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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:35:45 UTC

Update Date

2021-09-26 23:03:09 UTC

HMDB ID

HMDB0251262

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Diflufenican

Description

diflufenican belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group. diflufenican is an extremely weak basic (essentially neutral) compound (based on its pKa). A pyridinecarboxamide that is pyridine-3-carboxamide substituted by a 2,4-difluorophenyl group at the carbamoyl nitrogen and a 3-(trifluoromethyl)phenoxy group at position 2. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diflufenican is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diflufenican 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

  Mrv1572004191602152D          

 28 30  0  0  0  0            999 V2000
    0.7145   -2.8875    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
    0.0000   -2.4750    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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    3.5724   -2.8875    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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   -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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    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
   -1.4289   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.9520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.5230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  4  2  0  0  0  0
 13  9  1  0  0  0  0
 14  5  1  0  0  0  0
 15 10  1  0  0  0  0
 16  7  1  0  0  0  0
 16 15  2  0  0  0  0
 17 14  1  0  0  0  0
 18 14  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 15  1  0  0  0  0
 22 19  1  0  0  0  0
 23 19  1  0  0  0  0
 24 19  1  0  0  0  0
 25  8  2  0  0  0  0
 25 18  1  0  0  0  0
 26 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 17  2  0  0  0  0
 28 13  1  0  0  0  0
 28 18  1  0  0  0  0
M  END

HMDB0251262
     RDKit          3D
Diflufenican
 39 41  0  0  0  0  0  0  0  0999 V2000
   -2.6373   -0.4524   -2.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067   -0.6522   -1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7561   -0.3393   -0.1165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976    0.1606    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708    0.1184    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2899    0.5864    0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1053    1.1119    2.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1338    1.5658    2.7503 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308    1.1725    2.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573    0.7084    1.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254    0.7790    2.3737 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239   -1.1766   -2.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240   -1.4566   -3.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471   -1.9891   -4.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022   -2.2476   -3.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -1.9800   -2.2037 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426   -1.4379   -1.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0071   -1.2145   -0.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725   -0.1549    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707    1.1449    0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    2.1913    0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637    1.8758    1.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981    0.5518    1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1054    0.2386    2.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2012    0.7329    3.3963 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420   -1.1422    2.1491 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0795    0.8223    1.3058 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0141   -0.4509    0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293   -0.5041    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3754   -0.2990   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2952    0.5316    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7076    1.5999    3.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4668   -1.2394   -4.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4867   -2.2150   -5.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424   -2.6723   -4.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060    1.3861   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940    3.2021    0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0107    2.6237    1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3206   -1.4802    0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 23 28  2  0
 10  4  1  0
 17 12  1  0
 28 19  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  9 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
 28 39  1  0
M  END

  Mrv1572004191602152D          

 28 30  0  0  0  0            999 V2000
    0.7145   -2.8875    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
    0.0000   -2.4750    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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    3.5724   -2.8875    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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   -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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    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
   -1.4289   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.9520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.5230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  4  2  0  0  0  0
 13  9  1  0  0  0  0
 14  5  1  0  0  0  0
 15 10  1  0  0  0  0
 16  7  1  0  0  0  0
 16 15  2  0  0  0  0
 17 14  1  0  0  0  0
 18 14  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 15  1  0  0  0  0
 22 19  1  0  0  0  0
 23 19  1  0  0  0  0
 24 19  1  0  0  0  0
 25  8  2  0  0  0  0
 25 18  1  0  0  0  0
 26 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 17  2  0  0  0  0
 28 13  1  0  0  0  0
 28 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251262

> <DATABASE_NAME>
hmdb

> <SMILES>
FC1=CC(F)=C(NC(=O)C2=C(OC3=CC=CC(=C3)C(F)(F)F)N=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)

> <INCHI_KEY>
WYEHFWKAOXOVJD-UHFFFAOYSA-N

> <FORMULA>
C19H11F5N2O2

> <MOLECULAR_WEIGHT>
394.301

> <EXACT_MASS>
394.074068417

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
32.70697156828417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
5.1054552619999995

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.269492021154347

> <JCHEM_PKA_STRONGEST_BASIC>
0.6039399170066909

> <JCHEM_POLAR_SURFACE_AREA>
51.22

> <JCHEM_REFRACTIVITY>
92.39540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diflufenican

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251262
     RDKit          3D
Diflufenican
 39 41  0  0  0  0  0  0  0  0999 V2000
   -2.6373   -0.4524   -2.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067   -0.6522   -1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7561   -0.3393   -0.1165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976    0.1606    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708    0.1184    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2899    0.5864    0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1053    1.1119    2.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1338    1.5658    2.7503 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308    1.1725    2.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573    0.7084    1.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254    0.7790    2.3737 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239   -1.1766   -2.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240   -1.4566   -3.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471   -1.9891   -4.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022   -2.2476   -3.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -1.9800   -2.2037 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426   -1.4379   -1.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0071   -1.2145   -0.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725   -0.1549    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707    1.1449    0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    2.1913    0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637    1.8758    1.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981    0.5518    1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1054    0.2386    2.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2012    0.7329    3.3963 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420   -1.1422    2.1491 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0795    0.8223    1.3058 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0141   -0.4509    0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293   -0.5041    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3754   -0.2990   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2952    0.5316    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7076    1.5999    3.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4668   -1.2394   -4.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4867   -2.2150   -5.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424   -2.6723   -4.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060    1.3861   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940    3.2021    0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0107    2.6237    1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3206   -1.4802    0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 23 28  2  0
 10  4  1  0
 17 12  1  0
 28 19  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  9 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
 28 39  1  0
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -5.390   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       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  F   UNK     0       8.002   6.160   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      -2.667  -1.540   0.000  0.00  0.00           F+0
HETATM   23  F   UNK     0      -2.104  -3.644   0.000  0.00  0.00           F+0
HETATM   24  F   UNK     0      -0.564  -0.976   0.000  0.00  0.00           F+0
HETATM   25  N   UNK     0       5.335  -4.620   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       8.002   0.000   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
CONECT    1    3    4                                                       
CONECT    2    5    8                                                       
CONECT    3    1   11                                                       
CONECT    4    1   13                                                       
CONECT    5    2   14                                                       
CONECT    6    7   12                                                       
CONECT    7    6   16                                                       
CONECT    8    2   25                                                       
CONECT    9   11   13                                                       
CONECT   10   12   15                                                       
CONECT   11    3    9   19                                                  
CONECT   12    6   10   20                                                  
CONECT   13    4    9   28                                                  
CONECT   14    5   17   18                                                  
CONECT   15   10   16   21                                                  
CONECT   16    7   15   26                                                  
CONECT   17   14   26   27                                                  
CONECT   18   14   25   28                                                  
CONECT   19   11   22   23   24                                             
CONECT   20   12                                                            
CONECT   21   15                                                            
CONECT   22   19                                                            
CONECT   23   19                                                            
CONECT   24   19                                                            
CONECT   25    8   18                                                       
CONECT   26   16   17                                                       
CONECT   27   17                                                            
CONECT   28   13   18                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0251262
HETATM    1  O1  UNL     1      -2.637  -0.452  -2.188  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.607  -0.652  -1.460  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.756  -0.339  -0.116  1.00  0.00           N  
HETATM    4  C2  UNL     1      -2.898   0.161   0.555  1.00  0.00           C  
HETATM    5  C3  UNL     1      -4.171   0.118   0.063  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.290   0.586   0.778  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.105   1.112   2.030  1.00  0.00           C  
HETATM    8  F1  UNL     1      -6.134   1.566   2.750  1.00  0.00           F  
HETATM    9  C6  UNL     1      -3.831   1.172   2.562  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.757   0.708   1.841  1.00  0.00           C  
HETATM   11  F2  UNL     1      -1.525   0.779   2.374  1.00  0.00           F  
HETATM   12  C8  UNL     1      -0.424  -1.177  -2.124  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.524  -1.457  -3.507  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.547  -1.989  -4.169  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.702  -2.248  -3.498  1.00  0.00           C  
HETATM   16  N2  UNL     1       1.786  -1.980  -2.204  1.00  0.00           N  
HETATM   17  C12 UNL     1       0.743  -1.438  -1.465  1.00  0.00           C  
HETATM   18  O2  UNL     1       1.007  -1.214  -0.152  1.00  0.00           O  
HETATM   19  C13 UNL     1       1.772  -0.155   0.359  1.00  0.00           C  
HETATM   20  C14 UNL     1       1.371   1.145   0.322  1.00  0.00           C  
HETATM   21  C15 UNL     1       2.141   2.191   0.833  1.00  0.00           C  
HETATM   22  C16 UNL     1       3.364   1.876   1.403  1.00  0.00           C  
HETATM   23  C17 UNL     1       3.798   0.552   1.457  1.00  0.00           C  
HETATM   24  C18 UNL     1       5.105   0.239   2.094  1.00  0.00           C  
HETATM   25  F3  UNL     1       5.201   0.733   3.396  1.00  0.00           F  
HETATM   26  F4  UNL     1       5.242  -1.142   2.149  1.00  0.00           F  
HETATM   27  F5  UNL     1       6.080   0.822   1.306  1.00  0.00           F  
HETATM   28  C19 UNL     1       3.014  -0.451   0.941  1.00  0.00           C  
HETATM   29  H1  UNL     1      -0.929  -0.504   0.529  1.00  0.00           H  
HETATM   30  H2  UNL     1      -4.375  -0.299  -0.918  1.00  0.00           H  
HETATM   31  H3  UNL     1      -6.295   0.532   0.364  1.00  0.00           H  
HETATM   32  H4  UNL     1      -3.708   1.600   3.560  1.00  0.00           H  
HETATM   33  H5  UNL     1      -1.467  -1.239  -4.004  1.00  0.00           H  
HETATM   34  H6  UNL     1       0.487  -2.215  -5.233  1.00  0.00           H  
HETATM   35  H7  UNL     1       2.542  -2.672  -4.062  1.00  0.00           H  
HETATM   36  H8  UNL     1       0.406   1.386  -0.131  1.00  0.00           H  
HETATM   37  H9  UNL     1       1.794   3.202   0.782  1.00  0.00           H  
HETATM   38  H10 UNL     1       4.011   2.624   1.816  1.00  0.00           H  
HETATM   39  H11 UNL     1       3.321  -1.480   0.970  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4   29
CONECT    4    5    5   10
CONECT    5    6   30
CONECT    6    7    7   31
CONECT    7    8    9
CONECT    9   10   10   32
CONECT   10   11
CONECT   12   13   13   17
CONECT   13   14   33
CONECT   14   15   15   34
CONECT   15   16   35
CONECT   16   17   17
CONECT   17   18
CONECT   18   19
CONECT   19   20   20   28
CONECT   20   21   36
CONECT   21   22   22   37
CONECT   22   23   38
CONECT   23   24   28   28
CONECT   24   25   26   27
CONECT   28   39
END

HMDB0251262
     RDKit          3D
Diflufenican
 39 41  0  0  0  0  0  0  0  0999 V2000
   -2.6373   -0.4524   -2.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067   -0.6522   -1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7561   -0.3393   -0.1165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976    0.1606    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708    0.1184    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2899    0.5864    0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1053    1.1119    2.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1338    1.5658    2.7503 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308    1.1725    2.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573    0.7084    1.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254    0.7790    2.3737 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239   -1.1766   -2.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240   -1.4566   -3.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471   -1.9891   -4.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022   -2.2476   -3.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -1.9800   -2.2037 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426   -1.4379   -1.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0071   -1.2145   -0.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725   -0.1549    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707    1.1449    0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    2.1913    0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637    1.8758    1.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981    0.5518    1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1054    0.2386    2.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2012    0.7329    3.3963 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420   -1.1422    2.1491 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0795    0.8223    1.3058 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0141   -0.4509    0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293   -0.5041    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3754   -0.2990   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2952    0.5316    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7076    1.5999    3.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4668   -1.2394   -4.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4867   -2.2150   -5.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424   -2.6723   -4.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060    1.3861   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940    3.2021    0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0107    2.6237    1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3206   -1.4802    0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 23 28  2  0
 10  4  1  0
 17 12  1  0
 28 19  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  9 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
 28 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2',4'-Difluoro-2-(alpha,alpha,alpha-trifluoro-m-tolyloxy)nicotinanilide	ChEBI
2',4'-Difluoro-2-(a,a,a-trifluoro-m-tolyloxy)nicotinanilide	Generator
2',4'-Difluoro-2-(α,α,α-trifluoro-m-tolyloxy)nicotinanilide	Generator
Diflufenican	MeSH

Chemical Formula

C₁₉H₁₁F₅N₂O₂

Average Molecular Weight

394.301

Monoisotopic Molecular Weight

394.074068417

IUPAC Name

N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide

Traditional Name

diflufenican

CAS Registry Number

Not Available

SMILES

FC1=CC(F)=C(NC(=O)C2=C(OC3=CC=CC(=C3)C(F)(F)F)N=CC=C2)C=C1

InChI Identifier

InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)

InChI Key

WYEHFWKAOXOVJD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Aromatic anilides

Alternative Parents

Substituents

Aromatic anilide
Diaryl ether
Trifluoromethylbenzene
Nicotinamide
Pyridine carboxylic acid or derivatives
Pyridinecarboxamide
Phenoxy compound
Phenol ether
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Pyridine
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Ether
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Alkyl halide
Organic oxide
Alkyl fluoride
Organopnictogen compound
Organic oxygen compound
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

aromatic ether (CHEBI:81824 )
(trifluoromethyl)benzenes (CHEBI:81824 )
pyridinecarboxamide (CHEBI:81824 )
Pyridine herbicides (C18549 )

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	4.47	ALOGPS
logP	5.11	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	10.27	ChemAxon
pKa (Strongest Basic)	0.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	51.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	92.4 m³·mol⁻¹	ChemAxon
Polarizability	32.71 Å³	ChemAxon
Number of Rings	3	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]+	193.069	30932474
DeepCCS	[M-H]-	190.711	30932474
DeepCCS	[M-2H]-	224.546	30932474
DeepCCS	[M+Na]+	199.689	30932474
AllCCS	[M+H]+	185.6	32859911
AllCCS	[M+H-H2O]+	182.8	32859911
AllCCS	[M+NH4]+	188.1	32859911
AllCCS	[M+Na]+	188.9	32859911
AllCCS	[M-H]-	178.6	32859911
AllCCS	[M+Na-2H]-	177.3	32859911
AllCCS	[M+HCOO]-	176.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diflufenican	FC1=CC(F)=C(NC(=O)C2=C(OC3=CC=CC(=C3)C(F)(F)F)N=CC=C2)C=C1	3111.4	Standard polar	33892256
Diflufenican	FC1=CC(F)=C(NC(=O)C2=C(OC3=CC=CC(=C3)C(F)(F)F)N=CC=C2)C=C1	2554.1	Standard non polar	33892256
Diflufenican	FC1=CC(F)=C(NC(=O)C2=C(OC3=CC=CC(=C3)C(F)(F)F)N=CC=C2)C=C1	2383.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Diflufenican,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=CN=C1OC1=CC=CC(C(F)(F)F)=C1)C1=CC=C(F)C=C1F	2370.6	Semi standard non polar	33892256
Diflufenican,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=CN=C1OC1=CC=CC(C(F)(F)F)=C1)C1=CC=C(F)C=C1F	2366.5	Standard non polar	33892256
Diflufenican,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=CN=C1OC1=CC=CC(C(F)(F)F)=C1)C1=CC=C(F)C=C1F	2825.4	Standard polar	33892256
Diflufenican,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CN=C1OC1=CC=CC(C(F)(F)F)=C1)C1=CC=C(F)C=C1F	2552.0	Semi standard non polar	33892256
Diflufenican,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CN=C1OC1=CC=CC(C(F)(F)F)=C1)C1=CC=C(F)C=C1F	2547.3	Standard non polar	33892256
Diflufenican,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CN=C1OC1=CC=CC(C(F)(F)F)=C1)C1=CC=C(F)C=C1F	2914.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Diflufenican GC-MS (Non-derivatized) - 70eV, Positive	splash10-00or-4957000000-cf0e6387de984950d4fb	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diflufenican GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diflufenican 15V, Positive-QTOF	splash10-0002-0009000000-118ee858fe041e7c5323	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diflufenican 30V, Positive-QTOF	splash10-014i-0093000000-06cb23a1376c7e7a6f34	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diflufenican 55V, Negative-QTOF	splash10-0fi0-0009000000-b5ee54f8fca704e34f12	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diflufenican 35V, Negative-QTOF	splash10-0fi0-0009000000-185443b62147fca5d7ce	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diflufenican 90V, Negative-QTOF	splash10-03dl-2960000000-f4d294f0cf825b149929	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diflufenican 60V, Negative-QTOF	splash10-0udi-0290000000-a5dcad64572fa825e94c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diflufenican 75V, Negative-QTOF	splash10-0ik9-1590000000-e80c86798d880b17656f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diflufenican 40V, Negative-QTOF	splash10-0uk9-0190000000-fd6368db715a8e763fb4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diflufenican 45V, Negative-QTOF	splash10-0fki-0292000000-bb34bc069b0ca42b264e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diflufenican 30V, Negative-QTOF	splash10-00di-0198000000-366cfcb5bf7e52eb4749	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diflufenican 15V, Negative-QTOF	splash10-00fu-0019000000-d70c7a3d778dd19ff78d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diflufenican 50V, Positive-QTOF	splash10-014i-0290000000-a0bdbb94e05d66015aab	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diflufenican 30V, Negative-QTOF	splash10-00di-0190000000-ef74a582e729f22895c6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diflufenican 20V, Negative-QTOF	splash10-00di-0192000000-5bc39478a799fcb6cb7f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diflufenican 10V, Negative-QTOF	splash10-00dl-0049000000-5ef3f2f784c7d548da2a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diflufenican 30V, Positive-QTOF	splash10-014i-0090000000-9495dab4bd46ca77bb4a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diflufenican 90V, Positive-QTOF	splash10-03dl-2960000000-ecdee75a4b165b59a4d8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diflufenican 40V, Positive-QTOF	splash10-014i-0090000000-f741650eee1bf83eeba1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diflufenican 20V, Positive-QTOF	splash10-00kb-0069000000-cbfe9e426006c5d84da2	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diflufenican 10V, Positive-QTOF	splash10-0002-0009000000-6045e8ebc88e73973993	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diflufenican 20V, Positive-QTOF	splash10-0002-0029000000-2152df4c85aedeea4d89	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diflufenican 40V, Positive-QTOF	splash10-0udi-9640000000-e02922059fb1891b8a94	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diflufenican 10V, Negative-QTOF	splash10-000f-0249000000-767366a0d483845cc5b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diflufenican 20V, Negative-QTOF	splash10-000i-0290000000-6d67a7f5443934e922e5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diflufenican 40V, Negative-QTOF	splash10-0f7a-6920000000-71a816df5441581f81fa	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

Not Available

KEGG Compound ID

C18549

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91735

PDB ID

Not Available

ChEBI ID

81824

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 Diflufenican (HMDB0251262)

MOL for HMDB0251262 (Diflufenican)

3D MOL for HMDB0251262 (Diflufenican)

3D SDF for HMDB0251262 (Diflufenican)

3D-SDF for HMDB0251262 (Diflufenican)

PDB for HMDB0251262 (Diflufenican)

3D PDB for HMDB0251262 (Diflufenican)

SMILES for HMDB0251262 (Diflufenican)

INCHI for HMDB0251262 (Diflufenican)

Structure for HMDB0251262 (Diflufenican)

3D Structure for HMDB0251262 (Diflufenican)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra