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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:31:25 UTC

Update Date

2021-09-26 23:16:28 UTC

HMDB ID

HMDB0259110

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Transfluthrin

Description

(2,3,5,6-tetrafluorophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Based on a literature review very few articles have been published on (2,3,5,6-tetrafluorophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Transfluthrin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Transfluthrin 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

HMDB0259110
     RDKit          3D
Transfluthrin
 35 36  0  0  0  0  0  0  0  0999 V2000
   -1.9752   -1.8520   -1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292   -0.9671   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9970   -1.4156    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337    0.4588   -0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1466    1.5005    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0013    2.7765    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633    3.3247   -0.9339 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0166    4.0415    0.9399 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289   -0.4986    0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -0.7763    0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593   -1.3283    1.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096   -0.4519   -0.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6004   -0.4975   -1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7178    0.0758   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1747    1.3450   -0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4379    2.1754   -1.3376 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3196    1.8493    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7605    3.1045   -0.1815 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0812    1.0219    0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6707   -0.2578    1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3978   -1.0956    1.8359 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840   -0.7495    0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1855   -2.0293    0.7435 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2873   -2.5032   -0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7365   -2.4654   -1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838   -1.2223   -1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7727   -0.6023    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3899   -2.1567   -0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915   -1.9791    1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491    0.8319   -0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9396    1.2520    1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0897   -0.5761    1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339   -1.6167   -1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021   -0.1080   -2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0032    1.3914    1.2771 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  3
  6  7  1  0
  6  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
  9  2  1  0
 22 14  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  9 32  1  0
 13 33  1  0
 13 34  1  0
 19 35  1  0
M  END


  Mrv1652309112123322D          

 23 24  0  0  0  0            999 V2000
    1.9239   -2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -3.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.1263    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.3013    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.7763    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.6013    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -3.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -4.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -5.0138    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -5.0138    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1879   -2.1190    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
  3  4  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  2  0  0  0  0
 10 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
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 11 17  1  0  0  0  0
 10 18  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  2 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259110

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)C(C=C(Cl)Cl)C1C(=O)OCC1=C(F)C(F)=CC(F)=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C15H12Cl2F4O2/c1-15(2)7(3-10(16)17)11(15)14(22)23-5-6-12(20)8(18)4-9(19)13(6)21/h3-4,7,11H,5H2,1-2H3

> <INCHI_KEY>
DDVNRFNDOPPVQJ-UHFFFAOYSA-N

> <FORMULA>
C15H12Cl2F4O2

> <MOLECULAR_WEIGHT>
371.15

> <EXACT_MASS>
370.0150477

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
30.548307812203536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2,3,5,6-tetrafluorophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
4.766619804666666

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.096967270546354

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
88.90720000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
transfluthrin

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0259110
     RDKit          3D
Transfluthrin
 35 36  0  0  0  0  0  0  0  0999 V2000
   -1.9752   -1.8520   -1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292   -0.9671   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9970   -1.4156    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337    0.4588   -0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1466    1.5005    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0013    2.7765    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633    3.3247   -0.9339 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0166    4.0415    0.9399 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289   -0.4986    0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -0.7763    0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593   -1.3283    1.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096   -0.4519   -0.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6004   -0.4975   -1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7178    0.0758   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1747    1.3450   -0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4379    2.1754   -1.3376 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3196    1.8493    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7605    3.1045   -0.1815 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0812    1.0219    0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6707   -0.2578    1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3978   -1.0956    1.8359 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840   -0.7495    0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1855   -2.0293    0.7435 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2873   -2.5032   -0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7365   -2.4654   -1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838   -1.2223   -1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7727   -0.6023    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3899   -2.1567   -0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915   -1.9791    1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491    0.8319   -0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9396    1.2520    1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0897   -0.5761    1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339   -1.6167   -1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021   -0.1080   -2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0032    1.3914    1.2771 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  3
  6  7  1  0
  6  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
  9  2  1  0
 22 14  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  9 32  1  0
 13 33  1  0
 13 34  1  0
 19 35  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       3.591  -3.956   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.771  -4.945   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.541  -6.279   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -6.279   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -7.049   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.667  -8.589   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.334  -6.279   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.000  -7.049   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -6.279   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -7.049   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  -6.279   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -4.739   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -3.969   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -4.739   0.000  0.00  0.00           C+0
HETATM   15  F   UNK     0       0.000  -3.969   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0      -2.667  -2.429   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0      -5.335  -7.049   0.000  0.00  0.00           F+0
HETATM   18  F   UNK     0      -2.667  -8.589   0.000  0.00  0.00           F+0
HETATM   19  C   UNK     0       6.875  -7.049   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.875  -8.589   0.000  0.00  0.00           C+0
HETATM   21 Cl   UNK     0       8.208  -9.359   0.000  0.00  0.00          Cl+0
HETATM   22 Cl   UNK     0       5.541  -9.359   0.000  0.00  0.00          Cl+0
HETATM   23  C   UNK     0       5.951  -3.956   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   23                                             
CONECT    3    2    4   19                                                  
CONECT    4    3    2    5                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16   13                                                            
CONECT   17   11                                                            
CONECT   18   10                                                            
CONECT   19    3   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    2                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0259110
HETATM    1  C1  UNL     1      -1.975  -1.852  -1.238  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.629  -0.967  -0.175  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.997  -1.416   0.231  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.334   0.459  -0.131  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.147   1.501   0.476  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.001   2.777   0.213  1.00  0.00           C  
HETATM    7 CL1  UNL     1      -1.763   3.325  -0.934  1.00  0.00          CL  
HETATM    8 CL2  UNL     1      -4.017   4.042   0.940  1.00  0.00          CL  
HETATM    9  C7  UNL     1      -1.629  -0.499   0.882  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.206  -0.776   0.659  1.00  0.00           C  
HETATM   11  O1  UNL     1       0.459  -1.328   1.558  1.00  0.00           O  
HETATM   12  O2  UNL     1       0.410  -0.452  -0.469  1.00  0.00           O  
HETATM   13  C9  UNL     1       1.600  -0.497  -1.095  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.718   0.076  -0.340  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.175   1.345  -0.542  1.00  0.00           C  
HETATM   16  F1  UNL     1       2.438   2.175  -1.338  1.00  0.00           F  
HETATM   17  C12 UNL     1       4.320   1.849   0.004  1.00  0.00           C  
HETATM   18  F2  UNL     1       4.760   3.104  -0.181  1.00  0.00           F  
HETATM   19  C13 UNL     1       5.081   1.022   0.819  1.00  0.00           C  
HETATM   20  C14 UNL     1       4.671  -0.258   1.056  1.00  0.00           C  
HETATM   21  F3  UNL     1       5.398  -1.096   1.836  1.00  0.00           F  
HETATM   22  C15 UNL     1       3.484  -0.749   0.482  1.00  0.00           C  
HETATM   23  F4  UNL     1       3.185  -2.029   0.744  1.00  0.00           F  
HETATM   24  H1  UNL     1      -1.287  -2.503  -0.665  1.00  0.00           H  
HETATM   25  H2  UNL     1      -2.736  -2.465  -1.740  1.00  0.00           H  
HETATM   26  H3  UNL     1      -1.484  -1.222  -1.975  1.00  0.00           H  
HETATM   27  H4  UNL     1      -4.773  -0.602   0.252  1.00  0.00           H  
HETATM   28  H5  UNL     1      -4.390  -2.157  -0.527  1.00  0.00           H  
HETATM   29  H6  UNL     1      -3.991  -1.979   1.193  1.00  0.00           H  
HETATM   30  H7  UNL     1      -1.649   0.832  -0.969  1.00  0.00           H  
HETATM   31  H8  UNL     1      -3.940   1.252   1.208  1.00  0.00           H  
HETATM   32  H9  UNL     1      -2.090  -0.576   1.891  1.00  0.00           H  
HETATM   33  H10 UNL     1       1.834  -1.617  -1.289  1.00  0.00           H  
HETATM   34  H11 UNL     1       1.502  -0.108  -2.112  1.00  0.00           H  
HETATM   35  H12 UNL     1       6.003   1.391   1.277  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    4    9
CONECT    3   27   28   29
CONECT    4    5    9   30
CONECT    5    6    6   31
CONECT    6    7    8
CONECT    9   10   32
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   33   34
CONECT   14   15   15   22
CONECT   15   16   17
CONECT   17   18   19   19
CONECT   19   20   35
CONECT   20   21   22   22
CONECT   22   23
END

HMDB0259110
     RDKit          3D
Transfluthrin
 35 36  0  0  0  0  0  0  0  0999 V2000
   -1.9752   -1.8520   -1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292   -0.9671   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9970   -1.4156    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337    0.4588   -0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1466    1.5005    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0013    2.7765    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633    3.3247   -0.9339 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0166    4.0415    0.9399 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289   -0.4986    0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -0.7763    0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593   -1.3283    1.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096   -0.4519   -0.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6004   -0.4975   -1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7178    0.0758   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1747    1.3450   -0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4379    2.1754   -1.3376 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3196    1.8493    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7605    3.1045   -0.1815 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0812    1.0219    0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6707   -0.2578    1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3978   -1.0956    1.8359 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840   -0.7495    0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1855   -2.0293    0.7435 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2873   -2.5032   -0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7365   -2.4654   -1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838   -1.2223   -1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7727   -0.6023    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3899   -2.1567   -0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915   -1.9791    1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491    0.8319   -0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9396    1.2520    1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0897   -0.5761    1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339   -1.6167   -1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021   -0.1080   -2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0032    1.3914    1.2771 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  3
  6  7  1  0
  6  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
  9  2  1  0
 22 14  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  9 32  1  0
 13 33  1  0
 13 34  1  0
 19 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2,3,5,6-Tetrafluorophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid	Generator

Chemical Formula

C₁₅H₁₂Cl₂F₄O₂

Average Molecular Weight

371.15

Monoisotopic Molecular Weight

370.0150477

IUPAC Name

(2,3,5,6-tetrafluorophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

Traditional Name

transfluthrin

CAS Registry Number

Not Available

SMILES

CC1(C)C(C=C(Cl)Cl)C1C(=O)OCC1=C(F)C(F)=CC(F)=C1F

InChI Identifier

InChI=1S/C15H12Cl2F4O2/c1-15(2)7(3-10(16)17)11(15)14(22)23-5-6-12(20)8(18)4-9(19)13(6)21/h3-4,7,11H,5H2,1-2H3

InChI Key

DDVNRFNDOPPVQJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzyloxycarbonyls

Direct Parent

Benzyloxycarbonyls

Alternative Parents

Substituents

Benzyloxycarbonyl
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Cyclopropanecarboxylic acid or derivatives
Carboxylic acid ester
Ketene acetal or derivatives
Carboxylic acid derivative
Chloroalkene
Haloalkene
Vinyl halide
Vinyl chloride
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organohalogen compound
Organochloride
Organofluoride
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	4.83	ALOGPS
logP	4.77	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	88.91 m³·mol⁻¹	ChemAxon
Polarizability	30.55 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	177.35	30932474
DeepCCS	[M-H]-	174.992	30932474
DeepCCS	[M-2H]-	208.996	30932474
DeepCCS	[M+Na]+	184.636	30932474
AllCCS	[M+H]+	172.9	32859911
AllCCS	[M+H-H2O]+	170.1	32859911
AllCCS	[M+NH4]+	175.5	32859911
AllCCS	[M+Na]+	176.2	32859911
AllCCS	[M-H]-	169.4	32859911
AllCCS	[M+Na-2H]-	168.8	32859911
AllCCS	[M+HCOO]-	168.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Transfluthrin	CC1(C)C(C=C(Cl)Cl)C1C(=O)OCC1=C(F)C(F)=CC(F)=C1F	2409.9	Standard polar	33892256
Transfluthrin	CC1(C)C(C=C(Cl)Cl)C1C(=O)OCC1=C(F)C(F)=CC(F)=C1F	1724.1	Standard non polar	33892256
Transfluthrin	CC1(C)C(C=C(Cl)Cl)C1C(=O)OCC1=C(F)C(F)=CC(F)=C1F	1848.4	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 - Transfluthrin GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-2900000000-29c3a7c816348eae433b	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Transfluthrin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

77870

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86352

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 Transfluthrin (HMDB0259110)

MOL for HMDB0259110 (Transfluthrin)

3D MOL for HMDB0259110 (Transfluthrin)

3D SDF for HMDB0259110 (Transfluthrin)

3D-SDF for HMDB0259110 (Transfluthrin)

PDB for HMDB0259110 (Transfluthrin)

3D PDB for HMDB0259110 (Transfluthrin)

SMILES for HMDB0259110 (Transfluthrin)

INCHI for HMDB0259110 (Transfluthrin)

Structure for HMDB0259110 (Transfluthrin)

3D Structure for HMDB0259110 (Transfluthrin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra