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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:12:26 UTC

Update Date

2021-09-26 23:04:50 UTC

HMDB ID

HMDB0252327

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Flucythrinate

Description

Flucythrinate, also known as flucythrinic acid, belongs to the class of organic compounds known as pyrethroids. These are organic compounds similar to the pyrethrins. Some pyrethroids containing a chrysanthemic acid esterified with a cyclopentenone (pyrethrins), or with a phenoxybenzyl group. Based on a literature review very few articles have been published on Flucythrinate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Flucythrinate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Flucythrinate 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


  Mrv0541 02241204382D          

 33 35  0  0  0  0            999 V2000
    0.7145   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.9520    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
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    3.0493    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.3349    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 15 23  2  0  0  0  0
 11 23  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
 24 33  1  0  0  0  0
M  END

HMDB0252327
     RDKit          3D
Flucythrinate
 56 58  0  0  0  0  0  0  0  0999 V2000
   -5.1015   -2.0843    1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7911   -2.7246    0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9182   -3.3629   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6892   -1.7185    0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070   -2.2812    0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137   -3.3858   -0.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707   -1.6441    0.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509   -2.2091    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343   -2.4746    1.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413   -2.6909    2.5040 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274   -1.3295   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431   -0.6435   -1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048    0.1837   -2.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424    0.3387   -2.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9499   -0.3406   -1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3161   -0.1614   -1.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8484    0.8335   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1295    2.0534   -0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6626    3.0249    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8874    2.7428    1.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6008    1.5127    1.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777    0.5457    1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1829   -1.1561   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9993   -0.3842    0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465    0.6904    1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    1.9288    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5854    2.1776   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8650    3.4163   -1.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3114    4.5344   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4780    4.9982   -1.1269 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3978    5.5858   -0.7008 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1411    1.1266   -1.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559   -0.1193   -0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8911   -2.8370    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2868   -1.1222    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9998   -1.9315    2.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5975   -3.5205    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243   -3.0783   -1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9970   -3.2550   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8157   -4.4881   -0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005   -1.5280    2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245   -3.1869   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825   -0.7547   -1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096    0.6990   -3.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504    0.9786   -2.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9311    2.2135   -1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8798    3.9841   -0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3080    3.5291    2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7844    1.3072    2.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8339   -0.4325    1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580   -1.6732    0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728    0.5208    2.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0699    2.6713    1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4589    4.4367    0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315    1.3442   -2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137   -0.8593   -1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 15 23  2  0
  4 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 27 32  1  0
 32 33  2  0
 23 11  1  0
 33 24  1  0
 22 17  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  8 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 25 52  1  0
 26 53  1  0
 29 54  1  0
 32 55  1  0
 33 56  1  0
M  END


  Mrv0541 02241204382D          

 33 35  0  0  0  0            999 V2000
    0.7145   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.9520    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
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    3.0493    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.3349    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 15 23  2  0  0  0  0
 11 23  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
 24 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252327

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1)C1=CC=C(OC(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3

> <INCHI_KEY>
GBIHOLCMZGAKNG-UHFFFAOYSA-N

> <FORMULA>
C26H23F2NO4

> <MOLECULAR_WEIGHT>
451.4619

> <EXACT_MASS>
451.159514639

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
43.7848777723603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyano(3-phenoxyphenyl)methyl 2-[4-(difluoromethoxy)phenyl]-3-methylbutanoate

> <ALOGPS_LOGP>
5.98

> <JCHEM_LOGP>
6.7731979419999995

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.618983617870338

> <JCHEM_PKA_STRONGEST_BASIC>
-5.124121184387064

> <JCHEM_POLAR_SURFACE_AREA>
68.55000000000001

> <JCHEM_REFRACTIVITY>
117.99350000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pay off

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252327
     RDKit          3D
Flucythrinate
 56 58  0  0  0  0  0  0  0  0999 V2000
   -5.1015   -2.0843    1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7911   -2.7246    0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9182   -3.3629   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6892   -1.7185    0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070   -2.2812    0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137   -3.3858   -0.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707   -1.6441    0.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509   -2.2091    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343   -2.4746    1.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413   -2.6909    2.5040 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274   -1.3295   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431   -0.6435   -1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048    0.1837   -2.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424    0.3387   -2.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9499   -0.3406   -1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3161   -0.1614   -1.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8484    0.8335   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1295    2.0534   -0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6626    3.0249    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8874    2.7428    1.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6008    1.5127    1.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777    0.5457    1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1829   -1.1561   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9993   -0.3842    0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465    0.6904    1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    1.9288    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5854    2.1776   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8650    3.4163   -1.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3114    4.5344   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4780    4.9982   -1.1269 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3978    5.5858   -0.7008 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1411    1.1266   -1.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559   -0.1193   -0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8911   -2.8370    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2868   -1.1222    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9998   -1.9315    2.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5975   -3.5205    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243   -3.0783   -1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9970   -3.2550   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8157   -4.4881   -0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005   -1.5280    2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245   -3.1869   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825   -0.7547   -1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096    0.6990   -3.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504    0.9786   -2.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9311    2.2135   -1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8798    3.9841   -0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3080    3.5291    2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7844    1.3072    2.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8339   -0.4325    1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580   -1.6732    0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728    0.5208    2.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0699    2.6713    1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4589    4.4367    0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315    1.3442   -2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137   -0.8593   -1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 15 23  2  0
  4 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 27 32  1  0
 32 33  2  0
 23 11  1  0
 33 24  1  0
 22 17  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  8 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 25 52  1  0
 26 53  1  0
 29 54  1  0
 32 55  1  0
 33 56  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.334  -4.977   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564  -3.644   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.976  -3.644   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.874  -2.310   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.644  -0.976   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.644  -3.644   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.184  -3.644   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.954  -2.310   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       6.724  -0.976   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.954  -4.977   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.494  -4.977   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.264  -6.311   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.494  -7.645   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.954  -7.645   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.184  -8.978   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.954 -10.312   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.494 -10.312   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.264 -11.646   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.494 -12.979   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.954 -12.979   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.184 -11.646   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.184  -6.311   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.564  -0.976   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.976  -0.976   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.746   0.357   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.976   1.691   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.746   3.025   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.976   4.358   0.000  0.00  0.00           C+0
HETATM   30  F   UNK     0      -1.746   5.692   0.000  0.00  0.00           F+0
HETATM   31  F   UNK     0       0.564   4.358   0.000  0.00  0.00           F+0
HETATM   32  C   UNK     0       0.564   1.691   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334   0.357   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   24                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   23                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   15   11                                                       
CONECT   24    4   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   33                                                       
CONECT   33   32   24                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

COMPND    HMDB0252327
HETATM    1  C1  UNL     1      -5.102  -2.084   1.248  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.791  -2.725   0.786  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.918  -3.363  -0.537  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.689  -1.718   0.961  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.407  -2.281   0.532  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.314  -3.386  -0.063  1.00  0.00           O  
HETATM    7  O2  UNL     1      -0.171  -1.644   0.744  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.051  -2.209   0.320  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.834  -2.475   1.536  1.00  0.00           C  
HETATM   10  N1  UNL     1       2.441  -2.691   2.504  1.00  0.00           N  
HETATM   11  C8  UNL     1       1.827  -1.329  -0.567  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.243  -0.644  -1.611  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.005   0.184  -2.435  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.342   0.339  -2.235  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.950  -0.341  -1.192  1.00  0.00           C  
HETATM   16  O3  UNL     1       5.316  -0.161  -1.015  1.00  0.00           O  
HETATM   17  C13 UNL     1       5.848   0.833  -0.211  1.00  0.00           C  
HETATM   18  C14 UNL     1       6.130   2.053  -0.756  1.00  0.00           C  
HETATM   19  C15 UNL     1       6.663   3.025   0.084  1.00  0.00           C  
HETATM   20  C16 UNL     1       6.887   2.743   1.402  1.00  0.00           C  
HETATM   21  C17 UNL     1       6.601   1.513   1.938  1.00  0.00           C  
HETATM   22  C18 UNL     1       6.078   0.546   1.134  1.00  0.00           C  
HETATM   23  C19 UNL     1       3.183  -1.156  -0.385  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.999  -0.384   0.383  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.447   0.690   1.158  1.00  0.00           C  
HETATM   26  C22 UNL     1      -3.730   1.929   0.648  1.00  0.00           C  
HETATM   27  C23 UNL     1      -3.585   2.178  -0.678  1.00  0.00           C  
HETATM   28  O4  UNL     1      -3.865   3.416  -1.216  1.00  0.00           O  
HETATM   29  C24 UNL     1      -4.311   4.534  -0.525  1.00  0.00           C  
HETATM   30  F1  UNL     1      -5.478   4.998  -1.127  1.00  0.00           F  
HETATM   31  F2  UNL     1      -3.398   5.586  -0.701  1.00  0.00           F  
HETATM   32  C25 UNL     1      -3.141   1.127  -1.477  1.00  0.00           C  
HETATM   33  C26 UNL     1      -2.856  -0.119  -0.961  1.00  0.00           C  
HETATM   34  H1  UNL     1      -5.891  -2.837   1.091  1.00  0.00           H  
HETATM   35  H2  UNL     1      -5.287  -1.122   0.761  1.00  0.00           H  
HETATM   36  H3  UNL     1      -5.000  -1.931   2.341  1.00  0.00           H  
HETATM   37  H4  UNL     1      -3.598  -3.520   1.562  1.00  0.00           H  
HETATM   38  H5  UNL     1      -3.224  -3.078  -1.319  1.00  0.00           H  
HETATM   39  H6  UNL     1      -4.997  -3.255  -0.857  1.00  0.00           H  
HETATM   40  H7  UNL     1      -3.816  -4.488  -0.446  1.00  0.00           H  
HETATM   41  H8  UNL     1      -2.701  -1.528   2.089  1.00  0.00           H  
HETATM   42  H9  UNL     1       0.924  -3.187  -0.185  1.00  0.00           H  
HETATM   43  H10 UNL     1       0.182  -0.755  -1.784  1.00  0.00           H  
HETATM   44  H11 UNL     1       1.510   0.699  -3.236  1.00  0.00           H  
HETATM   45  H12 UNL     1       3.950   0.979  -2.867  1.00  0.00           H  
HETATM   46  H13 UNL     1       5.931   2.214  -1.795  1.00  0.00           H  
HETATM   47  H14 UNL     1       6.880   3.984  -0.360  1.00  0.00           H  
HETATM   48  H15 UNL     1       7.308   3.529   2.037  1.00  0.00           H  
HETATM   49  H16 UNL     1       6.784   1.307   2.980  1.00  0.00           H  
HETATM   50  H17 UNL     1       5.834  -0.432   1.494  1.00  0.00           H  
HETATM   51  H18 UNL     1       3.658  -1.673   0.413  1.00  0.00           H  
HETATM   52  H19 UNL     1      -3.573   0.521   2.229  1.00  0.00           H  
HETATM   53  H20 UNL     1      -4.070   2.671   1.368  1.00  0.00           H  
HETATM   54  H21 UNL     1      -4.459   4.437   0.548  1.00  0.00           H  
HETATM   55  H22 UNL     1      -3.032   1.344  -2.533  1.00  0.00           H  
HETATM   56  H23 UNL     1      -2.514  -0.859  -1.671  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    4   37
CONECT    3   38   39   40
CONECT    4    5   24   41
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   11   42
CONECT    9   10   10   10
CONECT   11   12   12   23
CONECT   12   13   43
CONECT   13   14   14   44
CONECT   14   15   45
CONECT   15   16   23   23
CONECT   16   17
CONECT   17   18   18   22
CONECT   18   19   46
CONECT   19   20   20   47
CONECT   20   21   48
CONECT   21   22   22   49
CONECT   22   50
CONECT   23   51
CONECT   24   25   25   33
CONECT   25   26   52
CONECT   26   27   27   53
CONECT   27   28   32
CONECT   28   29
CONECT   29   30   31   54
CONECT   32   33   33   55
CONECT   33   56
END

HMDB0252327
     RDKit          3D
Flucythrinate
 56 58  0  0  0  0  0  0  0  0999 V2000
   -5.1015   -2.0843    1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7911   -2.7246    0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9182   -3.3629   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6892   -1.7185    0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070   -2.2812    0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137   -3.3858   -0.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707   -1.6441    0.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509   -2.2091    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343   -2.4746    1.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413   -2.6909    2.5040 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274   -1.3295   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431   -0.6435   -1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048    0.1837   -2.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424    0.3387   -2.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9499   -0.3406   -1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3161   -0.1614   -1.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8484    0.8335   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1295    2.0534   -0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6626    3.0249    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8874    2.7428    1.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6008    1.5127    1.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777    0.5457    1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1829   -1.1561   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9993   -0.3842    0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465    0.6904    1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    1.9288    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5854    2.1776   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8650    3.4163   -1.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3114    4.5344   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4780    4.9982   -1.1269 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3978    5.5858   -0.7008 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1411    1.1266   -1.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559   -0.1193   -0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8911   -2.8370    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2868   -1.1222    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9998   -1.9315    2.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5975   -3.5205    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243   -3.0783   -1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9970   -3.2550   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8157   -4.4881   -0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005   -1.5280    2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245   -3.1869   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825   -0.7547   -1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096    0.6990   -3.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504    0.9786   -2.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9311    2.2135   -1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8798    3.9841   -0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3080    3.5291    2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7844    1.3072    2.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8339   -0.4325    1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580   -1.6732    0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728    0.5208    2.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0699    2.6713    1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4589    4.4367    0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315    1.3442   -2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137   -0.8593   -1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 15 23  2  0
  4 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 27 32  1  0
 32 33  2  0
 23 11  1  0
 33 24  1  0
 22 17  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  8 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 25 52  1  0
 26 53  1  0
 29 54  1  0
 32 55  1  0
 33 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Flucythrinic acid	Generator

Chemical Formula

C₂₆H₂₃F₂NO₄

Average Molecular Weight

451.4619

Monoisotopic Molecular Weight

451.159514639

IUPAC Name

cyano(3-phenoxyphenyl)methyl 2-[4-(difluoromethoxy)phenyl]-3-methylbutanoate

Traditional Name

pay off

CAS Registry Number

Not Available

SMILES

CC(C)C(C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1)C1=CC=C(OC(F)F)C=C1

InChI Identifier

InChI=1S/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3

InChI Key

GBIHOLCMZGAKNG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrethroids. These are organic compounds similar to the pyrethrins. Some pyrethroids containing a chrysanthemic acid esterified with a cyclopentenone (pyrethrins), or with a phenoxybenzyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Pyrethroids

Alternative Parents

Substituents

Pyrethroid skeleton
Diphenylether
Diaryl ether
Benzyloxycarbonyl
Phenylpropane
Phenoxy compound
Phenol ether
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Carbonitrile
Nitrile
Alkyl fluoride
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Alkyl halide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Pyrethroid insecticides (C14524 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0252327)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Industrial application

Agrochemical (HMDB: HMDB0252327)
Pyrethroid ester acaricide (HMDB: HMDB0252327)

Agriculture

Pesticide

Pyrethroid ester insecticide (HMDB: HMDB0252327)

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	5.98	ALOGPS
logP	6.77	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	10.62	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	68.55 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	117.99 m³·mol⁻¹	ChemAxon
Polarizability	43.78 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	199.467	30932474
DeepCCS	[M-H]-	197.071	30932474
DeepCCS	[M-2H]-	229.992	30932474
DeepCCS	[M+Na]+	205.379	30932474
AllCCS	[M+H]+	209.7	32859911
AllCCS	[M+H-H2O]+	207.5	32859911
AllCCS	[M+NH4]+	211.8	32859911
AllCCS	[M+Na]+	212.4	32859911
AllCCS	[M-H]-	198.0	32859911
AllCCS	[M+Na-2H]-	197.5	32859911
AllCCS	[M+HCOO]-	197.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	23.0782 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.8 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3511.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	719.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	295.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	347.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	518.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1173.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1225.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	96.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2132.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	823.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1967.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	641.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	658.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	420.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	488.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Flucythrinate	CC(C)C(C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1)C1=CC=C(OC(F)F)C=C1	3601.5	Standard polar	33892256
Flucythrinate	CC(C)C(C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1)C1=CC=C(OC(F)F)C=C1	3027.6	Standard non polar	33892256
Flucythrinate	CC(C)C(C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1)C1=CC=C(OC(F)F)C=C1	2929.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Flucythrinate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-4980000000-bdf4d5bb4d2c9a22591c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flucythrinate 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 - Flucythrinate 10V, Positive-QTOF	splash10-0udi-0131900000-2f3367199c8cc27d3695	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flucythrinate 20V, Positive-QTOF	splash10-004i-3592500000-640d9745512440e837a5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flucythrinate 40V, Positive-QTOF	splash10-004i-1930000000-440fcfe26b4e4d3502bd	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flucythrinate 10V, Negative-QTOF	splash10-0udi-0010900000-5538dd40fb3d86d39649	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flucythrinate 20V, Negative-QTOF	splash10-0udl-2231900000-81a2cd496ce6be0bbd71	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flucythrinate 40V, Negative-QTOF	splash10-0006-9340000000-66de3e0bac0d723b20c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flucythrinate 10V, Positive-QTOF	splash10-0pdj-0690500000-206e855fce5b6d484d8e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flucythrinate 20V, Positive-QTOF	splash10-0a6s-3890000000-f7b1b9470c37cdaaa982	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flucythrinate 40V, Positive-QTOF	splash10-0a4i-1960000000-94ac934883d5460e486d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flucythrinate 10V, Negative-QTOF	splash10-0uml-0491500000-1f1e52c6d0a152e81a11	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flucythrinate 20V, Negative-QTOF	splash10-0a4m-1791200000-c7d4143d864123f74284	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flucythrinate 40V, Negative-QTOF	splash10-052e-4951000000-e0854f1e151d020e0e19	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

46213

KEGG Compound ID

C14524

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Flucythrinate

METLIN ID

Not Available

PubChem Compound

50980

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 Flucythrinate (HMDB0252327)

MOL for HMDB0252327 (Flucythrinate)

3D MOL for HMDB0252327 (Flucythrinate)

3D SDF for HMDB0252327 (Flucythrinate)

3D-SDF for HMDB0252327 (Flucythrinate)

PDB for HMDB0252327 (Flucythrinate)

3D PDB for HMDB0252327 (Flucythrinate)

SMILES for HMDB0252327 (Flucythrinate)

INCHI for HMDB0252327 (Flucythrinate)

Structure for HMDB0252327 (Flucythrinate)

3D Structure for HMDB0252327 (Flucythrinate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra