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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:15:54 UTC

Update Date

2021-09-26 23:11:22 UTC

HMDB ID

HMDB0256013

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Oxyfluorfen

Description

Oxyfluorfen belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Based on a literature review very few articles have been published on Oxyfluorfen. This compound has been identified in human blood as reported by (PMID: 31557052 ). Oxyfluorfen is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Oxyfluorfen 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

HMDB0256013
     RDKit          3D
Oxyfluorfen
 35 36  0  0  0  0  0  0  0  0999 V2000
   -5.0467   -1.4023    0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7910    0.0616    1.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8315    0.5940    0.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5716    0.5307    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252   -0.4004    0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3261   -0.4157    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6237   -1.3737    0.6720 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9656   -1.0450    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6925   -1.7854   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -1.4870   -0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079   -0.4093   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0256   -0.0763   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6615   -1.0180   -1.1943 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7559    0.2086    0.6917 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790    1.1159   -1.1984 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8733    0.3458    0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438    0.0166    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746    1.0219    2.2034 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0918    0.5552   -0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8139    1.4892   -1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154    1.5226   -0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945    2.4456   -1.2052 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.9772    2.8108   -0.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592    2.9994   -2.4207 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.2358   -2.0591    1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2328   -1.5065   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0479   -1.6290    1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7364    0.1984    2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7944    0.5966    0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748   -1.1649    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749   -2.6495   -1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447   -2.0717   -1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3548    1.1555    1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1395    0.5758   -1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515    2.2497   -1.8628 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 11 16  1  0
 16 17  2  0
 17 18  1  0
  6 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21  4  1  0
 17  8  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  5 30  1  0
  9 31  1  0
 10 32  1  0
 16 33  1  0
 19 34  1  0
 20 35  1  0
M  CHG  2  22   1  24  -1
M  END

 
  Mrv0541 09271209292D          
 
 24 25  0  0  0  0            999 V2000
    7.3839   -8.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3839   -8.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0984   -9.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8129   -8.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8129   -8.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0984   -7.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6694   -9.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0984   -6.9303    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9649   -8.9984    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6694  -10.2301    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9549   -9.8177    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5422   -7.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2567   -8.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2567   -8.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9712   -9.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6856   -8.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6856   -8.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9712   -7.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9712  -10.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2579  -10.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5539  -10.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3914   -9.4001    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.2566   -8.9134    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3915  -10.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  CHG  2  22   1  23  -1
M  END
> <DATABASE_ID>
HMDB0256013

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1=C(C=CC(OC2=C(Cl)C=C(C=C2)C(F)(F)F)=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H11ClF3NO4/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19/h3-8H,2H2,1H3

> <INCHI_KEY>
OQMBBFQZGJFLBU-UHFFFAOYSA-N

> <FORMULA>
C15H11ClF3NO4

> <MOLECULAR_WEIGHT>
361.7

> <EXACT_MASS>
361.032870167

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.337964298065916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethoxy-1-nitrobenzene

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
5.094547035333333

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.968604300532874

> <JCHEM_POLAR_SURFACE_AREA>
64.28

> <JCHEM_REFRACTIVITY>
81.61379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.79e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxyfluorfen

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256013
     RDKit          3D
Oxyfluorfen
 35 36  0  0  0  0  0  0  0  0999 V2000
   -5.0467   -1.4023    0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7910    0.0616    1.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8315    0.5940    0.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5716    0.5307    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252   -0.4004    0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3261   -0.4157    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6237   -1.3737    0.6720 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9656   -1.0450    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6925   -1.7854   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -1.4870   -0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079   -0.4093   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0256   -0.0763   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6615   -1.0180   -1.1943 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7559    0.2086    0.6917 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790    1.1159   -1.1984 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8733    0.3458    0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438    0.0166    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746    1.0219    2.2034 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0918    0.5552   -0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8139    1.4892   -1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154    1.5226   -0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945    2.4456   -1.2052 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.9772    2.8108   -0.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592    2.9994   -2.4207 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.2358   -2.0591    1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2328   -1.5065   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0479   -1.6290    1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7364    0.1984    2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7944    0.5966    0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748   -1.1649    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749   -2.6495   -1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447   -2.0717   -1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3548    1.1555    1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1395    0.5758   -1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515    2.2497   -1.8628 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 11 16  1  0
 16 17  2  0
 17 18  1  0
  6 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21  4  1  0
 17  8  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  5 30  1  0
  9 31  1  0
 10 32  1  0
 16 33  1  0
 19 34  1  0
 20 35  1  0
M  CHG  2  22   1  24  -1
M  END

HEADER    PROTEIN                                 27-SEP-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-12         0                                  
HETATM    1  C   UNK     0      13.783 -15.246   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.783 -16.786   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.117 -17.556   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.451 -16.786   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.451 -15.246   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.117 -14.476   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.450 -17.556   0.000  0.00  0.00           C+0
HETATM    8 Cl   UNK     0      15.117 -12.937   0.000  0.00  0.00          Cl+0
HETATM    9  F   UNK     0      11.135 -16.797   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0      12.450 -19.096   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0      11.116 -18.326   0.000  0.00  0.00           F+0
HETATM   12  O   UNK     0      17.812 -14.476   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      19.146 -15.246   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.146 -16.786   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.479 -17.556   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.813 -16.786   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.813 -15.246   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.479 -14.476   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      20.479 -19.096   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      19.148 -19.865   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.834 -19.106   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      23.131 -17.547   0.000  0.00  0.00           N+1
HETATM   23  O   UNK     0      24.746 -16.638   0.000  0.00  0.00           O-1
HETATM   24  O   UNK     0      23.131 -19.096   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    1    8                                                  
CONECT    7    2    9   10   11                                             
CONECT    8    6                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    7                                                            
CONECT   12    5   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   15   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   16   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0256013
HETATM    1  C1  UNL     1      -5.047  -1.402   0.920  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.791   0.062   1.247  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.832   0.594   0.515  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.572   0.531   0.171  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.625  -0.400   0.613  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.326  -0.416   0.220  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.624  -1.374   0.672  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.966  -1.045   0.404  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.692  -1.785  -0.468  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.017  -1.487  -0.747  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.608  -0.409  -0.113  1.00  0.00           C  
HETATM   12  C10 UNL     1       6.026  -0.076  -0.429  1.00  0.00           C  
HETATM   13  F1  UNL     1       6.661  -1.018  -1.194  1.00  0.00           F  
HETATM   14  F2  UNL     1       6.756   0.209   0.692  1.00  0.00           F  
HETATM   15  F3  UNL     1       5.979   1.116  -1.198  1.00  0.00           F  
HETATM   16  C11 UNL     1       3.873   0.346   0.780  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.544   0.017   1.032  1.00  0.00           C  
HETATM   18 CL1  UNL     1       1.675   1.022   2.203  1.00  0.00          CL  
HETATM   19  C13 UNL     1       0.092   0.555  -0.681  1.00  0.00           C  
HETATM   20  C14 UNL     1      -0.814   1.489  -1.140  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.115   1.523  -0.760  1.00  0.00           C  
HETATM   22  N1  UNL     1      -3.094   2.446  -1.205  1.00  0.00           N1+
HETATM   23  O3  UNL     1      -3.977   2.811  -0.361  1.00  0.00           O  
HETATM   24  O4  UNL     1      -3.159   2.999  -2.421  1.00  0.00           O1-
HETATM   25  H1  UNL     1      -4.236  -2.059   1.207  1.00  0.00           H  
HETATM   26  H2  UNL     1      -5.233  -1.506  -0.171  1.00  0.00           H  
HETATM   27  H3  UNL     1      -6.048  -1.629   1.391  1.00  0.00           H  
HETATM   28  H4  UNL     1      -4.736   0.198   2.385  1.00  0.00           H  
HETATM   29  H5  UNL     1      -5.794   0.597   0.950  1.00  0.00           H  
HETATM   30  H6  UNL     1      -1.975  -1.165   1.300  1.00  0.00           H  
HETATM   31  H7  UNL     1       2.275  -2.649  -1.003  1.00  0.00           H  
HETATM   32  H8  UNL     1       4.545  -2.072  -1.427  1.00  0.00           H  
HETATM   33  H9  UNL     1       4.355   1.156   1.242  1.00  0.00           H  
HETATM   34  H10 UNL     1       1.139   0.576  -1.002  1.00  0.00           H  
HETATM   35  H11 UNL     1      -0.452   2.250  -1.863  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4
CONECT    4    5    5   21
CONECT    5    6   30
CONECT    6    7   19   19
CONECT    7    8
CONECT    8    9    9   17
CONECT    9   10   31
CONECT   10   11   11   32
CONECT   11   12   16
CONECT   12   13   14   15
CONECT   16   17   17   33
CONECT   17   18
CONECT   19   20   34
CONECT   20   21   21   35
CONECT   21   22
CONECT   22   23   23   24
END

HMDB0256013
     RDKit          3D
Oxyfluorfen
 35 36  0  0  0  0  0  0  0  0999 V2000
   -5.0467   -1.4023    0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7910    0.0616    1.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8315    0.5940    0.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5716    0.5307    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252   -0.4004    0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3261   -0.4157    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6237   -1.3737    0.6720 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9656   -1.0450    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6925   -1.7854   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -1.4870   -0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079   -0.4093   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0256   -0.0763   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6615   -1.0180   -1.1943 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7559    0.2086    0.6917 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790    1.1159   -1.1984 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8733    0.3458    0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438    0.0166    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746    1.0219    2.2034 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0918    0.5552   -0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8139    1.4892   -1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154    1.5226   -0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945    2.4456   -1.2052 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.9772    2.8108   -0.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592    2.9994   -2.4207 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.2358   -2.0591    1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2328   -1.5065   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0479   -1.6290    1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7364    0.1984    2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7944    0.5966    0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748   -1.1649    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749   -2.6495   -1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447   -2.0717   -1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3548    1.1555    1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1395    0.5758   -1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515    2.2497   -1.8628 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 11 16  1  0
 16 17  2  0
 17 18  1  0
  6 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21  4  1  0
 17  8  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  5 30  1  0
  9 31  1  0
 10 32  1  0
 16 33  1  0
 19 34  1  0
 20 35  1  0
M  CHG  2  22   1  24  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Oxyfluorofen	MeSH

Chemical Formula

C₁₅H₁₁ClF₃NO₄

Average Molecular Weight

361.7

Monoisotopic Molecular Weight

361.032870167

IUPAC Name

4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethoxy-1-nitrobenzene

Traditional Name

oxyfluorfen

CAS Registry Number

Not Available

SMILES

CCOC1=C(C=CC(OC2=C(Cl)C=C(C=C2)C(F)(F)F)=C1)[N+]([O-])=O

InChI Identifier

InChI=1S/C15H11ClF3NO4/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19/h3-8H,2H2,1H3

InChI Key

OQMBBFQZGJFLBU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Nitrophenyl ether
Diaryl ether
Trifluoromethylbenzene
Nitrobenzene
Phenoxy compound
Nitroaromatic compound
Phenol ether
Alkyl aryl ether
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Organic nitro compound
C-nitro compound
Ether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Organohalogen compound
Alkyl halide
Alkyl fluoride
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organochloride
Organofluoride
Organonitrogen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

aromatic ether (CHEBI:82029 )
Diphenyl ether herbicide (C18881 )

Ontology

Not Available

Non-excretory biofluid

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0256013)

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	4.6	ALOGPS
logP	5.09	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	64.28 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	81.61 m³·mol⁻¹	ChemAxon
Polarizability	30.34 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	174.578	30932474
DeepCCS	[M-H]-	172.198	30932474
DeepCCS	[M-2H]-	205.571	30932474
DeepCCS	[M+Na]+	182.075	30932474
AllCCS	[M+H]+	173.9	32859911
AllCCS	[M+H-H2O]+	170.9	32859911
AllCCS	[M+NH4]+	176.7	32859911
AllCCS	[M+Na]+	177.5	32859911
AllCCS	[M-H]-	162.4	32859911
AllCCS	[M+Na-2H]-	161.0	32859911
AllCCS	[M+HCOO]-	159.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oxyfluorfen	CCOC1=C(C=CC(OC2=C(Cl)C=C(C=C2)C(F)(F)F)=C1)[N+]([O-])=O	3122.4	Standard polar	33892256
Oxyfluorfen	CCOC1=C(C=CC(OC2=C(Cl)C=C(C=C2)C(F)(F)F)=C1)[N+]([O-])=O	2240.7	Standard non polar	33892256
Oxyfluorfen	CCOC1=C(C=CC(OC2=C(Cl)C=C(C=C2)C(F)(F)F)=C1)[N+]([O-])=O	2173.8	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 - Oxyfluorfen GC-MS (Non-derivatized) - 70eV, Positive	splash10-003r-1769000000-df977b3ebe5088cb8b0b	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyfluorfen GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0w29-5198000000-e217309804cf3e3d7968	2014-10-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxyfluorfen 75V, Positive-QTOF	splash10-01ql-0940000000-b695f029454204c9d39f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxyfluorfen 60V, Positive-QTOF	splash10-000i-0690000000-1e8071fd6881b97d3362	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxyfluorfen 45V, Positive-QTOF	splash10-0f79-0190000000-01510ce51e7f0a0a6d96	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxyfluorfen 30V, Positive-QTOF	splash10-0fri-0093000000-788cecb0eb84ed3961b8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxyfluorfen 15V, Positive-QTOF	splash10-03di-0009000000-488df719a013b26bbc89	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyfluorfen 10V, Positive-QTOF	splash10-03di-0009000000-ab5b7890aae942f41d8f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyfluorfen 20V, Positive-QTOF	splash10-0a4i-0009000000-ebd8ec6f39e9a5bc8e98	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyfluorfen 40V, Positive-QTOF	splash10-005i-1906000000-837b5a3e9656688912ab	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyfluorfen 10V, Negative-QTOF	splash10-03di-0009000000-42248a28f4761c28acb3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyfluorfen 20V, Negative-QTOF	splash10-03di-0009000000-79e99a0e9a4180518bfd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyfluorfen 40V, Negative-QTOF	splash10-0005-7915000000-6cc60a27948c0897f634	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

35974

KEGG Compound ID

C18881

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1337591

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 Oxyfluorfen (HMDB0256013)

MOL for HMDB0256013 (Oxyfluorfen)

3D MOL for HMDB0256013 (Oxyfluorfen)

3D SDF for HMDB0256013 (Oxyfluorfen)

3D-SDF for HMDB0256013 (Oxyfluorfen)

PDB for HMDB0256013 (Oxyfluorfen)

3D PDB for HMDB0256013 (Oxyfluorfen)

SMILES for HMDB0256013 (Oxyfluorfen)

INCHI for HMDB0256013 (Oxyfluorfen)

Structure for HMDB0256013 (Oxyfluorfen)

3D Structure for HMDB0256013 (Oxyfluorfen)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra