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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:00:44 UTC

Update Date

2022-03-07 02:56:58 UTC

HMDB ID

HMDB0041341

Secondary Accession Numbers

HMDB41341

Metabolite Identification

Common Name

Flupoxam

Description

Flupoxam belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group. Based on a literature review very few articles have been published on Flupoxam.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061312352D          

 31 33  0  0  0  0            999 V2000
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458    2.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874    1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7851    1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2267   -0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720    1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3435    2.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0551   -0.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8836   -1.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1282    2.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8621   -1.1264    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2482   -0.7834    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7121   -2.5688    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6906   -1.9334    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0766   -1.5904    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.4005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    0.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6136    0.4041    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
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  2  0  0  0  0
 13  8  1  0  0  0  0
 14  7  2  0  0  0  0
 14 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 11  1  0  0  0  0
 18 10  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  1  0  0  0  0
 21 18  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 19  1  0  0  0  0
 25 19  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 27 17  2  0  0  0  0
 28 16  2  0  0  0  0
 29 13  1  0  0  0  0
 29 17  1  0  0  0  0
 29 28  1  0  0  0  0
 30 15  2  0  0  0  0
 31  9  1  0  0  0  0
 31 10  1  0  0  0  0
M  END

HMDB0041341
     RDKit          3D
Flupoxam
 45 47  0  0  0  0  0  0  0  0999 V2000
   -2.4325    3.1383   -4.4967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2341    2.7622   -3.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3296    3.3318   -3.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7925    1.6936   -2.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4824    1.2651   -1.4275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560    0.2761   -0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2413   -0.4090    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572   -1.4033    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0868   -1.9925    2.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2935   -1.6191    2.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9868   -0.6177    2.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4609   -0.0221    0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368    0.0931   -1.4995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5501   -0.7772   -1.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5705   -2.0092   -1.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194   -2.8328   -1.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6019   -2.4312   -1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797   -3.4896   -0.8175 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6358   -1.2054   -0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332   -0.8064    0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6804    0.4347    0.9742 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6558    0.9324    1.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155    1.1026    1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6096   -0.0524    0.7308 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9669    2.0776    0.2048 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    1.6576    2.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064    1.7828    1.6226 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1376    0.7132    3.2482 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547    2.8667    2.7247 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5486   -0.3781   -0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6836    0.9776   -2.5167 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296    2.8174   -5.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763    3.7130   -4.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974   -1.7328    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5265   -2.7946    2.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7423   -2.0686    3.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9535   -0.2665    2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0530    0.7766    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410   -2.2681   -2.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021   -3.8065   -2.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480   -0.8213   -0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9909   -1.5558    1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6806    0.3761    2.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3229    1.9759    2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571    0.5959   -0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 19 30  2  0
 13 31  1  0
 31  4  2  0
 12  7  1  0
 30 14  1  0
  1 32  1  0
  1 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 15 39  1  0
 16 40  1  0
 20 41  1  0
 20 42  1  0
 22 43  1  0
 22 44  1  0
 30 45  1  0
M  END


  Mrv0541 05061312352D          

 31 33  0  0  0  0            999 V2000
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458    2.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874    1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7851    1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2267   -0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720    1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3435    2.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0551   -0.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8836   -1.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1282    2.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8621   -1.1264    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2482   -0.7834    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7121   -2.5688    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6906   -1.9334    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0766   -1.5904    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.4005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    0.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6136    0.4041    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
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  2  0  0  0  0
 13  8  1  0  0  0  0
 14  7  2  0  0  0  0
 14 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 11  1  0  0  0  0
 18 10  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  1  0  0  0  0
 21 18  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 19  1  0  0  0  0
 25 19  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 27 17  2  0  0  0  0
 28 16  2  0  0  0  0
 29 13  1  0  0  0  0
 29 17  1  0  0  0  0
 29 28  1  0  0  0  0
 30 15  2  0  0  0  0
 31  9  1  0  0  0  0
 31 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041341

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)C1=NN(C(=N1)C1=CC=CC=C1)C1=CC=C(Cl)C(COCC(F)(F)C(F)(F)F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H14ClF5N4O2/c20-14-7-6-13(8-12(14)9-31-10-18(21,22)19(23,24)25)29-17(11-4-2-1-3-5-11)27-16(28-29)15(26)30/h1-8H,9-10H2,(H2,26,30)

> <INCHI_KEY>
AOQMRUTZEYVDIL-UHFFFAOYSA-N

> <FORMULA>
C19H14ClF5N4O2

> <MOLECULAR_WEIGHT>
460.785

> <EXACT_MASS>
460.072544444

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.562840322103696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{4-chloro-3-[(2,2,3,3,3-pentafluoropropoxy)methyl]phenyl}-5-phenyl-1H-1,2,4-triazole-3-carboxamide

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
4.939351654666667

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.316186730875128

> <JCHEM_PKA_STRONGEST_BASIC>
-1.601583017503231

> <JCHEM_POLAR_SURFACE_AREA>
83.03

> <JCHEM_REFRACTIVITY>
113.92470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flupoxam

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041341
     RDKit          3D
Flupoxam
 45 47  0  0  0  0  0  0  0  0999 V2000
   -2.4325    3.1383   -4.4967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2341    2.7622   -3.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3296    3.3318   -3.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7925    1.6936   -2.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4824    1.2651   -1.4275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560    0.2761   -0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2413   -0.4090    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572   -1.4033    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0868   -1.9925    2.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2935   -1.6191    2.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9868   -0.6177    2.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4609   -0.0221    0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368    0.0931   -1.4995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5501   -0.7772   -1.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5705   -2.0092   -1.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194   -2.8328   -1.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6019   -2.4312   -1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797   -3.4896   -0.8175 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6358   -1.2054   -0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332   -0.8064    0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6804    0.4347    0.9742 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6558    0.9324    1.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155    1.1026    1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6096   -0.0524    0.7308 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9669    2.0776    0.2048 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    1.6576    2.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064    1.7828    1.6226 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1376    0.7132    3.2482 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547    2.8667    2.7247 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5486   -0.3781   -0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6836    0.9776   -2.5167 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296    2.8174   -5.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763    3.7130   -4.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974   -1.7328    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5265   -2.7946    2.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7423   -2.0686    3.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9535   -0.2665    2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0530    0.7766    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410   -2.2681   -2.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021   -3.8065   -2.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480   -0.8213   -0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9909   -1.5558    1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6806    0.3761    2.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3229    1.9759    2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571    0.5959   -0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 19 30  2  0
 13 31  1  0
 31  4  2  0
 12  7  1  0
 30 14  1  0
  1 32  1  0
  1 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 15 39  1  0
 16 40  1  0
 20 41  1  0
 20 42  1  0
 22 43  1  0
 22 44  1  0
 30 45  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.468   8.895   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.802   8.125   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.135   8.125   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.802   6.585   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.135   6.585   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.499   5.352   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.963   5.828   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.323   2.815   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.932   2.261   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.757  -0.276   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.468   5.815   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.788   3.291   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.179   3.846   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.108   4.798   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.793   0.659   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.698   1.905   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.468   4.275   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.436  -1.782   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.116  -3.289   0.000  0.00  0.00           C+0
HETATM   20 Cl   UNK     0      -9.573   5.273   0.000  0.00  0.00          Cl+0
HETATM   21  F   UNK     0     -10.943  -2.103   0.000  0.00  0.00           F+0
HETATM   22  F   UNK     0      -7.930  -1.462   0.000  0.00  0.00           F+0
HETATM   23  F   UNK     0      -8.796  -4.795   0.000  0.00  0.00           F+0
HETATM   24  F   UNK     0     -10.622  -3.609   0.000  0.00  0.00           F+0
HETATM   25  F   UNK     0      -7.610  -2.969   0.000  0.00  0.00           F+0
HETATM   26  N   UNK     0      -1.419  -0.748   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      -1.222   3.370   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      -3.238   1.905   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      -3.714   3.370   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0       0.739   0.820   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -8.612   0.754   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2   11                                                       
CONECT    5    3   11                                                       
CONECT    6    7   13                                                       
CONECT    7    6   14                                                       
CONECT    8   12   13                                                       
CONECT    9   12   31                                                       
CONECT   10   18   31                                                       
CONECT   11    4    5   17                                                  
CONECT   12    8    9   14                                                  
CONECT   13    6    8   29                                                  
CONECT   14    7   12   20                                                  
CONECT   15   16   26   30                                                  
CONECT   16   15   27   28                                                  
CONECT   17   11   27   29                                                  
CONECT   18   10   19   21   22                                             
CONECT   19   18   23   24   25                                             
CONECT   20   14                                                            
CONECT   21   18                                                            
CONECT   22   18                                                            
CONECT   23   19                                                            
CONECT   24   19                                                            
CONECT   25   19                                                            
CONECT   26   15                                                            
CONECT   27   16   17                                                       
CONECT   28   16   29                                                       
CONECT   29   13   17   28                                                  
CONECT   30   15                                                            
CONECT   31    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0041341
HETATM    1  N1  UNL     1      -2.433   3.138  -4.497  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.234   2.762  -3.410  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.330   3.332  -3.217  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.792   1.694  -2.488  1.00  0.00           C  
HETATM    5  N2  UNL     1      -3.482   1.265  -1.427  1.00  0.00           N  
HETATM    6  C3  UNL     1      -2.756   0.276  -0.827  1.00  0.00           C  
HETATM    7  C4  UNL     1      -3.241  -0.409   0.376  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.557  -1.403   1.017  1.00  0.00           C  
HETATM    9  C6  UNL     1      -3.087  -1.992   2.141  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.294  -1.619   2.656  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.987  -0.618   2.015  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.461  -0.022   0.886  1.00  0.00           C  
HETATM   13  N3  UNL     1      -1.637   0.093  -1.499  1.00  0.00           N  
HETATM   14  C10 UNL     1      -0.550  -0.777  -1.327  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.570  -2.009  -1.950  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.519  -2.833  -1.785  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.602  -2.431  -1.017  1.00  0.00           C  
HETATM   18 CL1  UNL     1       2.980  -3.490  -0.818  1.00  0.00          CL  
HETATM   19  C14 UNL     1       1.636  -1.205  -0.390  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.833  -0.806   0.438  1.00  0.00           C  
HETATM   21  O2  UNL     1       2.680   0.435   0.974  1.00  0.00           O  
HETATM   22  C16 UNL     1       3.656   0.932   1.767  1.00  0.00           C  
HETATM   23  C17 UNL     1       5.016   1.103   1.185  1.00  0.00           C  
HETATM   24  F1  UNL     1       5.610  -0.052   0.731  1.00  0.00           F  
HETATM   25  F2  UNL     1       4.967   2.078   0.205  1.00  0.00           F  
HETATM   26  C18 UNL     1       5.967   1.658   2.255  1.00  0.00           C  
HETATM   27  F3  UNL     1       7.206   1.783   1.623  1.00  0.00           F  
HETATM   28  F4  UNL     1       6.138   0.713   3.248  1.00  0.00           F  
HETATM   29  F5  UNL     1       5.555   2.867   2.725  1.00  0.00           F  
HETATM   30  C19 UNL     1       0.549  -0.378  -0.551  1.00  0.00           C  
HETATM   31  N4  UNL     1      -1.684   0.978  -2.517  1.00  0.00           N  
HETATM   32  H1  UNL     1      -2.730   2.817  -5.459  1.00  0.00           H  
HETATM   33  H2  UNL     1      -1.576   3.713  -4.356  1.00  0.00           H  
HETATM   34  H3  UNL     1      -1.597  -1.733   0.646  1.00  0.00           H  
HETATM   35  H4  UNL     1      -2.527  -2.795   2.652  1.00  0.00           H  
HETATM   36  H5  UNL     1      -4.742  -2.069   3.550  1.00  0.00           H  
HETATM   37  H6  UNL     1      -5.953  -0.266   2.365  1.00  0.00           H  
HETATM   38  H7  UNL     1      -5.053   0.777   0.405  1.00  0.00           H  
HETATM   39  H8  UNL     1      -1.441  -2.268  -2.536  1.00  0.00           H  
HETATM   40  H9  UNL     1       0.502  -3.806  -2.278  1.00  0.00           H  
HETATM   41  H10 UNL     1       3.748  -0.821  -0.224  1.00  0.00           H  
HETATM   42  H11 UNL     1       2.991  -1.556   1.215  1.00  0.00           H  
HETATM   43  H12 UNL     1       3.681   0.376   2.733  1.00  0.00           H  
HETATM   44  H13 UNL     1       3.323   1.976   2.067  1.00  0.00           H  
HETATM   45  H14 UNL     1       0.557   0.596  -0.063  1.00  0.00           H  
CONECT    1    2   32   33
CONECT    2    3    3    4
CONECT    4    5   31   31
CONECT    5    6    6
CONECT    6    7   13
CONECT    7    8    8   12
CONECT    8    9   34
CONECT    9   10   10   35
CONECT   10   11   36
CONECT   11   12   12   37
CONECT   12   38
CONECT   13   14   31
CONECT   14   15   15   30
CONECT   15   16   39
CONECT   16   17   17   40
CONECT   17   18   19
CONECT   19   20   30   30
CONECT   20   21   41   42
CONECT   21   22
CONECT   22   23   43   44
CONECT   23   24   25   26
CONECT   26   27   28   29
CONECT   30   45
END

HMDB0041341
     RDKit          3D
Flupoxam
 45 47  0  0  0  0  0  0  0  0999 V2000
   -2.4325    3.1383   -4.4967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2341    2.7622   -3.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3296    3.3318   -3.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7925    1.6936   -2.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4824    1.2651   -1.4275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560    0.2761   -0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2413   -0.4090    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572   -1.4033    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0868   -1.9925    2.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2935   -1.6191    2.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9868   -0.6177    2.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4609   -0.0221    0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368    0.0931   -1.4995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5501   -0.7772   -1.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5705   -2.0092   -1.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194   -2.8328   -1.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6019   -2.4312   -1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797   -3.4896   -0.8175 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6358   -1.2054   -0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332   -0.8064    0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6804    0.4347    0.9742 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6558    0.9324    1.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155    1.1026    1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6096   -0.0524    0.7308 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9669    2.0776    0.2048 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    1.6576    2.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064    1.7828    1.6226 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1376    0.7132    3.2482 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547    2.8667    2.7247 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5486   -0.3781   -0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6836    0.9776   -2.5167 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296    2.8174   -5.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763    3.7130   -4.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974   -1.7328    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5265   -2.7946    2.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7423   -2.0686    3.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9535   -0.2665    2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0530    0.7766    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410   -2.2681   -2.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021   -3.8065   -2.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480   -0.8213   -0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9909   -1.5558    1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6806    0.3761    2.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3229    1.9759    2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571    0.5959   -0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 19 30  2  0
 13 31  1  0
 31  4  2  0
 12  7  1  0
 30 14  1  0
  1 32  1  0
  1 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 15 39  1  0
 16 40  1  0
 20 41  1  0
 20 42  1  0
 22 43  1  0
 22 44  1  0
 30 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-[4-chloro-3-[(2,2,3,3,3-Pentafluoropropoxy)methyl]phenyl]-5-phenyl-1H-1,2,4-triazole-3-carboxamide, 9ci	HMDB
Flupoxam	HMDB
KNW-739	HMDB
MON-18500	HMDB

Chemical Formula

C₁₉H₁₄ClF₅N₄O₂

Average Molecular Weight

460.785

Monoisotopic Molecular Weight

460.072544444

IUPAC Name

1-{4-chloro-3-[(2,2,3,3,3-pentafluoropropoxy)methyl]phenyl}-5-phenyl-1H-1,2,4-triazole-3-carboxamide

Traditional Name

flupoxam

CAS Registry Number

119126-15-7

SMILES

NC(=O)C1=NN(C(=N1)C1=CC=CC=C1)C1=CC=C(Cl)C(COCC(F)(F)C(F)(F)F)=C1

InChI Identifier

InChI=1S/C19H14ClF5N4O2/c20-14-7-6-13(8-12(14)9-31-10-18(21,22)19(23,24)25)29-17(11-4-2-1-3-5-11)27-16(28-29)15(26)30/h1-8H,9-10H2,(H2,26,30)

InChI Key

AOQMRUTZEYVDIL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Triazoles

Direct Parent

Phenyl-1,2,4-triazoles

Alternative Parents

Substituents

Phenyl-1,2,4-triazole
Benzylether
2-heteroaryl carboxamide
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Carboxamide group
Primary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Dialkyl ether
Ether
Organooxygen compound
Organic nitrogen compound
Alkyl halide
Alkyl fluoride
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organohalogen compound
Organochloride
Organofluoride
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

benzyl ether (CHEBI:81818 )
Pesticides (C18543 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041341)

Cellular substructure

Membrane (HMDB: HMDB0041341)

Source

Exogenous

Food

Food (HMDB: HMDB0041341)

Not Available

Nutrient (HMDB: HMDB0041341)

Environmental role

Environmental contaminant (HMDB: HMDB0041341)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	144 - 148 °C	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
Water Solubility	0.0014 g/L	ALOGPS
logP	3.95	ALOGPS
logP	4.94	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	12.32	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.03 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	113.92 m³·mol⁻¹	ChemAxon
Polarizability	39.56 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	198.467	30932474
DeepCCS	[M-H]-	196.072	30932474
DeepCCS	[M-2H]-	228.956	30932474
DeepCCS	[M+Na]+	204.38	30932474
AllCCS	[M+H]+	194.2	32859911
AllCCS	[M+H-H2O]+	192.0	32859911
AllCCS	[M+NH4]+	196.1	32859911
AllCCS	[M+Na]+	196.7	32859911
AllCCS	[M-H]-	187.4	32859911
AllCCS	[M+Na-2H]-	186.6	32859911
AllCCS	[M+HCOO]-	185.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Flupoxam	NC(=O)C1=NN(C(=N1)C1=CC=CC=C1)C1=CC=C(Cl)C(COCC(F)(F)C(F)(F)F)=C1	3344.8	Standard polar	33892256
Flupoxam	NC(=O)C1=NN(C(=N1)C1=CC=CC=C1)C1=CC=C(Cl)C(COCC(F)(F)C(F)(F)F)=C1	2935.9	Standard non polar	33892256
Flupoxam	NC(=O)C1=NN(C(=N1)C1=CC=CC=C1)C1=CC=C(Cl)C(COCC(F)(F)C(F)(F)F)=C1	2869.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Flupoxam,1TMS,isomer #1	C[Si](C)(C)NC(=O)C1=NN(C2=CC=C(Cl)C(COCC(F)(F)C(F)(F)F)=C2)C(C2=CC=CC=C2)=N1	2782.9	Semi standard non polar	33892256
Flupoxam,1TMS,isomer #1	C[Si](C)(C)NC(=O)C1=NN(C2=CC=C(Cl)C(COCC(F)(F)C(F)(F)F)=C2)C(C2=CC=CC=C2)=N1	2733.8	Standard non polar	33892256
Flupoxam,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=NN(C2=CC=C(Cl)C(COCC(F)(F)C(F)(F)F)=C2)C(C2=CC=CC=C2)=N1)[Si](C)(C)C	2881.4	Semi standard non polar	33892256
Flupoxam,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=NN(C2=CC=C(Cl)C(COCC(F)(F)C(F)(F)F)=C2)C(C2=CC=CC=C2)=N1)[Si](C)(C)C	2698.4	Standard non polar	33892256
Flupoxam,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2=CC=C(Cl)C(COCC(F)(F)C(F)(F)F)=C2)C(C2=CC=CC=C2)=N1	2966.9	Semi standard non polar	33892256
Flupoxam,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1=NN(C2=CC=C(Cl)C(COCC(F)(F)C(F)(F)F)=C2)C(C2=CC=CC=C2)=N1	2917.2	Standard non polar	33892256
Flupoxam,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=NN(C2=CC=C(Cl)C(COCC(F)(F)C(F)(F)F)=C2)C(C2=CC=CC=C2)=N1)[Si](C)(C)C(C)(C)C	3188.2	Semi standard non polar	33892256
Flupoxam,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=NN(C2=CC=C(Cl)C(COCC(F)(F)C(F)(F)F)=C2)C(C2=CC=CC=C2)=N1)[Si](C)(C)C(C)(C)C	3215.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Flupoxam GC-MS (Non-derivatized) - 70eV, Positive	splash10-0wml-6639200000-d6df5580115c3a2c215b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flupoxam GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flupoxam GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flupoxam 10V, Positive-QTOF	splash10-03di-0603900000-e1b8a3f16d39cbad0216	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flupoxam 20V, Positive-QTOF	splash10-03di-0519800000-810b7051a50fd04fb461	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flupoxam 40V, Positive-QTOF	splash10-014i-0901000000-88550633e11f21ba12ac	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flupoxam 10V, Negative-QTOF	splash10-0a4i-2200900000-0b7fd443e371ee581423	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flupoxam 20V, Negative-QTOF	splash10-0a4r-1400900000-666f171363fe422403c6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flupoxam 40V, Negative-QTOF	splash10-0udi-4900000000-eb2e4bd4a92673284f48	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flupoxam 10V, Negative-QTOF	splash10-014i-0001900000-681038bf1c11d4913e3a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flupoxam 20V, Negative-QTOF	splash10-001l-8091000000-4c02e5623c489e17cb53	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flupoxam 40V, Negative-QTOF	splash10-001l-9020000000-a16254d1449b1395e129	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flupoxam 10V, Positive-QTOF	splash10-03di-0000900000-b5c408df863d79372aa8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flupoxam 20V, Positive-QTOF	splash10-03di-0000900000-0f6a4b9fc9247a8d07fc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flupoxam 40V, Positive-QTOF	splash10-014i-0091000000-0377ae4e7e59d06cbd1c	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB021264

KNApSAcK ID

Not Available

Chemspider ID

77871

KEGG Compound ID

C18543

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86353

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Flupoxam (HMDB0041341)

MOL for HMDB0041341 (Flupoxam)

3D MOL for HMDB0041341 (Flupoxam)

3D SDF for HMDB0041341 (Flupoxam)

3D-SDF for HMDB0041341 (Flupoxam)

PDB for HMDB0041341 (Flupoxam)

3D PDB for HMDB0041341 (Flupoxam)

SMILES for HMDB0041341 (Flupoxam)

INCHI for HMDB0041341 (Flupoxam)

Structure for HMDB0041341 (Flupoxam)

3D Structure for HMDB0041341 (Flupoxam)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra