   1.762  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.055  -1.489   1.520  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.476  -1.610   0.201  1.00  0.00           C  
HETATM   13  O4  UNL     1       2.677  -2.197  -0.092  1.00  0.00           O  
HETATM   14  C10 UNL     1       3.849  -1.430  -0.169  1.00  0.00           C  
HETATM   15  N1  UNL     1       3.914  -0.102   0.026  1.00  0.00           N  
HETATM   16  C11 UNL     1       5.185   0.313  -0.123  1.00  0.00           C  
HETATM   17  C12 UNL     1       5.841   1.517  -0.046  1.00  0.00           C  
HETATM   18  C13 UNL     1       7.195   1.609  -0.259  1.00  0.00           C  
HETATM   19  C14 UNL     1       7.940   0.475  -0.560  1.00  0.00           C  
HETATM   20 CL1  UNL     1       9.684   0.604  -0.833  1.00  0.00          CL  
HETATM   21  C15 UNL     1       7.283  -0.729  -0.637  1.00  0.00           C  
HETATM   22  C16 UNL     1       5.924  -0.825  -0.423  1.00  0.00           C  
HETATM   23  O5  UNL     1       5.061  -1.829  -0.435  1.00  0.00           O  
HETATM   24  C17 UNL     1       0.690  -1.139  -0.825  1.00  0.00           C  
HETATM   25  C18 UNL     1      -0.537  -0.539  -0.531  1.00  0.00           C  
HETATM   26  H1  UNL     1      -8.198  -0.535  -2.071  1.00  0.00           H  
HETATM   27  H2  UNL     1      -7.065   0.865  -2.229  1.00  0.00           H  
HETATM   28  H3  UNL     1      -8.357   0.849  -0.965  1.00  0.00           H  
HETATM   29  H4  UNL     1      -6.588  -1.491  -0.810  1.00  0.00           H  
HETATM   30  H5  UNL     1      -7.153  -0.428   0.503  1.00  0.00           H  
HETATM   31  H6  UNL     1      -2.757   0.606  -0.838  1.00  0.00           H  
HETATM   32  H7  UNL     1      -2.682   2.844  -0.010  1.00  0.00           H  
HETATM   33  H8  UNL     1      -4.400   2.356   0.001  1.00  0.00           H  
HETATM   34  H9  UNL     1      -3.531   2.331   1.549  1.00  0.00           H  
HETATM   35  H10 UNL     1      -0.493  -0.795   2.779  1.00  0.00           H  
HETATM   36  H11 UNL     1       1.706  -1.874   2.291  1.00  0.00           H  
HETATM   37  H12 UNL     1       5.285   2.403   0.185  1.00  0.00           H  
HETATM   38  H13 UNL     1       7.737   2.545  -0.204  1.00  0.00           H  
HETATM   39  H14 UNL     1       7.866  -1.607  -0.871  1.00  0.00           H  
HETATM   40  H15 UNL     1       1.045  -1.247  -1.842  1.00  0.00           H  
HETATM   41  H16 UNL     1      -1.094  -0.197  -1.398  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    8   31
CONECT    7   32   33   34
CONECT    8    9
CONECT    9   10   10   25
CONECT   10   11   35
CONECT   11   12   12   36
CONECT   12   13   24
CONECT   13   14
CONECT   14   15   15   23
CONECT   15   16
CONECT   16   17   17   22
CONECT   17   18   37
CONECT   18   19   19   38
CONECT   19   20   21
CONECT   21   22   22   39
CONECT   22   23
CONECT   24   25   25   40
CONECT   25   41
END

HMDB0252211
     RDKit          3D
Fenoxaprop-ethyl
 41 43  0  0  0  0  0  0  0  0999 V2000
   -7.6142    0.2368   -1.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7060   -0.4300   -0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4724    0.2660   -0.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3984   -0.0627    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5283   -1.0334    1.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942    0.7031    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4107    2.1786    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871    0.1817    1.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961   -0.3977    0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1533   -0.8952    1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0548   -1.4895    1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764   -1.6098    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6772   -2.1968   -0.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8491   -1.4300   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9138   -0.1021    0.0263 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1851    0.3131   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8415    1.5166   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1953    1.6088   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9401    0.4751   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6836    0.6044   -0.8327 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2828   -0.7286   -0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9237   -0.8250   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607   -1.8292   -0.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6898   -1.1395   -0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375   -0.5391   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1981   -0.5349   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0645    0.8652   -2.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3566    0.8490   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5885   -1.4909   -0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1533   -0.4281    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565    0.6055   -0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822    2.8438   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3999    2.3559    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5306    2.3313    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926   -0.7952    2.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -1.8736    2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2854    2.4034    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7373    2.5446   -0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8664   -1.6074   -0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451   -1.2475   -1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936   -0.1966   -1.3979 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
  4  6  1  0
  6  7  1  0
  6  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
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 12 24  1  0
 24 25  2  0
 25  9  1  0
 23 14  1  0
 22 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
 10 35  1  0
 11 36  1  0
 17 37  1  0
 18 38  1  0
 21 39  1  0
 24 40  1  0
 25 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Fenoxaprop ethyl	Kegg
Ethyl 2-(4-((6-chloro-2-benzoxazolyl)oxy)phenoxy)propanoate	MeSH
Ethyl fenoxaprop	MeSH
Fenoxaprop ethyl ester	MeSH

Chemical Formula

C₁₈H₁₆ClNO₅

Average Molecular Weight

361.776

Monoisotopic Molecular Weight

361.071700334

IUPAC Name

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

Traditional Name

depon

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3

InChI Key

PQKBPHSEKWERTG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-phenoxypropionic acid esters. These are aromatic compounds hat contain a phenol ether attached to the C2-atom of a phenylpropionic acid ester.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

2-phenoxypropionic acid esters

Direct Parent

2-phenoxypropionic acid esters

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aromatic ether (CHEBI:5008 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0252211)
Membrane (HMDB: HMDB0252211)

Source

Exogenous

Exogenous (HMDB: HMDB0252211)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Glutathione Metabolism (HMDB: HMDB0252211)

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	4.69	ALOGPS
logP	4.5	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	70.79 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	89.8 m³·mol⁻¹	ChemAxon
Polarizability	36.68 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	188.336	30932474
DeepCCS	[M-H]-	185.949	30932474
DeepCCS	[M-2H]-	220.269	30932474
DeepCCS	[M+Na]+	195.685	30932474
AllCCS	[M+H]+	182.4	32859911
AllCCS	[M+H-H2O]+	179.6	32859911
AllCCS	[M+NH4]+	185.0	32859911
AllCCS	[M+Na]+	185.8	32859911
AllCCS	[M-H]-	181.6	32859911
AllCCS	[M+Na-2H]-	181.0	32859911
AllCCS	[M+HCOO]-	180.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fenoxaprop-ethyl	CCOC(=O)C(C)OC1=CC=C(OC2=NC3=C(O2)C=C(Cl)C=C3)C=C1	3913.0	Standard polar	33892256
Fenoxaprop-ethyl	CCOC(=O)C(C)OC1=CC=C(OC2=NC3=C(O2)C=C(Cl)C=C3)C=C1	2780.6	Standard non polar	33892256
Fenoxaprop-ethyl	CCOC(=O)C(C)OC1=CC=C(OC2=NC3=C(O2)C=C(Cl)C=C3)C=C1	2732.0	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 - Fenoxaprop-ethyl GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ti-5491000000-8b1ca803326cb8998e94	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenoxaprop-ethyl GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoxaprop-ethyl 10V, Negative-QTOF	splash10-03di-3119000000-d6ce9a0b3f967c0a8c2b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoxaprop-ethyl 20V, Negative-QTOF	splash10-03di-5369000000-346e3f0b0ae92dabc567	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoxaprop-ethyl 40V, Negative-QTOF	splash10-0bt9-2930000000-3aedd3abace859773a6a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoxaprop-ethyl 10V, Negative-QTOF	splash10-03di-0019000000-1dc2cbcbc8527501d5c8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoxaprop-ethyl 20V, Negative-QTOF	splash10-03di-8796000000-5747dd33e392f7621fc9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoxaprop-ethyl 40V, Negative-QTOF	splash10-001i-2960000000-d94420e90b6d03823dfe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoxaprop-ethyl 10V, Positive-QTOF	splash10-03di-1329000000-88fa153d5706d1956edb	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoxaprop-ethyl 20V, Positive-QTOF	splash10-0901-5934000000-3733ffed450e4f84d8bb	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoxaprop-ethyl 40V, Positive-QTOF	splash10-0a6r-3910000000-161ec3f9eb603e4018a5	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoxaprop-ethyl 10V, Positive-QTOF	splash10-03xr-0029000000-217ecd68eef284b9ff62	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoxaprop-ethyl 20V, Positive-QTOF	splash10-03di-0494000000-04ca06d1de61d7fd70ba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoxaprop-ethyl 40V, Positive-QTOF	splash10-03di-1791000000-8e257153c18c7f36f170	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

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

DB05252

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

43609

KEGG Compound ID

C11024

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

47938

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-ethyl (HMDB0252211)

MOL for HMDB0252211 (Fenoxaprop-ethyl)

3D MOL for HMDB0252211 (Fenoxaprop-ethyl)

3D SDF for HMDB0252211 (Fenoxaprop-ethyl)

3D-SDF for HMDB0252211 (Fenoxaprop-ethyl)

PDB for HMDB0252211 (Fenoxaprop-ethyl)

3D PDB for HMDB0252211 (Fenoxaprop-ethyl)

SMILES for HMDB0252211 (Fenoxaprop-ethyl)

INCHI for HMDB0252211 (Fenoxaprop-ethyl)

Structure for HMDB0252211 (Fenoxaprop-ethyl)

3D Structure for HMDB0252211 (Fenoxaprop-ethyl)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra