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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:12:47 UTC

Update Date

2021-09-26 23:04:50 UTC

HMDB ID

HMDB0252332

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Flufenoxuron

Description

flufenoxuron belongs to the class of organic compounds known as n-benzoyl-n'-phenylureas. These are n-acyl-phenylureas that have the acyl group substituted by a phenyl group. Based on a literature review very few articles have been published on flufenoxuron. This compound has been identified in human blood as reported by (PMID: 31557052 ). Flufenoxuron is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Flufenoxuron 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


  Mrv1572004221604132D          

 33 35  0  0  0  0            999 V2000
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    4.5375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    4.5375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
 10  4  1  0  0  0  0
 10  8  2  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 13  2  1  0  0  0  0
 14  3  2  0  0  0  0
 15  9  1  0  0  0  0
 16  6  1  0  0  0  0
 16 15  2  0  0  0  0
 17  7  1  0  0  0  0
 17 12  2  0  0  0  0
 18 13  2  0  0  0  0
 18 14  1  0  0  0  0
 19 18  1  0  0  0  0
 21 10  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 21  1  0  0  0  0
 27 21  1  0  0  0  0
 28 21  1  0  0  0  0
 29 16  1  4  0  0  0
 29 20  2  0  0  0  0
 30 19  2  0  0  0  0
 30 20  1  4  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
 33 11  1  0  0  0  0
 33 17  1  0  0  0  0
M  END

HMDB0252332
     RDKit          3D
Flufenoxuron
 44 46  0  0  0  0  0  0  0  0999 V2000
   -2.6232   -3.1883   -0.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429   -1.8045   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6296   -1.0949    0.0150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2606   -1.2514    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054   -1.3425    1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8767   -1.4528    1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941   -1.4852    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705   -1.5948   -0.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8136   -0.5195    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2909    0.7365    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213    1.8343    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4741    1.6888    0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3847    2.8138    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3173    2.4459    1.4666 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6506    3.8952    0.9949 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9927    3.1337   -0.6840 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0083    0.4262    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1778   -0.6720   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8249   -2.2643   -0.4864 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8248   -1.3967   -1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733   -1.2855   -1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943   -1.2136   -2.2839 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8575   -1.1631   -0.1018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0576   -1.2483   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7889   -2.4282   -0.2846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8248    0.0082   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1310    1.1848   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7858    1.1854   -0.0526 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8284    2.3898   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2213    2.4172   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8880    1.2327   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1913    0.0382   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8533   -1.1154   -0.2880 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378   -3.7596   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359   -1.3204    2.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429   -1.5158    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2290    0.8366    0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6666    2.8028    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0685    0.2881   -0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616   -1.4250   -2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3673   -2.7331   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2572    3.3073    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7266    3.3790    0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9667    1.2303   -0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  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
 18 19  1  0
  7 20  1  0
 20 21  2  0
 21 22  1  0
  2 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 21  4  1  0
 32 26  1  0
 18  9  1  0
  1 34  1  0
  5 35  1  0
  6 36  1  0
 10 37  1  0
 11 38  1  0
 17 39  1  0
 20 40  1  0
 25 41  1  0
 29 42  1  0
 30 43  1  0
 31 44  1  0
M  END


  Mrv1572004221604132D          

 33 35  0  0  0  0            999 V2000
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    4.5375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    4.5375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
 10  4  1  0  0  0  0
 10  8  2  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 13  2  1  0  0  0  0
 14  3  2  0  0  0  0
 15  9  1  0  0  0  0
 16  6  1  0  0  0  0
 16 15  2  0  0  0  0
 17  7  1  0  0  0  0
 17 12  2  0  0  0  0
 18 13  2  0  0  0  0
 18 14  1  0  0  0  0
 19 18  1  0  0  0  0
 21 10  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 21  1  0  0  0  0
 27 21  1  0  0  0  0
 28 21  1  0  0  0  0
 29 16  1  4  0  0  0
 29 20  2  0  0  0  0
 30 19  2  0  0  0  0
 30 20  1  4  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
 33 11  1  0  0  0  0
 33 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252332

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(N=C(O)C1=C(F)C=CC=C1F)=NC1=C(F)C=C(OC2=C(Cl)C=C(C=C2)C(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)

> <INCHI_KEY>
RYLHNOVXKPXDIP-UHFFFAOYSA-N

> <FORMULA>
C21H11ClF6N2O3

> <MOLECULAR_WEIGHT>
488.77

> <EXACT_MASS>
488.0362389

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
40.3556811055517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl}-C-hydroxycarbonimidoyl)imino](2,6-difluorophenyl)methanol

> <ALOGPS_LOGP>
5.30

> <JCHEM_LOGP>
7.2917370183333325

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.474979760188201

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2250162714929917

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7993464153282845

> <JCHEM_POLAR_SURFACE_AREA>
74.41000000000001

> <JCHEM_REFRACTIVITY>
108.77940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.08e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[({4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl}-C-hydroxycarbonimidoyl)imino](2,6-difluorophenyl)methanol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252332
     RDKit          3D
Flufenoxuron
 44 46  0  0  0  0  0  0  0  0999 V2000
   -2.6232   -3.1883   -0.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429   -1.8045   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6296   -1.0949    0.0150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2606   -1.2514    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054   -1.3425    1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8767   -1.4528    1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941   -1.4852    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705   -1.5948   -0.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8136   -0.5195    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2909    0.7365    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213    1.8343    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4741    1.6888    0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3847    2.8138    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3173    2.4459    1.4666 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6506    3.8952    0.9949 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9927    3.1337   -0.6840 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0083    0.4262    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1778   -0.6720   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8249   -2.2643   -0.4864 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8248   -1.3967   -1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733   -1.2855   -1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943   -1.2136   -2.2839 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8575   -1.1631   -0.1018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0576   -1.2483   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7889   -2.4282   -0.2846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8248    0.0082   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1310    1.1848   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7858    1.1854   -0.0526 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8284    2.3898   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2213    2.4172   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8880    1.2327   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1913    0.0382   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8533   -1.1154   -0.2880 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378   -3.7596   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359   -1.3204    2.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429   -1.5158    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2290    0.8366    0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6666    2.8028    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0685    0.2881   -0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616   -1.4250   -2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3673   -2.7331   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2572    3.3073    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7266    3.3790    0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9667    1.2303   -0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  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
 18 19  1  0
  7 20  1  0
 20 21  2  0
 21 22  1  0
  2 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 21  4  1  0
 32 26  1  0
 18  9  1  0
  1 34  1  0
  5 35  1  0
  6 36  1  0
 10 37  1  0
 11 38  1  0
 17 39  1  0
 20 40  1  0
 25 41  1  0
 29 42  1  0
 30 43  1  0
 31 44  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   22 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
HETATM   23  F   UNK     0       9.336  -0.770   0.000  0.00  0.00           F+0
HETATM   24  F   UNK     0       6.668  -5.390   0.000  0.00  0.00           F+0
HETATM   25  F   UNK     0       4.001   2.310   0.000  0.00  0.00           F+0
HETATM   26  F   UNK     0      -1.334  10.010   0.000  0.00  0.00           F+0
HETATM   27  F   UNK     0       0.206   8.470   0.000  0.00  0.00           F+0
HETATM   28  F   UNK     0      -2.874   8.470   0.000  0.00  0.00           F+0
HETATM   29  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1   13                                                       
CONECT    3    1   14                                                       
CONECT    4    7   10                                                       
CONECT    5    6   11                                                       
CONECT    6    5   16                                                       
CONECT    7    4   17                                                       
CONECT    8   10   12                                                       
CONECT    9   11   15                                                       
CONECT   10    4    8   21                                                  
CONECT   11    5    9   33                                                  
CONECT   12    8   17   22                                                  
CONECT   13    2   18   23                                                  
CONECT   14    3   18   24                                                  
CONECT   15    9   16   25                                                  
CONECT   16    6   15   29                                                  
CONECT   17    7   12   33                                                  
CONECT   18   13   14   19                                                  
CONECT   19   18   30   31                                                  
CONECT   20   29   30   32                                                  
CONECT   21   10   26   27   28                                             
CONECT   22   12                                                            
CONECT   23   13                                                            
CONECT   24   14                                                            
CONECT   25   15                                                            
CONECT   26   21                                                            
CONECT   27   21                                                            
CONECT   28   21                                                            
CONECT   29   16   20                                                       
CONECT   30   19   20                                                       
CONECT   31   19                                                            
CONECT   32   20                                                            
CONECT   33   11   17                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

COMPND    HMDB0252332
HETATM    1  O1  UNL     1      -2.623  -3.188  -0.112  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.643  -1.804  -0.060  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.630  -1.095   0.015  1.00  0.00           N  
HETATM    4  C2  UNL     1      -0.261  -1.251   0.072  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.505  -1.343   1.217  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.877  -1.453   1.169  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.594  -1.485   0.001  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.971  -1.595  -0.094  1.00  0.00           O  
HETATM    9  C6  UNL     1       4.814  -0.519   0.043  1.00  0.00           C  
HETATM   10  C7  UNL     1       4.291   0.737   0.336  1.00  0.00           C  
HETATM   11  C8  UNL     1       5.121   1.834   0.481  1.00  0.00           C  
HETATM   12  C9  UNL     1       6.474   1.689   0.331  1.00  0.00           C  
HETATM   13  C10 UNL     1       7.385   2.814   0.495  1.00  0.00           C  
HETATM   14  F1  UNL     1       8.317   2.446   1.467  1.00  0.00           F  
HETATM   15  F2  UNL     1       6.651   3.895   0.995  1.00  0.00           F  
HETATM   16  F3  UNL     1       7.993   3.134  -0.684  1.00  0.00           F  
HETATM   17  C11 UNL     1       7.008   0.426   0.032  1.00  0.00           C  
HETATM   18  C12 UNL     1       6.178  -0.672  -0.111  1.00  0.00           C  
HETATM   19 CL1  UNL     1       6.825  -2.264  -0.486  1.00  0.00          CL  
HETATM   20  C13 UNL     1       1.825  -1.397  -1.170  1.00  0.00           C  
HETATM   21  C14 UNL     1       0.473  -1.285  -1.137  1.00  0.00           C  
HETATM   22  F4  UNL     1      -0.294  -1.214  -2.284  1.00  0.00           F  
HETATM   23  N2  UNL     1      -3.857  -1.163  -0.102  1.00  0.00           N  
HETATM   24  C15 UNL     1      -5.058  -1.248  -0.180  1.00  0.00           C  
HETATM   25  O3  UNL     1      -5.789  -2.428  -0.285  1.00  0.00           O  
HETATM   26  C16 UNL     1      -5.825   0.008  -0.161  1.00  0.00           C  
HETATM   27  C17 UNL     1      -5.131   1.185  -0.069  1.00  0.00           C  
HETATM   28  F5  UNL     1      -3.786   1.185  -0.053  1.00  0.00           F  
HETATM   29  C18 UNL     1      -5.828   2.390  -0.004  1.00  0.00           C  
HETATM   30  C19 UNL     1      -7.221   2.417  -0.032  1.00  0.00           C  
HETATM   31  C20 UNL     1      -7.888   1.233  -0.124  1.00  0.00           C  
HETATM   32  C21 UNL     1      -7.191   0.038  -0.188  1.00  0.00           C  
HETATM   33  F6  UNL     1      -7.853  -1.115  -0.288  1.00  0.00           F  
HETATM   34  H1  UNL     1      -1.838  -3.760  -0.391  1.00  0.00           H  
HETATM   35  H2  UNL     1      -0.036  -1.320   2.174  1.00  0.00           H  
HETATM   36  H3  UNL     1       2.443  -1.516   2.113  1.00  0.00           H  
HETATM   37  H4  UNL     1       3.229   0.837   0.439  1.00  0.00           H  
HETATM   38  H5  UNL     1       4.667   2.803   0.714  1.00  0.00           H  
HETATM   39  H6  UNL     1       8.068   0.288  -0.101  1.00  0.00           H  
HETATM   40  H7  UNL     1       2.362  -1.425  -2.123  1.00  0.00           H  
HETATM   41  H8  UNL     1      -6.367  -2.733  -1.019  1.00  0.00           H  
HETATM   42  H9  UNL     1      -5.257   3.307   0.060  1.00  0.00           H  
HETATM   43  H10 UNL     1      -7.727   3.379   0.026  1.00  0.00           H  
HETATM   44  H11 UNL     1      -8.967   1.230  -0.147  1.00  0.00           H  
CONECT    1    2   34
CONECT    2    3    3   23
CONECT    3    4
CONECT    4    5    5   21
CONECT    5    6   35
CONECT    6    7    7   36
CONECT    7    8   20
CONECT    8    9
CONECT    9   10   10   18
CONECT   10   11   37
CONECT   11   12   12   38
CONECT   12   13   17
CONECT   13   14   15   16
CONECT   17   18   18   39
CONECT   18   19
CONECT   20   21   21   40
CONECT   21   22
CONECT   23   24   24
CONECT   24   25   26
CONECT   25   41
CONECT   26   27   27   32
CONECT   27   28   29
CONECT   29   30   30   42
CONECT   30   31   43
CONECT   31   32   32   44
CONECT   32   33
END

HMDB0252332
     RDKit          3D
Flufenoxuron
 44 46  0  0  0  0  0  0  0  0999 V2000
   -2.6232   -3.1883   -0.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429   -1.8045   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6296   -1.0949    0.0150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2606   -1.2514    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054   -1.3425    1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8767   -1.4528    1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941   -1.4852    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705   -1.5948   -0.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8136   -0.5195    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2909    0.7365    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213    1.8343    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4741    1.6888    0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3847    2.8138    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3173    2.4459    1.4666 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6506    3.8952    0.9949 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9927    3.1337   -0.6840 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0083    0.4262    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1778   -0.6720   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8249   -2.2643   -0.4864 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8248   -1.3967   -1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733   -1.2855   -1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943   -1.2136   -2.2839 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8575   -1.1631   -0.1018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0576   -1.2483   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7889   -2.4282   -0.2846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8248    0.0082   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1310    1.1848   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7858    1.1854   -0.0526 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8284    2.3898   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2213    2.4172   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8880    1.2327   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1913    0.0382   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8533   -1.1154   -0.2880 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378   -3.7596   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359   -1.3204    2.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429   -1.5158    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2290    0.8366    0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6666    2.8028    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0685    0.2881   -0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616   -1.4250   -2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3673   -2.7331   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2572    3.3073    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7266    3.3790    0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9667    1.2303   -0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  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
 18 19  1  0
  7 20  1  0
 20 21  2  0
 21 22  1  0
  2 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 21  4  1  0
 32 26  1  0
 18  9  1  0
  1 34  1  0
  5 35  1  0
  6 36  1  0
 10 37  1  0
 11 38  1  0
 17 39  1  0
 20 40  1  0
 25 41  1  0
 29 42  1  0
 30 43  1  0
 31 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(((4-(2-Chloro-4-(trifluoromethyl)phenoxy)-2-fluorophenyl)amino)carbonyl)-2,6-difluorobenzamide	ChEBI
1-(4-(2-chloro-4-(Trifluromethyl)phenoxy)-2-fluorophenyl)-3-(2,6-difluorobenzoyl)urea	MeSH
Flufenoxuron	MeSH

Chemical Formula

C₂₁H₁₁ClF₆N₂O₃

Average Molecular Weight

488.77

Monoisotopic Molecular Weight

488.0362389

IUPAC Name

[({4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl}-C-hydroxycarbonimidoyl)imino](2,6-difluorophenyl)methanol

Traditional Name

[({4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl}-C-hydroxycarbonimidoyl)imino](2,6-difluorophenyl)methanol

CAS Registry Number

Not Available

SMILES

OC(N=C(O)C1=C(F)C=CC=C1F)=NC1=C(F)C=C(OC2=C(Cl)C=C(C=C2)C(F)(F)F)C=C1

InChI Identifier

InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)

InChI Key

RYLHNOVXKPXDIP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-benzoyl-n'-phenylureas. These are n-acyl-phenylureas that have the acyl group substituted by a phenyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

N-phenylureas

Direct Parent

N-benzoyl-N'-phenylureas

Alternative Parents

Substituents

N-benzoyl-n'-phenylurea
Diphenylether
Diaryl ether
2-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
Trifluoromethylbenzene
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Phenol ether
Halobenzene
Chlorobenzene
Fluorobenzene
Aryl chloride
Aryl fluoride
Aryl halide
Vinylogous halide
Carbonic acid derivative
Urea
Carboxylic acid derivative
Ether
Alkyl fluoride
Organohalogen compound
Organochloride
Organofluoride
Organonitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alkyl halide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monochlorobenzenes (CHEBI:39382 )
difluorobenzene (CHEBI:39382 )
monofluorobenzenes (CHEBI:39382 )
(trifluoromethyl)benzenes (CHEBI:39382 )
benzoylurea insecticide (CHEBI:39382 )
Pesticides (C18430 )

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	5.3	ALOGPS
logP	7.29	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	2.23	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.41 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	108.78 m³·mol⁻¹	ChemAxon
Polarizability	40.36 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	199.406	30932474
DeepCCS	[M-H]-	197.01	30932474
DeepCCS	[M-2H]-	229.894	30932474
DeepCCS	[M+Na]+	205.319	30932474
AllCCS	[M+H]+	200.1	32859911
AllCCS	[M+H-H2O]+	198.0	32859911
AllCCS	[M+NH4]+	202.0	32859911
AllCCS	[M+Na]+	202.6	32859911
AllCCS	[M-H]-	174.4	32859911
AllCCS	[M+Na-2H]-	173.0	32859911
AllCCS	[M+HCOO]-	171.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Flufenoxuron	OC(N=C(O)C1=C(F)C=CC=C1F)=NC1=C(F)C=C(OC2=C(Cl)C=C(C=C2)C(F)(F)F)C=C1	3856.1	Standard polar	33892256
Flufenoxuron	OC(N=C(O)C1=C(F)C=CC=C1F)=NC1=C(F)C=C(OC2=C(Cl)C=C(C=C2)C(F)(F)F)C=C1	2859.7	Standard non polar	33892256
Flufenoxuron	OC(N=C(O)C1=C(F)C=CC=C1F)=NC1=C(F)C=C(OC2=C(Cl)C=C(C=C2)C(F)(F)F)C=C1	3077.1	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 - Flufenoxuron GC-MS (Non-derivatized) - 70eV, Positive	splash10-0k96-0907100000-83cf3c4c7468e8c64a2b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flufenoxuron GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flufenoxuron GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flufenoxuron GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flufenoxuron GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flufenoxuron GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flufenoxuron GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flufenoxuron GC-MS (TBDMS_2_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 - Flufenoxuron 40V, Negative-QTOF	splash10-0fc3-0944000000-afa4c34f357e0a2be545	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flufenoxuron 35V, Positive-QTOF	splash10-0a4l-0900000000-afb3194dea378bdd3b99	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flufenoxuron 35V, Negative-QTOF	splash10-0zi9-0926800000-ddb86b46e8410bca7682	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flufenoxuron 20V, Positive-QTOF	splash10-0a4i-0900000000-270b079d1c1e98c3eeb2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flufenoxuron 10V, Positive-QTOF	splash10-000l-0200900000-290c9613c96c53ca7c60	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flufenoxuron 30V, Positive-QTOF	splash10-0a4i-0900000000-27a0bde7502a6aa2137b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flufenoxuron 40V, Positive-QTOF	splash10-0a4l-0900000000-9daa3c9161ab759feead	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flufenoxuron 30V, Negative-QTOF	splash10-0zir-0539000000-785f8859e2a74ab1f2a9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flufenoxuron 20V, Negative-QTOF	splash10-0zfr-0209200000-bb0e26bf9422c19c5514	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flufenoxuron 50V, Positive-QTOF	splash10-052f-0900000000-2d521d4a5bffaaef214d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flufenoxuron 10V, Negative-QTOF	splash10-000i-0201900000-b78b1bb06bfdbe5aa82d	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flufenoxuron 10V, Positive-QTOF	splash10-000i-0301900000-5bba4a07dc9720a00878	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flufenoxuron 20V, Positive-QTOF	splash10-052f-0902100000-782a2f1de28399e60735	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flufenoxuron 40V, Positive-QTOF	splash10-052f-0901000000-f2b8ae0ca5e681499336	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flufenoxuron 10V, Negative-QTOF	splash10-0f79-0306900000-f50751290a881e55fc92	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flufenoxuron 20V, Negative-QTOF	splash10-0zg0-0809400000-147ea87301f3ad58f925	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flufenoxuron 40V, Negative-QTOF	splash10-0229-2912000000-6d84d1e9b65163482a74	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flufenoxuron 10V, Positive-QTOF	splash10-0a4r-0900400000-b592c71b246b7969be28	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flufenoxuron 20V, Positive-QTOF	splash10-0a4l-0900000000-99f5e9c160f0a0d71d59	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flufenoxuron 40V, Positive-QTOF	splash10-0006-1901000000-59ec110b5b2030ed8350	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flufenoxuron 10V, Negative-QTOF	splash10-0f76-9105500000-5932b11523944f60387d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flufenoxuron 20V, Negative-QTOF	splash10-0f6x-9108000000-c1130f172a293d069ad3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flufenoxuron 40V, Negative-QTOF	splash10-0006-9020100000-6002601c8ab3fa58bc0d	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

82863

KEGG Compound ID

C18430

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Flufenoxuron

METLIN ID

Not Available

PubChem Compound

91766

PDB ID

Not Available

ChEBI ID

39382

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 Flufenoxuron (HMDB0252332)

MOL for HMDB0252332 (Flufenoxuron)

3D MOL for HMDB0252332 (Flufenoxuron)

3D SDF for HMDB0252332 (Flufenoxuron)

3D-SDF for HMDB0252332 (Flufenoxuron)

PDB for HMDB0252332 (Flufenoxuron)

3D PDB for HMDB0252332 (Flufenoxuron)

SMILES for HMDB0252332 (Flufenoxuron)

INCHI for HMDB0252332 (Flufenoxuron)

Structure for HMDB0252332 (Flufenoxuron)

3D Structure for HMDB0252332 (Flufenoxuron)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra