Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:50:02 UTC

Update Date

2021-09-26 23:08:32 UTC

HMDB ID

HMDB0254498

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Metaflumizone

Description

Metaflumizone belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Metaflumizone is an extremely weak basic (essentially neutral) compound (based on its pKa). However, in a cross comparison with other veterinary flea control substances, Metaflumizone was not shown to result in a significant reduction in the number of engorged adult female Culex mosquitoes. Therefore, its usefulness as a heartworm control treatment is likely to be insignificant when compared with comparable treatments such as selamectin that do impact the mosquito disease vector. Metaflumizone is a semicarbazone insecticide indicated for the veterinary treatment of fleas and ticks, marketed under the brand name ProMeris. In 2011, Pfizer Animal Care decided to cease production of the drug based on findings which linked its use to an elevated incidence of the autoimmune disorder pemphigus foliaceus. The metaflumizone-only formulation is waterproof and typically remain effective for 30–45 days in a cutaneous application at the base of the neck. Metaflumizone works by blocking sodium channels in target insects, resulting in flaccid paralysis. Metaflumizone is chemically similar to pyrazoline sodium channel blocker insecticides (SCBIs) discovered at Philips-Duphar in the early 1970s, but is less dangerous to mammals than earlier compounds. Metaflumizone blocks sodium channels by binding selectively to the slow-inactivated state, which is characteristic of the SCBIs. This compound has been identified in human blood as reported by (PMID: 31557052 ). Metaflumizone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Metaflumizone 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


  Mrv1572004221604032D          

 36 38  0  0  0  0            999 V2000
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    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
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    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
   -7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    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
  -10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138    2.7770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888    1.3480    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5901    5.0605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4151    6.4895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    6.1875    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  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 15  4  2  0  0  0  0
 15  5  1  0  0  0  0
 15 12  1  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 16 14  1  0  0  0  0
 17  2  1  0  0  0  0
 17 13  2  0  0  0  0
 18  3  2  0  0  0  0
 18 13  1  0  0  0  0
 19  8  2  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 21 17  1  0  0  0  0
 23 18  1  0  0  0  0
 25 23  1  0  0  0  0
 26 23  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 24  1  0  0  0  0
 30 24  1  0  0  0  0
 31 14  3  0  0  0  0
 32 19  1  0  0  0  0
 32 22  1  0  0  0  0
 33 21  2  0  0  0  0
 34 22  2  0  0  0  0
 33 34  1  4  0  0  0
 22 35  1  4  0  0  0
 36 20  1  0  0  0  0
 36 24  1  0  0  0  0
M  END

HMDB0254498
     RDKit          3D
Metaflumizone
 52 54  0  0  0  0  0  0  0  0999 V2000
   -1.9434   -6.6998    1.3295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004   -5.5995    0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3281   -4.2453    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5219   -3.6887   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852   -2.4167   -0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8219   -1.6597   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461   -0.3286   -0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3747    0.8130   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4605    0.7963    0.5627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708   -0.3734    1.1149 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763   -0.5322    0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650    0.4903   -0.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945   -1.5858    1.1191 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283   -1.4327    0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845   -0.1981    1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4799    0.1405    0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2865   -0.8517    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5597   -0.4626   -0.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6976   -0.5586    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7563   -0.0099   -0.0276 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0775   -1.9103    0.8915 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6186   -0.0213    1.9394 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7278   -2.0786   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3994   -2.4008    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6965    2.1572   -0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711    2.3289   -1.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8351    3.5992   -2.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2288    4.6970   -1.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525    4.5335   -0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856    5.7156   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755    6.7747   -0.8944 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5560    6.0341    0.9967 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543    5.3159    0.3743 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0996    3.2542   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302   -2.2364    0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3875   -3.5306    1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920   -4.3003   -0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1158   -2.0008   -1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9173   -0.3950   -1.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1681   -0.1719   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787    1.4364    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062   -2.4342    1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483    0.5540    1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9117    1.1238    1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3241   -2.8357   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635   -3.3816    0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0898    1.5282   -2.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5244    3.7470   -3.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3891    5.7251   -2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3903    3.1675    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4402   -1.6463    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0319   -3.9456    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  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  1  0
 19 21  1  0
 19 22  1  0
 17 23  1  0
 23 24  2  0
  8 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 29 34  2  0
  6 35  1  0
 35 36  2  0
 36  3  1  0
 24 14  1  0
 34 25  1  0
  4 37  1  0
  5 38  1  0
  7 39  1  0
  7 40  1  0
 12 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 23 45  1  0
 24 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 34 50  1  0
 35 51  1  0
 36 52  1  0
M  END


  Mrv1572004221604032D          

 36 38  0  0  0  0            999 V2000
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    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
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    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
   -7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    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
  -10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138    2.7770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888    1.3480    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5901    5.0605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4151    6.4895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    6.1875    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  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 15  4  2  0  0  0  0
 15  5  1  0  0  0  0
 15 12  1  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 16 14  1  0  0  0  0
 17  2  1  0  0  0  0
 17 13  2  0  0  0  0
 18  3  2  0  0  0  0
 18 13  1  0  0  0  0
 19  8  2  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 21 17  1  0  0  0  0
 23 18  1  0  0  0  0
 25 23  1  0  0  0  0
 26 23  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 24  1  0  0  0  0
 30 24  1  0  0  0  0
 31 14  3  0  0  0  0
 32 19  1  0  0  0  0
 32 22  1  0  0  0  0
 33 21  2  0  0  0  0
 34 22  2  0  0  0  0
 33 34  1  4  0  0  0
 22 35  1  4  0  0  0
 36 20  1  0  0  0  0
 36 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254498

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(NC1=CC=C(OC(F)(F)F)C=C1)=NN=C(CC1=CC=C(C=C1)C#N)C1=CC(=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)

> <INCHI_KEY>
MIFOMMKAVSCNKQ-UHFFFAOYSA-N

> <FORMULA>
C24H16F6N4O2

> <MOLECULAR_WEIGHT>
506.408

> <EXACT_MASS>
506.117744749

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
44.65680406623594

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N'-{[2-(4-cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene]amino}-N-[4-(trifluoromethoxy)phenyl]carbamimidic acid

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
7.28340466

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.620934718086581

> <JCHEM_PKA_STRONGEST_BASIC>
-0.16141036463413727

> <JCHEM_POLAR_SURFACE_AREA>
90.0

> <JCHEM_REFRACTIVITY>
116.5248

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-{[2-(4-cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene]amino}-N-[4-(trifluoromethoxy)phenyl]carbamimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254498
     RDKit          3D
Metaflumizone
 52 54  0  0  0  0  0  0  0  0999 V2000
   -1.9434   -6.6998    1.3295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004   -5.5995    0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3281   -4.2453    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5219   -3.6887   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852   -2.4167   -0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8219   -1.6597   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461   -0.3286   -0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3747    0.8130   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4605    0.7963    0.5627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708   -0.3734    1.1149 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763   -0.5322    0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650    0.4903   -0.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945   -1.5858    1.1191 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283   -1.4327    0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845   -0.1981    1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4799    0.1405    0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2865   -0.8517    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5597   -0.4626   -0.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6976   -0.5586    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7563   -0.0099   -0.0276 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0775   -1.9103    0.8915 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6186   -0.0213    1.9394 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7278   -2.0786   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3994   -2.4008    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6965    2.1572   -0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711    2.3289   -1.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8351    3.5992   -2.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2288    4.6970   -1.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525    4.5335   -0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856    5.7156   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755    6.7747   -0.8944 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5560    6.0341    0.9967 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543    5.3159    0.3743 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0996    3.2542   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302   -2.2364    0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3875   -3.5306    1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920   -4.3003   -0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1158   -2.0008   -1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9173   -0.3950   -1.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1681   -0.1719   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787    1.4364    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062   -2.4342    1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483    0.5540    1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9117    1.1238    1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3241   -2.8357   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635   -3.3816    0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0898    1.5282   -2.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5244    3.7470   -3.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3891    5.7251   -2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3903    3.1675    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4402   -1.6463    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0319   -3.9456    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  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  1  0
 19 21  1  0
 19 22  1  0
 17 23  1  0
 23 24  2  0
  8 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 29 34  2  0
  6 35  1  0
 35 36  2  0
 36  3  1  0
 24 14  1  0
 34 25  1  0
  4 37  1  0
  5 38  1  0
  7 39  1  0
  7 40  1  0
 12 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 23 45  1  0
 24 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 34 50  1  0
 35 51  1  0
 36 52  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      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.337  10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -14.670   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.670  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -16.004   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.337   9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -16.004  10.780   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -18.672  10.780   0.000  0.00  0.00           C+0
HETATM   25  F   UNK     0     -10.669   3.080   0.000  0.00  0.00           F+0
HETATM   26  F   UNK     0     -10.106   5.184   0.000  0.00  0.00           F+0
HETATM   27  F   UNK     0      -8.566   2.516   0.000  0.00  0.00           F+0
HETATM   28  F   UNK     0     -20.005  10.010   0.000  0.00  0.00           F+0
HETATM   29  F   UNK     0     -17.902   9.446   0.000  0.00  0.00           F+0
HETATM   30  F   UNK     0     -19.442  12.114   0.000  0.00  0.00           F+0
HETATM   31  N   UNK     0      -5.335  16.940   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0     -12.003   8.470   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      -8.002   9.240   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      -9.336   8.470   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0     -10.669  10.780   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0     -17.338  11.550   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1   17                                                       
CONECT    3    1   18                                                       
CONECT    4    6   15                                                       
CONECT    5    7   15                                                       
CONECT    6    4   16                                                       
CONECT    7    5   16                                                       
CONECT    8   10   19                                                       
CONECT    9   11   19                                                       
CONECT   10    8   20                                                       
CONECT   11    9   20                                                       
CONECT   12   15   21                                                       
CONECT   13   17   18                                                       
CONECT   14   16   31                                                       
CONECT   15    4    5   12                                                  
CONECT   16    6    7   14                                                  
CONECT   17    2   13   21                                                  
CONECT   18    3   13   23                                                  
CONECT   19    8    9   32                                                  
CONECT   20   10   11   36                                                  
CONECT   21   12   17   33                                                  
CONECT   22   32   34   35                                                  
CONECT   23   18   25   26   27                                             
CONECT   24   28   29   30   36                                             
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   23                                                            
CONECT   28   24                                                            
CONECT   29   24                                                            
CONECT   30   24                                                            
CONECT   31   14                                                            
CONECT   32   19   22                                                       
CONECT   33   21   34                                                       
CONECT   34   22   33                                                       
CONECT   35   22                                                            
CONECT   36   20   24                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

COMPND    HMDB0254498
HETATM    1  N1  UNL     1      -1.943  -6.700   1.330  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.100  -5.600   0.997  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.328  -4.245   0.565  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.522  -3.689  -0.385  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.785  -2.417  -0.798  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.822  -1.660  -0.302  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.046  -0.329  -0.838  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.375   0.813  -0.276  1.00  0.00           C  
HETATM    9  N2  UNL     1      -1.461   0.796   0.563  1.00  0.00           N  
HETATM   10  N3  UNL     1      -0.871  -0.373   1.115  1.00  0.00           N  
HETATM   11  C8  UNL     1       0.376  -0.532   0.746  1.00  0.00           C  
HETATM   12  O1  UNL     1       0.865   0.490  -0.109  1.00  0.00           O  
HETATM   13  N4  UNL     1       1.194  -1.586   1.119  1.00  0.00           N  
HETATM   14  C9  UNL     1       2.628  -1.433   0.851  1.00  0.00           C  
HETATM   15  C10 UNL     1       3.185  -0.198   1.112  1.00  0.00           C  
HETATM   16  C11 UNL     1       4.480   0.141   0.810  1.00  0.00           C  
HETATM   17  C12 UNL     1       5.286  -0.852   0.196  1.00  0.00           C  
HETATM   18  O2  UNL     1       6.560  -0.463  -0.085  1.00  0.00           O  
HETATM   19  C13 UNL     1       7.698  -0.559   0.679  1.00  0.00           C  
HETATM   20  F1  UNL     1       8.756  -0.010  -0.028  1.00  0.00           F  
HETATM   21  F2  UNL     1       8.077  -1.910   0.891  1.00  0.00           F  
HETATM   22  F3  UNL     1       7.619  -0.021   1.939  1.00  0.00           F  
HETATM   23  C14 UNL     1       4.728  -2.079  -0.057  1.00  0.00           C  
HETATM   24  C15 UNL     1       3.399  -2.401   0.259  1.00  0.00           C  
HETATM   25  C16 UNL     1      -2.696   2.157  -0.812  1.00  0.00           C  
HETATM   26  C17 UNL     1      -3.571   2.329  -1.852  1.00  0.00           C  
HETATM   27  C18 UNL     1      -3.835   3.599  -2.320  1.00  0.00           C  
HETATM   28  C19 UNL     1      -3.229   4.697  -1.756  1.00  0.00           C  
HETATM   29  C20 UNL     1      -2.352   4.534  -0.714  1.00  0.00           C  
HETATM   30  C21 UNL     1      -1.686   5.716  -0.052  1.00  0.00           C  
HETATM   31  F4  UNL     1      -1.576   6.775  -0.894  1.00  0.00           F  
HETATM   32  F5  UNL     1      -2.556   6.034   0.997  1.00  0.00           F  
HETATM   33  F6  UNL     1      -0.454   5.316   0.374  1.00  0.00           F  
HETATM   34  C22 UNL     1      -2.100   3.254  -0.255  1.00  0.00           C  
HETATM   35  C23 UNL     1      -3.630  -2.236   0.664  1.00  0.00           C  
HETATM   36  C24 UNL     1      -3.387  -3.531   1.101  1.00  0.00           C  
HETATM   37  H1  UNL     1      -0.692  -4.300  -0.768  1.00  0.00           H  
HETATM   38  H2  UNL     1      -1.116  -2.001  -1.565  1.00  0.00           H  
HETATM   39  H3  UNL     1      -2.917  -0.395  -1.972  1.00  0.00           H  
HETATM   40  H4  UNL     1      -4.168  -0.172  -0.775  1.00  0.00           H  
HETATM   41  H5  UNL     1       0.679   1.436   0.294  1.00  0.00           H  
HETATM   42  H6  UNL     1       0.806  -2.434   1.562  1.00  0.00           H  
HETATM   43  H7  UNL     1       2.548   0.554   1.572  1.00  0.00           H  
HETATM   44  H8  UNL     1       4.912   1.124   1.024  1.00  0.00           H  
HETATM   45  H9  UNL     1       5.324  -2.836  -0.521  1.00  0.00           H  
HETATM   46  H10 UNL     1       2.963  -3.382   0.042  1.00  0.00           H  
HETATM   47  H11 UNL     1      -4.090   1.528  -2.361  1.00  0.00           H  
HETATM   48  H12 UNL     1      -4.524   3.747  -3.164  1.00  0.00           H  
HETATM   49  H13 UNL     1      -3.389   5.725  -2.108  1.00  0.00           H  
HETATM   50  H14 UNL     1      -1.390   3.168   0.583  1.00  0.00           H  
HETATM   51  H15 UNL     1      -4.440  -1.646   1.043  1.00  0.00           H  
HETATM   52  H16 UNL     1      -4.032  -3.946   1.847  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    4   36
CONECT    4    5   37
CONECT    5    6    6   38
CONECT    6    7   35
CONECT    7    8   39   40
CONECT    8    9    9   25
CONECT    9   10
CONECT   10   11   11
CONECT   11   12   13
CONECT   12   41
CONECT   13   14   42
CONECT   14   15   15   24
CONECT   15   16   43
CONECT   16   17   17   44
CONECT   17   18   23
CONECT   18   19
CONECT   19   20   21   22
CONECT   23   24   24   45
CONECT   24   46
CONECT   25   26   26   34
CONECT   26   27   47
CONECT   27   28   28   48
CONECT   28   29   49
CONECT   29   30   34   34
CONECT   30   31   32   33
CONECT   34   50
CONECT   35   36   36   51
CONECT   36   52
END

HMDB0254498
     RDKit          3D
Metaflumizone
 52 54  0  0  0  0  0  0  0  0999 V2000
   -1.9434   -6.6998    1.3295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004   -5.5995    0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3281   -4.2453    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5219   -3.6887   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852   -2.4167   -0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8219   -1.6597   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461   -0.3286   -0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3747    0.8130   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4605    0.7963    0.5627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708   -0.3734    1.1149 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763   -0.5322    0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650    0.4903   -0.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945   -1.5858    1.1191 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283   -1.4327    0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845   -0.1981    1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4799    0.1405    0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2865   -0.8517    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5597   -0.4626   -0.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6976   -0.5586    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7563   -0.0099   -0.0276 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0775   -1.9103    0.8915 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6186   -0.0213    1.9394 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7278   -2.0786   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3994   -2.4008    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6965    2.1572   -0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711    2.3289   -1.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8351    3.5992   -2.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2288    4.6970   -1.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525    4.5335   -0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856    5.7156   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755    6.7747   -0.8944 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5560    6.0341    0.9967 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543    5.3159    0.3743 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0996    3.2542   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302   -2.2364    0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3875   -3.5306    1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920   -4.3003   -0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1158   -2.0008   -1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9173   -0.3950   -1.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1681   -0.1719   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787    1.4364    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062   -2.4342    1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483    0.5540    1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9117    1.1238    1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3241   -2.8357   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635   -3.3816    0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0898    1.5282   -2.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5244    3.7470   -3.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3891    5.7251   -2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3903    3.1675    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4402   -1.6463    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0319   -3.9456    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  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  1  0
 19 21  1  0
 19 22  1  0
 17 23  1  0
 23 24  2  0
  8 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 29 34  2  0
  6 35  1  0
 35 36  2  0
 36  3  1  0
 24 14  1  0
 34 25  1  0
  4 37  1  0
  5 38  1  0
  7 39  1  0
  7 40  1  0
 12 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 23 45  1  0
 24 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 34 50  1  0
 35 51  1  0
 36 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Metaflumizone	MeSH
N'-{[2-(4-cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene]amino}-N-[4-(trifluoromethoxy)phenyl]carbamimidate	Generator

Chemical Formula

C₂₄H₁₆F₆N₄O₂

Average Molecular Weight

506.408

Monoisotopic Molecular Weight

506.117744749

IUPAC Name

N'-{[2-(4-cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene]amino}-N-[4-(trifluoromethoxy)phenyl]carbamimidic acid

Traditional Name

N'-{[2-(4-cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene]amino}-N-[4-(trifluoromethoxy)phenyl]carbamimidic acid

CAS Registry Number

Not Available

SMILES

OC(NC1=CC=C(OC(F)(F)F)C=C1)=NN=C(CC1=CC=C(C=C1)C#N)C1=CC(=CC=C1)C(F)(F)F

InChI Identifier

InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)

InChI Key

MIFOMMKAVSCNKQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
N-phenylurea
Trifluoromethylbenzene
Phenoxy compound
Benzonitrile
Phenol ether
Monocyclic benzene moiety
Semicarbazone
Benzenoid
Semicarbazide
Carbonic acid derivative
Trihalomethane
Nitrile
Carbonitrile
Alkyl halide
Organic oxide
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Alkyl fluoride
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Halomethane
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.39	ALOGPS
logP	7.28	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	3.62	ChemAxon
pKa (Strongest Basic)	-0.16	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	90 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	116.52 m³·mol⁻¹	ChemAxon
Polarizability	44.66 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	204.484	30932474
DeepCCS	[M-H]-	202.089	30932474
DeepCCS	[M-2H]-	235.096	30932474
DeepCCS	[M+Na]+	210.397	30932474
AllCCS	[M+H]+	206.0	32859911
AllCCS	[M+H-H2O]+	204.3	32859911
AllCCS	[M+NH4]+	207.6	32859911
AllCCS	[M+Na]+	208.1	32859911
AllCCS	[M-H]-	169.3	32859911
AllCCS	[M+Na-2H]-	167.7	32859911
AllCCS	[M+HCOO]-	166.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Metaflumizone	OC(NC1=CC=C(OC(F)(F)F)C=C1)=NN=C(CC1=CC=C(C=C1)C#N)C1=CC(=CC=C1)C(F)(F)F	3545.2	Standard polar	33892256
Metaflumizone	OC(NC1=CC=C(OC(F)(F)F)C=C1)=NN=C(CC1=CC=C(C=C1)C#N)C1=CC(=CC=C1)C(F)(F)F	2543.1	Standard non polar	33892256
Metaflumizone	OC(NC1=CC=C(OC(F)(F)F)C=C1)=NN=C(CC1=CC=C(C=C1)C#N)C1=CC(=CC=C1)C(F)(F)F	3165.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Metaflumizone,2TMS,isomer #1	C[Si](C)(C)OC(=NN=C(CC1=CC=C(C#N)C=C1)C1=CC=CC(C(F)(F)F)=C1)N(C1=CC=C(OC(F)(F)F)C=C1)[Si](C)(C)C	3086.1	Semi standard non polar	33892256
Metaflumizone,2TMS,isomer #1	C[Si](C)(C)OC(=NN=C(CC1=CC=C(C#N)C=C1)C1=CC=CC(C(F)(F)F)=C1)N(C1=CC=C(OC(F)(F)F)C=C1)[Si](C)(C)C	2874.4	Standard non polar	33892256
Metaflumizone,2TMS,isomer #1	C[Si](C)(C)OC(=NN=C(CC1=CC=C(C#N)C=C1)C1=CC=CC(C(F)(F)F)=C1)N(C1=CC=C(OC(F)(F)F)C=C1)[Si](C)(C)C	3870.7	Standard polar	33892256
Metaflumizone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=NN=C(CC1=CC=C(C#N)C=C1)C1=CC=CC(C(F)(F)F)=C1)N(C1=CC=C(OC(F)(F)F)C=C1)[Si](C)(C)C(C)(C)C	3429.4	Semi standard non polar	33892256
Metaflumizone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=NN=C(CC1=CC=C(C#N)C=C1)C1=CC=CC(C(F)(F)F)=C1)N(C1=CC=C(OC(F)(F)F)C=C1)[Si](C)(C)C(C)(C)C	3211.5	Standard non polar	33892256
Metaflumizone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=NN=C(CC1=CC=C(C#N)C=C1)C1=CC=CC(C(F)(F)F)=C1)N(C1=CC=C(OC(F)(F)F)C=C1)[Si](C)(C)C(C)(C)C	3948.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Metaflumizone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metaflumizone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metaflumizone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metaflumizone GC-MS (TBDMS_1_2) - 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 - Metaflumizone 10V, Positive-QTOF	splash10-0zfr-0159370000-4af94b2521dc56bfa0b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metaflumizone 20V, Positive-QTOF	splash10-05i0-0984440000-ab7beb34f809a19492ce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metaflumizone 40V, Positive-QTOF	splash10-0pb9-0944000000-b13ba9684045122826aa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metaflumizone 10V, Negative-QTOF	splash10-0kdi-0379150000-a7b030744c6fa4c7a8f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metaflumizone 20V, Negative-QTOF	splash10-0udi-0039000000-72cfa243bc2892f06c75	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metaflumizone 40V, Negative-QTOF	splash10-0pdi-2941000000-7b0c57ee8b8a23ba147d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metaflumizone 10V, Positive-QTOF	splash10-0a4i-0000090000-0dcee4eb3be5ce19da94	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metaflumizone 20V, Positive-QTOF	splash10-00di-0090010000-fdb1011f39763f8ba035	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metaflumizone 40V, Positive-QTOF	splash10-0l90-2491000000-6e4591f307ef6385ae9c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metaflumizone 10V, Negative-QTOF	splash10-0fk9-0098000000-ce0d00b9dbaba7df4b61	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metaflumizone 20V, Negative-QTOF	splash10-0uk9-0296200000-1b1fca59f86b46ee984f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metaflumizone 40V, Negative-QTOF	splash10-0uk9-0498000000-74769a1c73309dc6fcbc	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Metaflumizone

METLIN ID

Not Available

PubChem Compound

20056430

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

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 Metaflumizone (HMDB0254498)

MOL for HMDB0254498 (Metaflumizone)

3D MOL for HMDB0254498 (Metaflumizone)

3D SDF for HMDB0254498 (Metaflumizone)

3D-SDF for HMDB0254498 (Metaflumizone)

PDB for HMDB0254498 (Metaflumizone)

3D PDB for HMDB0254498 (Metaflumizone)

SMILES for HMDB0254498 (Metaflumizone)

INCHI for HMDB0254498 (Metaflumizone)

Structure for HMDB0254498 (Metaflumizone)

3D Structure for HMDB0254498 (Metaflumizone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra