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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:31:28 UTC

Update Date

2021-09-26 22:57:15 UTC

HMDB ID

HMDB0247519

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bis(perfluorobutyl)ethene

Description

bis(perfluorobutyl)ethene, also known as F44E or therox, belongs to the class of organic compounds known as organofluorides. Organofluorides are compounds containing a chemical bond between a carbon atom and a fluorine atom. Based on a literature review very few articles have been published on bis(perfluorobutyl)ethene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bis(perfluorobutyl)ethene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bis(perfluorobutyl)ethene 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


  Mrv1652309112102312D          

 28 27  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -3.5724    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -3.2704    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -2.4454    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -2.5559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -1.7309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.8414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.0164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    3.5724    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.4454    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    3.2704    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.7309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    2.5559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.8414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  1 16  1  4  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END

HMDB0247519
     RDKit          3D
Bis(perfluorobutyl)ethene
 30 29  0  0  0  0  0  0  0  0999 V2000
   -5.2706   -0.6257    0.5323 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0905    0.1435    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3620    1.3935    1.0681 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770   -0.5734    1.4605 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4956    0.1490   -0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906   -1.1485   -1.1474 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5793    0.4770   -1.6391 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937    1.1246   -1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8321    2.4430   -0.8148 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320    1.0891   -2.4049 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161    0.8717   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749    0.9254    1.0591 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476    1.8954   -0.6789 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065   -0.4252   -0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5067   -0.9818   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270   -0.4384    1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228   -0.9342    2.2059 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595    0.9285    1.2072 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251   -0.9272    1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619   -0.3453    2.3643 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450   -2.2983    1.5294 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240   -0.7891    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0543   -1.4694   -1.0346 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7246   -1.4350    0.4121 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    0.6081   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7425    0.6057   -1.4095 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415    1.2618   -0.7530 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4872    1.3269    0.6748 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9474   -0.9199   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8982   -1.9320   -0.4464 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
  2  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 14 29  1  0
 15 30  1  0
M  END


  Mrv1652309112102312D          

 28 27  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -3.5724    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -3.2704    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -2.4454    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -2.5559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -1.7309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.8414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.0164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    3.5724    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.4454    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    3.2704    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.7309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    2.5559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.8414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  1 16  1  4  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247519

> <DATABASE_NAME>
hmdb

> <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C10H2F18/c11-3(12,5(15,16)7(19,20)9(23,24)25)1-2-4(13,14)6(17,18)8(21,22)10(26,27)28/h1-2H

> <INCHI_KEY>
FSOCDJTVKIHJDC-UHFFFAOYSA-N

> <FORMULA>
C10H2F18

> <MOLECULAR_WEIGHT>
464.097

> <EXACT_MASS>
463.986906998

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.041063496502975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluorodec-5-ene

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
6.812789376666666

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
51.19580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
therox

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0247519
     RDKit          3D
Bis(perfluorobutyl)ethene
 30 29  0  0  0  0  0  0  0  0999 V2000
   -5.2706   -0.6257    0.5323 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0905    0.1435    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3620    1.3935    1.0681 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770   -0.5734    1.4605 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4956    0.1490   -0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906   -1.1485   -1.1474 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5793    0.4770   -1.6391 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937    1.1246   -1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8321    2.4430   -0.8148 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320    1.0891   -2.4049 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161    0.8717   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749    0.9254    1.0591 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476    1.8954   -0.6789 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065   -0.4252   -0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5067   -0.9818   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270   -0.4384    1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228   -0.9342    2.2059 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595    0.9285    1.2072 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251   -0.9272    1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619   -0.3453    2.3643 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450   -2.2983    1.5294 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240   -0.7891    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0543   -1.4694   -1.0346 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7246   -1.4350    0.4121 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    0.6081   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7425    0.6057   -1.4095 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415    1.2618   -0.7530 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4872    1.3269    0.6748 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9474   -0.9199   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8982   -1.9320   -0.4464 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
  2  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 14 29  1  0
 15 30  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       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.310  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.080  -5.335   0.000  0.00  0.00           C+0
HETATM    7  F   UNK     0      -3.850  -6.668   0.000  0.00  0.00           F+0
HETATM    8  F   UNK     0      -1.746  -6.105   0.000  0.00  0.00           F+0
HETATM    9  F   UNK     0      -4.414  -4.565   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0      -0.976  -4.771   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0      -3.644  -3.231   0.000  0.00  0.00           F+0
HETATM   12  F   UNK     0      -0.206  -3.437   0.000  0.00  0.00           F+0
HETATM   13  F   UNK     0      -2.874  -1.897   0.000  0.00  0.00           F+0
HETATM   14  F   UNK     0       0.564  -2.104   0.000  0.00  0.00           F+0
HETATM   15  F   UNK     0      -2.104  -0.564   0.000  0.00  0.00           F+0
HETATM   16  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.620   5.335   0.000  0.00  0.00           C+0
HETATM   20  F   UNK     0       5.390   6.668   0.000  0.00  0.00           F+0
HETATM   21  F   UNK     0       5.954   4.565   0.000  0.00  0.00           F+0
HETATM   22  F   UNK     0       3.286   6.105   0.000  0.00  0.00           F+0
HETATM   23  F   UNK     0       5.184   3.231   0.000  0.00  0.00           F+0
HETATM   24  F   UNK     0       2.516   4.771   0.000  0.00  0.00           F+0
HETATM   25  F   UNK     0       4.414   1.897   0.000  0.00  0.00           F+0
HETATM   26  F   UNK     0       1.746   3.437   0.000  0.00  0.00           F+0
HETATM   27  F   UNK     0       3.644   0.564   0.000  0.00  0.00           F+0
HETATM   28  F   UNK     0       0.976   2.104   0.000  0.00  0.00           F+0
CONECT    1    2   16                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   14   15                                             
CONECT    4    3    5   12   13                                             
CONECT    5    4    6   10   11                                             
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    5                                                            
CONECT   11    5                                                            
CONECT   12    4                                                            
CONECT   13    4                                                            
CONECT   14    3                                                            
CONECT   15    3                                                            
CONECT   16    1   17   27   28                                             
CONECT   17   16   18   25   26                                             
CONECT   18   17   19   23   24                                             
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23   18                                                            
CONECT   24   18                                                            
CONECT   25   17                                                            
CONECT   26   17                                                            
CONECT   27   16                                                            
CONECT   28   16                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

COMPND    HMDB0247519
HETATM    1  F1  UNL     1      -5.271  -0.626   0.532  1.00  0.00           F  
HETATM    2  C1  UNL     1      -4.090   0.144   0.592  1.00  0.00           C  
HETATM    3  F2  UNL     1      -4.362   1.394   1.068  1.00  0.00           F  
HETATM    4  F3  UNL     1      -3.277  -0.573   1.460  1.00  0.00           F  
HETATM    5  C2  UNL     1      -3.496   0.149  -0.775  1.00  0.00           C  
HETATM    6  F4  UNL     1      -3.191  -1.148  -1.147  1.00  0.00           F  
HETATM    7  F5  UNL     1      -4.579   0.477  -1.639  1.00  0.00           F  
HETATM    8  C3  UNL     1      -2.394   1.125  -1.023  1.00  0.00           C  
HETATM    9  F6  UNL     1      -2.832   2.443  -0.815  1.00  0.00           F  
HETATM   10  F7  UNL     1      -2.132   1.089  -2.405  1.00  0.00           F  
HETATM   11  C4  UNL     1      -1.116   0.872  -0.276  1.00  0.00           C  
HETATM   12  F8  UNL     1      -1.375   0.925   1.059  1.00  0.00           F  
HETATM   13  F9  UNL     1      -0.248   1.895  -0.679  1.00  0.00           F  
HETATM   14  C5  UNL     1      -0.507  -0.425  -0.691  1.00  0.00           C  
HETATM   15  C6  UNL     1       0.507  -0.982  -0.090  1.00  0.00           C  
HETATM   16  C7  UNL     1       1.227  -0.438   1.095  1.00  0.00           C  
HETATM   17  F10 UNL     1       0.523  -0.934   2.206  1.00  0.00           F  
HETATM   18  F11 UNL     1       1.159   0.928   1.207  1.00  0.00           F  
HETATM   19  C8  UNL     1       2.625  -0.927   1.231  1.00  0.00           C  
HETATM   20  F12 UNL     1       3.162  -0.345   2.364  1.00  0.00           F  
HETATM   21  F13 UNL     1       2.545  -2.298   1.529  1.00  0.00           F  
HETATM   22  C9  UNL     1       3.524  -0.789   0.071  1.00  0.00           C  
HETATM   23  F14 UNL     1       3.054  -1.469  -1.035  1.00  0.00           F  
HETATM   24  F15 UNL     1       4.725  -1.435   0.412  1.00  0.00           F  
HETATM   25  C10 UNL     1       3.895   0.608  -0.309  1.00  0.00           C  
HETATM   26  F16 UNL     1       4.742   0.606  -1.409  1.00  0.00           F  
HETATM   27  F17 UNL     1       2.741   1.262  -0.753  1.00  0.00           F  
HETATM   28  F18 UNL     1       4.487   1.327   0.675  1.00  0.00           F  
HETATM   29  H1  UNL     1      -0.947  -0.920  -1.549  1.00  0.00           H  
HETATM   30  H2  UNL     1       0.898  -1.932  -0.446  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    4    5
CONECT    5    6    7    8
CONECT    8    9   10   11
CONECT   11   12   13   14
CONECT   14   15   15   29
CONECT   15   16   30
CONECT   16   17   18   19
CONECT   19   20   21   22
CONECT   22   23   24   25
CONECT   25   26   27   28
END

HMDB0247519
     RDKit          3D
Bis(perfluorobutyl)ethene
 30 29  0  0  0  0  0  0  0  0999 V2000
   -5.2706   -0.6257    0.5323 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0905    0.1435    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3620    1.3935    1.0681 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770   -0.5734    1.4605 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4956    0.1490   -0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906   -1.1485   -1.1474 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5793    0.4770   -1.6391 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937    1.1246   -1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8321    2.4430   -0.8148 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320    1.0891   -2.4049 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161    0.8717   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749    0.9254    1.0591 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476    1.8954   -0.6789 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065   -0.4252   -0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5067   -0.9818   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270   -0.4384    1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228   -0.9342    2.2059 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595    0.9285    1.2072 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251   -0.9272    1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619   -0.3453    2.3643 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450   -2.2983    1.5294 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240   -0.7891    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0543   -1.4694   -1.0346 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7246   -1.4350    0.4121 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    0.6081   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7425    0.6057   -1.4095 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415    1.2618   -0.7530 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4872    1.3269    0.6748 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9474   -0.9199   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8982   -1.9320   -0.4464 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
  2  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 14 29  1  0
 15 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-Octadecafluoro-5-decene	ChEBI
Bis(F-butyl)ethene	ChEBI
Bis-perfluorobutylethene	ChEBI
Bis-perfluorobutylethylene	ChEBI
F44E	ChEBI
Therox	ChEBI

Chemical Formula

C₁₀H₂F₁₈

Average Molecular Weight

464.097

Monoisotopic Molecular Weight

463.986906998

IUPAC Name

1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluorodec-5-ene

Traditional Name

therox

CAS Registry Number

Not Available

SMILES

FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

InChI Identifier

InChI=1S/C10H2F18/c11-3(12,5(15,16)7(19,20)9(23,24)25)1-2-4(13,14)6(17,18)8(21,22)10(26,27)28/h1-2H

InChI Key

FSOCDJTVKIHJDC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organofluorides. Organofluorides are compounds containing a chemical bond between a carbon atom and a fluorine atom.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Organofluorides

Sub Class

Not Available

Direct Parent

Organofluorides

Alternative Parents

Substituents

Hydrofluorocarbon
Hydrocarbon derivative
Organofluoride
Alkyl halide
Alkyl fluoride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fluoroalkane (CHEBI:38810 )

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	5.13	ALOGPS
logP	6.81	ChemAxon
logS	-4.4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	51.2 m³·mol⁻¹	ChemAxon
Polarizability	21.04 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	184.276	30932474
DeepCCS	[M-H]-	181.88	30932474
DeepCCS	[M-2H]-	215.668	30932474
DeepCCS	[M+Na]+	190.607	30932474
AllCCS	[M+H]+	181.8	32859911
AllCCS	[M+H-H2O]+	179.5	32859911
AllCCS	[M+NH4]+	184.0	32859911
AllCCS	[M+Na]+	184.6	32859911
AllCCS	[M-H]-	150.9	32859911
AllCCS	[M+Na-2H]-	149.8	32859911
AllCCS	[M+HCOO]-	148.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bis(perfluorobutyl)ethene	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	809.3	Standard polar	33892256
Bis(perfluorobutyl)ethene	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	759.4	Standard non polar	33892256
Bis(perfluorobutyl)ethene	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	587.1	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 - Bis(perfluorobutyl)ethene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-0390100000-fc173ef4fa0510fc077a	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(perfluorobutyl)ethene 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 - Bis(perfluorobutyl)ethene 10V, Positive-QTOF	splash10-03di-0000900000-8baad1ecc74a916f241f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(perfluorobutyl)ethene 20V, Positive-QTOF	splash10-03di-0000900000-8baad1ecc74a916f241f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(perfluorobutyl)ethene 40V, Positive-QTOF	splash10-0006-0027900000-a90575dd7ce60e3ad703	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(perfluorobutyl)ethene 10V, Negative-QTOF	splash10-03di-0000900000-8de90a08f96b4e42e1ff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(perfluorobutyl)ethene 20V, Negative-QTOF	splash10-03di-0000900000-8de90a08f96b4e42e1ff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(perfluorobutyl)ethene 40V, Negative-QTOF	splash10-03di-0000900000-8de90a08f96b4e42e1ff	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

113992

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

128620

PDB ID

Not Available

ChEBI ID

38810

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 Bis(perfluorobutyl)ethene (HMDB0247519)

MOL for HMDB0247519 (Bis(perfluorobutyl)ethene)

3D MOL for HMDB0247519 (Bis(perfluorobutyl)ethene)

3D SDF for HMDB0247519 (Bis(perfluorobutyl)ethene)

3D-SDF for HMDB0247519 (Bis(perfluorobutyl)ethene)

PDB for HMDB0247519 (Bis(perfluorobutyl)ethene)

3D PDB for HMDB0247519 (Bis(perfluorobutyl)ethene)

SMILES for HMDB0247519 (Bis(perfluorobutyl)ethene)

INCHI for HMDB0247519 (Bis(perfluorobutyl)ethene)

Structure for HMDB0247519 (Bis(perfluorobutyl)ethene)

3D Structure for HMDB0247519 (Bis(perfluorobutyl)ethene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra