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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:20:16 UTC

Update Date

2021-09-26 23:06:09 UTC

HMDB ID

HMDB0253130

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hexaflumuron

Description

hexaflumuron 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 hexaflumuron. This compound has been identified in human blood as reported by (PMID: 31557052 ). Hexaflumuron is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hexaflumuron 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

  Mrv1572004221603522D          

 29 30  0  0  0  0            999 V2000
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    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
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    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
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
   -5.7158    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8263   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -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  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 14  1  0  0  0  0
 22 14  1  0  0  0  0
 23 16  1  0  0  0  0
 24 16  1  0  0  0  0
 25  6  1  4  0  0  0
 25 15  2  0  0  0  0
 26 13  2  0  0  0  0
 26 15  1  4  0  0  0
 27 13  1  0  0  0  0
 28 15  1  0  0  0  0
 29 12  1  0  0  0  0
 29 16  1  0  0  0  0
M  END

HMDB0253130
     RDKit          3D
Hexaflumuron
 37 38  0  0  0  0  0  0  0  0999 V2000
   -0.5358   -2.0866   -1.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803   -0.9775   -0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087   -0.1048   -0.3911 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010   -0.2301   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273   -0.9677    0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125   -1.0525    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249   -1.9789    1.7356 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7921   -0.4079   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1658   -0.4920   -0.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9788    0.4632    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7219    1.7436   -0.3979 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7194    0.4442    1.4230 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4406    0.1740   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1685    1.1569    0.4929 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7044    0.3145   -1.5373 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442    0.3281   -1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882    1.1470   -2.7752 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7843    0.4097   -1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765   -0.7916   -0.8761 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0212    0.1384   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848    0.9731    0.5647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4815    0.3162   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0358    1.3188    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2065    2.1204    1.3363 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4186    1.4719    0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2046    0.6143   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6744   -0.3970   -0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2855   -0.5222   -0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7234   -1.5003   -1.6137 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062   -2.9795   -1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525   -1.4574    1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7064   -0.8383    0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371    0.9877   -2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8798    0.7457    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8481    2.2584    1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2998    0.7268   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2982   -1.0688   -1.4589 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  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
  8 16  1  0
 16 17  1  0
 16 18  2  0
  2 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 18  4  1  0
 28 22  1  0
  1 30  1  0
  5 31  1  0
 13 32  1  0
 18 33  1  0
 21 34  1  0
 25 35  1  0
 26 36  1  0
 27 37  1  0
M  END

  Mrv1572004221603522D          

 29 30  0  0  0  0            999 V2000
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    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
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    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
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
   -5.7158    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8263   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -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  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 14  1  0  0  0  0
 22 14  1  0  0  0  0
 23 16  1  0  0  0  0
 24 16  1  0  0  0  0
 25  6  1  4  0  0  0
 25 15  2  0  0  0  0
 26 13  2  0  0  0  0
 26 15  1  4  0  0  0
 27 13  1  0  0  0  0
 28 15  1  0  0  0  0
 29 12  1  0  0  0  0
 29 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253130

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)

> <INCHI_KEY>
RGNPBRKPHBKNKX-UHFFFAOYSA-N

> <FORMULA>
C16H8Cl2F6N2O3

> <MOLECULAR_WEIGHT>
461.14

> <EXACT_MASS>
459.9816165

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
35.709321350778154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-C-hydroxycarbonimidoyl}imino)(2,6-difluorophenyl)methanol

> <ALOGPS_LOGP>
5.34

> <JCHEM_LOGP>
6.531747269666666

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.284539935796335

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0096395263561164

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6903531526772073

> <JCHEM_POLAR_SURFACE_AREA>
74.41000000000001

> <JCHEM_REFRACTIVITY>
92.74200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-C-hydroxycarbonimidoyl}imino)(2,6-difluorophenyl)methanol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253130
     RDKit          3D
Hexaflumuron
 37 38  0  0  0  0  0  0  0  0999 V2000
   -0.5358   -2.0866   -1.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803   -0.9775   -0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087   -0.1048   -0.3911 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010   -0.2301   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273   -0.9677    0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125   -1.0525    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249   -1.9789    1.7356 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7921   -0.4079   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1658   -0.4920   -0.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9788    0.4632    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7219    1.7436   -0.3979 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7194    0.4442    1.4230 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4406    0.1740   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1685    1.1569    0.4929 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7044    0.3145   -1.5373 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442    0.3281   -1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882    1.1470   -2.7752 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7843    0.4097   -1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765   -0.7916   -0.8761 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0212    0.1384   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848    0.9731    0.5647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4815    0.3162   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0358    1.3188    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2065    2.1204    1.3363 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4186    1.4719    0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2046    0.6143   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6744   -0.3970   -0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2855   -0.5222   -0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7234   -1.5003   -1.6137 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062   -2.9795   -1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525   -1.4574    1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7064   -0.8383    0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371    0.9877   -2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8798    0.7457    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8481    2.2584    1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2998    0.7268   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2982   -1.0688   -1.4589 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  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
  8 16  1  0
 16 17  1  0
 16 18  2  0
  2 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 18  4  1  0
 28 22  1  0
  1 30  1  0
  5 31  1  0
 13 32  1  0
 18 33  1  0
 21 34  1  0
 25 35  1  0
 26 36  1  0
 27 37  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       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.336   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0      -9.336  -5.390   0.000  0.00  0.00          Cl+0
HETATM   18 Cl   UNK     0      -6.668  -0.770   0.000  0.00  0.00          Cl+0
HETATM   19  F   UNK     0       1.334  -5.390   0.000  0.00  0.00           F+0
HETATM   20  F   UNK     0      -1.334 -10.010   0.000  0.00  0.00           F+0
HETATM   21  F   UNK     0     -10.669   1.540   0.000  0.00  0.00           F+0
HETATM   22  F   UNK     0      -8.002   1.540   0.000  0.00  0.00           F+0
HETATM   23  F   UNK     0      -7.796  -0.770   0.000  0.00  0.00           F+0
HETATM   24  F   UNK     0     -10.876  -0.770   0.000  0.00  0.00           F+0
HETATM   25  N   UNK     0      -4.001  -5.390   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      -1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    9                                                       
CONECT    3    1   10                                                       
CONECT    4    6    7                                                       
CONECT    5    6    8                                                       
CONECT    6    4    5   25                                                  
CONECT    7    4   12   17                                                  
CONECT    8    5   12   18                                                  
CONECT    9    2   11   19                                                  
CONECT   10    3   11   20                                                  
CONECT   11    9   10   13                                                  
CONECT   12    7    8   29                                                  
CONECT   13   11   26   27                                                  
CONECT   14   16   21   22                                                  
CONECT   15   25   26   28                                                  
CONECT   16   14   23   24   29                                             
CONECT   17    7                                                            
CONECT   18    8                                                            
CONECT   19    9                                                            
CONECT   20   10                                                            
CONECT   21   14                                                            
CONECT   22   14                                                            
CONECT   23   16                                                            
CONECT   24   16                                                            
CONECT   25    6   15                                                       
CONECT   26   13   15                                                       
CONECT   27   13                                                            
CONECT   28   15                                                            
CONECT   29   12   16                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

COMPND    HMDB0253130
HETATM    1  O1  UNL     1      -0.536  -2.087  -1.529  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.080  -0.978  -0.921  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.309  -0.105  -0.391  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.101  -0.230  -0.401  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.727  -0.968   0.576  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.112  -1.052   0.511  1.00  0.00           C  
HETATM    7 CL1  UNL     1       3.925  -1.979   1.736  1.00  0.00          CL  
HETATM    8  C5  UNL     1       3.792  -0.408  -0.509  1.00  0.00           C  
HETATM    9  O2  UNL     1       5.166  -0.492  -0.574  1.00  0.00           O  
HETATM   10  C6  UNL     1       5.979   0.463   0.086  1.00  0.00           C  
HETATM   11  F1  UNL     1       5.722   1.744  -0.398  1.00  0.00           F  
HETATM   12  F2  UNL     1       5.719   0.444   1.423  1.00  0.00           F  
HETATM   13  C7  UNL     1       7.441   0.174  -0.191  1.00  0.00           C  
HETATM   14  F3  UNL     1       8.168   1.157   0.493  1.00  0.00           F  
HETATM   15  F4  UNL     1       7.704   0.315  -1.537  1.00  0.00           F  
HETATM   16  C8  UNL     1       3.144   0.328  -1.482  1.00  0.00           C  
HETATM   17 CL2  UNL     1       3.988   1.147  -2.775  1.00  0.00          CL  
HETATM   18  C9  UNL     1       1.784   0.410  -1.415  1.00  0.00           C  
HETATM   19  N2  UNL     1      -2.476  -0.792  -0.876  1.00  0.00           N  
HETATM   20  C10 UNL     1      -3.021   0.138  -0.169  1.00  0.00           C  
HETATM   21  O3  UNL     1      -2.185   0.973   0.565  1.00  0.00           O  
HETATM   22  C11 UNL     1      -4.482   0.316  -0.135  1.00  0.00           C  
HETATM   23  C12 UNL     1      -5.036   1.319   0.630  1.00  0.00           C  
HETATM   24  F5  UNL     1      -4.207   2.120   1.336  1.00  0.00           F  
HETATM   25  C13 UNL     1      -6.419   1.472   0.650  1.00  0.00           C  
HETATM   26  C14 UNL     1      -7.205   0.614  -0.098  1.00  0.00           C  
HETATM   27  C15 UNL     1      -6.674  -0.397  -0.872  1.00  0.00           C  
HETATM   28  C16 UNL     1      -5.285  -0.522  -0.869  1.00  0.00           C  
HETATM   29  F6  UNL     1      -4.723  -1.500  -1.614  1.00  0.00           F  
HETATM   30  H1  UNL     1      -0.606  -2.980  -1.033  1.00  0.00           H  
HETATM   31  H2  UNL     1       1.152  -1.457   1.359  1.00  0.00           H  
HETATM   32  H3  UNL     1       7.706  -0.838   0.144  1.00  0.00           H  
HETATM   33  H4  UNL     1       1.237   0.988  -2.174  1.00  0.00           H  
HETATM   34  H5  UNL     1      -1.880   0.746   1.506  1.00  0.00           H  
HETATM   35  H6  UNL     1      -6.848   2.258   1.250  1.00  0.00           H  
HETATM   36  H7  UNL     1      -8.300   0.727  -0.090  1.00  0.00           H  
HETATM   37  H8  UNL     1      -7.298  -1.069  -1.459  1.00  0.00           H  
CONECT    1    2   30
CONECT    2    3    3   19
CONECT    3    4
CONECT    4    5    5   18
CONECT    5    6   31
CONECT    6    7    8    8
CONECT    8    9   16
CONECT    9   10
CONECT   10   11   12   13
CONECT   13   14   15   32
CONECT   16   17   18   18
CONECT   18   33
CONECT   19   20   20
CONECT   20   21   22
CONECT   21   34
CONECT   22   23   23   28
CONECT   23   24   25
CONECT   25   26   26   35
CONECT   26   27   36
CONECT   27   28   28   37
CONECT   28   29
END

HMDB0253130
     RDKit          3D
Hexaflumuron
 37 38  0  0  0  0  0  0  0  0999 V2000
   -0.5358   -2.0866   -1.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803   -0.9775   -0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087   -0.1048   -0.3911 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010   -0.2301   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273   -0.9677    0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125   -1.0525    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249   -1.9789    1.7356 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7921   -0.4079   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1658   -0.4920   -0.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9788    0.4632    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7219    1.7436   -0.3979 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7194    0.4442    1.4230 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4406    0.1740   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1685    1.1569    0.4929 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7044    0.3145   -1.5373 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442    0.3281   -1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882    1.1470   -2.7752 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7843    0.4097   -1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765   -0.7916   -0.8761 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0212    0.1384   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848    0.9731    0.5647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4815    0.3162   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0358    1.3188    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2065    2.1204    1.3363 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4186    1.4719    0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2046    0.6143   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6744   -0.3970   -0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2855   -0.5222   -0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7234   -1.5003   -1.6137 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062   -2.9795   -1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525   -1.4574    1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7064   -0.8383    0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371    0.9877   -2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8798    0.7457    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8481    2.2584    1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2998    0.7268   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2982   -1.0688   -1.4589 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  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
  8 16  1  0
 16 17  1  0
 16 18  2  0
  2 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 18  4  1  0
 28 22  1  0
  1 30  1  0
  5 31  1  0
 13 32  1  0
 18 33  1  0
 21 34  1  0
 25 35  1  0
 26 36  1  0
 27 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(3,5-Dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl)-3-(2,6-difluorobenzoyl)urea	ChEBI
N-(((3,5-dichloro-4-(1,1,2,2-Tetrafluoroethoxy)phenyl)amino)carbonyl)-2,6-difluorobenzamide	MeSH
Sonet	MeSH
XRD 473	MeSH
XRD-473	MeSH
Hexafluoron	MeSH

Chemical Formula

C₁₆H₈Cl₂F₆N₂O₃

Average Molecular Weight

461.14

Monoisotopic Molecular Weight

459.9816165

IUPAC Name

({[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-C-hydroxycarbonimidoyl}imino)(2,6-difluorophenyl)methanol

Traditional Name

({[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-C-hydroxycarbonimidoyl}imino)(2,6-difluorophenyl)methanol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)

InChI Key

RGNPBRKPHBKNKX-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
2-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
Benzoic acid or derivatives
Benzoyl
Phenol ether
1,3-dichlorobenzene
Phenoxy compound
Halobenzene
Chlorobenzene
Fluorobenzene
Aryl halide
Aryl chloride
Aryl fluoride
Vinylogous halide
Carbonic acid derivative
Urea
Carboxylic acid derivative
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

aromatic ether (CHEBI:39383 )
organochlorine insecticide (CHEBI:39383 )
dichlorobenzene (CHEBI:39383 )
organofluorine insecticide (CHEBI:39383 )
N-acylurea (CHEBI:39383 )
benzoylurea insecticide (CHEBI:39383 )
Pesticides (C18861 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.34	ALOGPS
logP	6.53	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	2.01	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.41 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	92.74 m³·mol⁻¹	ChemAxon
Polarizability	35.71 Å³	ChemAxon
Number of Rings	2	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]+	192.982	30932474
DeepCCS	[M-H]-	190.624	30932474
DeepCCS	[M-2H]-	224.379	30932474
DeepCCS	[M+Na]+	199.6	30932474
AllCCS	[M+H]+	188.4	32859911
AllCCS	[M+H-H2O]+	186.0	32859911
AllCCS	[M+NH4]+	190.5	32859911
AllCCS	[M+Na]+	191.1	32859911
AllCCS	[M-H]-	169.6	32859911
AllCCS	[M+Na-2H]-	168.4	32859911
AllCCS	[M+HCOO]-	167.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hexaflumuron	OC(N=C(O)C1=C(F)C=CC=C1F)=NC1=CC(Cl)=C(OC(F)(F)C(F)F)C(Cl)=C1	3393.6	Standard polar	33892256
Hexaflumuron	OC(N=C(O)C1=C(F)C=CC=C1F)=NC1=CC(Cl)=C(OC(F)(F)C(F)F)C(Cl)=C1	2590.0	Standard non polar	33892256
Hexaflumuron	OC(N=C(O)C1=C(F)C=CC=C1F)=NC1=CC(Cl)=C(OC(F)(F)C(F)F)C(Cl)=C1	2713.7	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 - Hexaflumuron GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-8951100000-4d5e386cdbc45e3440f8	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexaflumuron GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexaflumuron GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexaflumuron GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexaflumuron GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexaflumuron GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexaflumuron GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexaflumuron 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexaflumuron 10V, Positive-QTOF	splash10-03di-0904800000-ddaf9bb97775763fe23b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexaflumuron 20V, Positive-QTOF	splash10-052f-0901100000-d0919ffc514d7ac4b902	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexaflumuron 40V, Positive-QTOF	splash10-0zfu-0901000000-32b0349a2cbb8adcd1aa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexaflumuron 10V, Negative-QTOF	splash10-0a4i-0429200000-c9f6cde64588b4304ac5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexaflumuron 20V, Negative-QTOF	splash10-0a4i-0955200000-bbd12e97fe5c6c12995f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexaflumuron 40V, Negative-QTOF	splash10-01p9-2971000000-19752cd252bc93363a13	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexaflumuron 10V, Positive-QTOF	splash10-0a4i-0900300000-39afa4200b29068bee8c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexaflumuron 20V, Positive-QTOF	splash10-0a4i-0900000000-99f5e9c160f0a0d71d59	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexaflumuron 40V, Positive-QTOF	splash10-052f-1911100000-f1fb8c362edf512028f3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexaflumuron 10V, Negative-QTOF	splash10-052r-1030900000-5993a9ab830ca1c2b3b1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexaflumuron 20V, Negative-QTOF	splash10-0a6u-4290200000-eb6d8724dffe6a0d6f9f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexaflumuron 40V, Negative-QTOF	splash10-0006-9400000000-8f21db49c69c0ab6b76e	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

82839

KEGG Compound ID

C18861

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

39383

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 Hexaflumuron (HMDB0253130)

MOL for HMDB0253130 (Hexaflumuron)

3D MOL for HMDB0253130 (Hexaflumuron)

3D SDF for HMDB0253130 (Hexaflumuron)

3D-SDF for HMDB0253130 (Hexaflumuron)

PDB for HMDB0253130 (Hexaflumuron)

3D PDB for HMDB0253130 (Hexaflumuron)

SMILES for HMDB0253130 (Hexaflumuron)

INCHI for HMDB0253130 (Hexaflumuron)

Structure for HMDB0253130 (Hexaflumuron)

3D Structure for HMDB0253130 (Hexaflumuron)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra