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Showing metabocard for Perfluorooctane (HMDB0256326)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:41:06 UTC
Update Date2021-09-26 23:11:54 UTC
HMDB IDHMDB0256326
Secondary Accession NumbersNone
Metabolite Identification
Common NamePerfluorooctane
Descriptionperfluorooctane 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 a significant number of articles have been published on perfluorooctane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Perfluorooctane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Perfluorooctane 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0256326 (Perfluorooctane)


  Mrv1572004191603202D          

 26 25  0  0  0  0            999 V2000
    0.8250   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -6.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 18  5  1  0  0  0  0
 19  6  1  0  0  0  0
 20  6  1  0  0  0  0
 21  7  1  0  0  0  0
 22  7  1  0  0  0  0
 23  7  1  0  0  0  0
 24  8  1  0  0  0  0
 25  8  1  0  0  0  0
 26  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0256326 (Perfluorooctane)

HMDB0256326
     RDKit          3D
Perfluorooctane
 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.5921    2.0852   -0.5717 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816    1.0751   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6412    1.4056   -1.0446 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7899    1.0244    1.0120 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9850   -0.2579   -0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0558   -1.1552   -0.5226 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351   -0.3154   -2.1854 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376   -0.7945   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5119   -2.0483   -0.6308 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463   -1.0700    1.2323 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488   -0.0233   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972    1.2257    0.4172 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2100    0.0318   -1.4657 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4870   -0.9053    0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6553   -2.0855   -0.1421 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -1.3397    1.8183 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011   -0.2989    0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5950   -1.3026    1.4337 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388    0.6892    1.8199 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670    0.2179   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620    1.2115   -0.9628 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157   -0.7930   -1.2499 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903    0.7433    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6470    1.2388   -0.8502 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992   -0.2834    0.7902 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940    1.7245    1.1457 F   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  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  END
Download

3D SDF for HMDB0256326 (Perfluorooctane)


  Mrv1572004191603202D          

 26 25  0  0  0  0            999 V2000
    0.8250   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -6.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 18  5  1  0  0  0  0
 19  6  1  0  0  0  0
 20  6  1  0  0  0  0
 21  7  1  0  0  0  0
 22  7  1  0  0  0  0
 23  7  1  0  0  0  0
 24  8  1  0  0  0  0
 25  8  1  0  0  0  0
 26  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256326

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8F18/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26

> <INCHI_KEY>
YVBBRRALBYAZBM-UHFFFAOYSA-N

> <FORMULA>
C8F18

> <MOLECULAR_WEIGHT>
438.059

> <EXACT_MASS>
437.971256934

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.736223526657803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octadecafluorooctane

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
6.285573703333332

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
40.877200000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perfluorooctane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0256326 (Perfluorooctane)

HMDB0256326
     RDKit          3D
Perfluorooctane
 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.5921    2.0852   -0.5717 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816    1.0751   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6412    1.4056   -1.0446 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7899    1.0244    1.0120 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9850   -0.2579   -0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0558   -1.1552   -0.5226 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351   -0.3154   -2.1854 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376   -0.7945   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5119   -2.0483   -0.6308 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463   -1.0700    1.2323 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488   -0.0233   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972    1.2257    0.4172 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2100    0.0318   -1.4657 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4870   -0.9053    0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6553   -2.0855   -0.1421 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -1.3397    1.8183 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011   -0.2989    0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5950   -1.3026    1.4337 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388    0.6892    1.8199 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670    0.2179   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620    1.2115   -0.9628 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157   -0.7930   -1.2499 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903    0.7433    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6470    1.2388   -0.8502 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992   -0.2834    0.7902 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940    1.7245    1.1457 F   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  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  END
Download

PDB for HMDB0256326 (Perfluorooctane)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       1.540  -6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540 -10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  F   UNK     0       3.080  -6.160   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0       0.000  -6.160   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0       3.080  -4.620   0.000  0.00  0.00           F+0
HETATM   12  F   UNK     0       0.000  -4.620   0.000  0.00  0.00           F+0
HETATM   13  F   UNK     0       3.080  -7.700   0.000  0.00  0.00           F+0
HETATM   14  F   UNK     0       0.000  -7.700   0.000  0.00  0.00           F+0
HETATM   15  F   UNK     0       3.080  -3.080   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0       0.000  -3.080   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0       3.080  -9.240   0.000  0.00  0.00           F+0
HETATM   18  F   UNK     0       0.000  -9.240   0.000  0.00  0.00           F+0
HETATM   19  F   UNK     0       3.080  -1.540   0.000  0.00  0.00           F+0
HETATM   20  F   UNK     0       0.000  -1.540   0.000  0.00  0.00           F+0
HETATM   21  F   UNK     0       1.540 -12.320   0.000  0.00  0.00           F+0
HETATM   22  F   UNK     0       3.080 -10.780   0.000  0.00  0.00           F+0
HETATM   23  F   UNK     0       0.000 -10.780   0.000  0.00  0.00           F+0
HETATM   24  F   UNK     0       1.540   1.540   0.000  0.00  0.00           F+0
HETATM   25  F   UNK     0       3.080  -0.000   0.000  0.00  0.00           F+0
HETATM   26  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
CONECT    1    2    3    9   10                                             
CONECT    2    1    4   11   12                                             
CONECT    3    1    5   13   14                                             
CONECT    4    2    6   15   16                                             
CONECT    5    3    7   17   18                                             
CONECT    6    4    8   19   20                                             
CONECT    7    5   21   22   23                                             
CONECT    8    6   24   25   26                                             
CONECT    9    1                                                            
CONECT   10    1                                                            
CONECT   11    2                                                            
CONECT   12    2                                                            
CONECT   13    3                                                            
CONECT   14    3                                                            
CONECT   15    4                                                            
CONECT   16    4                                                            
CONECT   17    5                                                            
CONECT   18    5                                                            
CONECT   19    6                                                            
CONECT   20    6                                                            
CONECT   21    7                                                            
CONECT   22    7                                                            
CONECT   23    7                                                            
CONECT   24    8                                                            
CONECT   25    8                                                            
CONECT   26    8                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END
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3D PDB for HMDB0256326 (Perfluorooctane)

COMPND    HMDB0256326
HETATM    1  F1  UNL     1      -2.592   2.085  -0.572  1.00  0.00           F  
HETATM    2  C1  UNL     1      -3.482   1.075  -0.345  1.00  0.00           C  
HETATM    3  F2  UNL     1      -4.641   1.406  -1.045  1.00  0.00           F  
HETATM    4  F3  UNL     1      -3.790   1.024   1.012  1.00  0.00           F  
HETATM    5  C2  UNL     1      -2.985  -0.258  -0.814  1.00  0.00           C  
HETATM    6  F4  UNL     1      -4.056  -1.155  -0.523  1.00  0.00           F  
HETATM    7  F5  UNL     1      -2.835  -0.315  -2.185  1.00  0.00           F  
HETATM    8  C3  UNL     1      -1.838  -0.795  -0.064  1.00  0.00           C  
HETATM    9  F6  UNL     1      -1.512  -2.048  -0.631  1.00  0.00           F  
HETATM   10  F7  UNL     1      -2.246  -1.070   1.232  1.00  0.00           F  
HETATM   11  C4  UNL     1      -0.549  -0.023  -0.090  1.00  0.00           C  
HETATM   12  F8  UNL     1      -0.597   1.226   0.417  1.00  0.00           F  
HETATM   13  F9  UNL     1      -0.210   0.032  -1.466  1.00  0.00           F  
HETATM   14  C5  UNL     1       0.487  -0.905   0.557  1.00  0.00           C  
HETATM   15  F10 UNL     1       0.655  -2.085  -0.142  1.00  0.00           F  
HETATM   16  F11 UNL     1      -0.020  -1.340   1.818  1.00  0.00           F  
HETATM   17  C6  UNL     1       1.801  -0.299   0.841  1.00  0.00           C  
HETATM   18  F12 UNL     1       2.595  -1.303   1.434  1.00  0.00           F  
HETATM   19  F13 UNL     1       1.739   0.689   1.820  1.00  0.00           F  
HETATM   20  C7  UNL     1       2.567   0.218  -0.331  1.00  0.00           C  
HETATM   21  F14 UNL     1       1.862   1.212  -0.963  1.00  0.00           F  
HETATM   22  F15 UNL     1       2.816  -0.793  -1.250  1.00  0.00           F  
HETATM   23  C8  UNL     1       3.890   0.743   0.202  1.00  0.00           C  
HETATM   24  F16 UNL     1       4.647   1.239  -0.850  1.00  0.00           F  
HETATM   25  F17 UNL     1       4.599  -0.283   0.790  1.00  0.00           F  
HETATM   26  F18 UNL     1       3.694   1.724   1.146  1.00  0.00           F  
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   16   17
CONECT   17   18   19   20
CONECT   20   21   22   23
CONECT   23   24   25   26
END
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SMILES for HMDB0256326 (Perfluorooctane)

FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
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INCHI for HMDB0256326 (Perfluorooctane)

InChI=1S/C8F18/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-OctadecafluorooctaneChEBI
N-PerfluorooctaneChEBI
PerfluoroctanChEBI
perfluoro-OctaneMeSH
perfluoro-N-OctaneMeSH
PerfluorooctaneMeSH
Chemical FormulaC8F18
Average Molecular Weight438.059
Monoisotopic Molecular Weight437.971256934
IUPAC Nameoctadecafluorooctane
Traditional Nameperfluorooctane
CAS Registry NumberNot Available
SMILES
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI Identifier
InChI=1S/C8F18/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26
InChI KeyYVBBRRALBYAZBM-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.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassOrganofluorides
Sub ClassNot Available
Direct ParentOrganofluorides
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Organofluoride
  • Alkyl halide
  • Alkyl fluoride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.83ALOGPS
logP6.29ChemAxon
logS-4.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity40.88 m³·mol⁻¹ChemAxon
Polarizability17.74 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+176.78730932474
DeepCCS[M-H]-174.39130932474
DeepCCS[M-2H]-208.42930932474
DeepCCS[M+Na]+183.24430932474
AllCCS[M+H]+175.032859911
AllCCS[M+H-H2O]+172.532859911
AllCCS[M+NH4]+177.332859911
AllCCS[M+Na]+177.932859911
AllCCS[M-H]-145.132859911
AllCCS[M+Na-2H]-143.932859911
AllCCS[M+HCOO]-142.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PerfluorooctaneFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F621.6Standard polar33892256
PerfluorooctaneFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F706.0Standard non polar33892256
PerfluorooctaneFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F481.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Perfluorooctane GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-0293100000-d0f1e25857e41b6fb5c52021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Perfluorooctane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perfluorooctane 10V, Positive-QTOFsplash10-000i-0000900000-164b2e6bc78a999d0b792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perfluorooctane 20V, Positive-QTOFsplash10-000i-0000900000-164b2e6bc78a999d0b792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perfluorooctane 40V, Positive-QTOFsplash10-000i-0000900000-164b2e6bc78a999d0b792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perfluorooctane 10V, Negative-QTOFsplash10-000i-0000900000-3cfdbeaf4699c29e229a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perfluorooctane 20V, Negative-QTOFsplash10-000i-0000900000-3cfdbeaf4699c29e229a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perfluorooctane 40V, Negative-QTOFsplash10-000i-0000900000-3cfdbeaf4699c29e229a2016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9018
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPerfluorooctane
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID38826
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]