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Showing metabocard for Perfluorodichlorooctane (HMDB0256317)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:40:32 UTC
Update Date2021-09-26 23:11:53 UTC
HMDB IDHMDB0256317
Secondary Accession NumbersNone
Metabolite Identification
Common NamePerfluorodichlorooctane
DescriptionPerfluorodichlorooctane, also known as PFDCOE, belongs to the class of organic compounds known as chlorofluorocarbons. These are alkyhalide compounds that are composed only of chlorine, fluorine, and carbon atoms. Based on a literature review a small amount of articles have been published on Perfluorodichlorooctane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Perfluorodichlorooctane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Perfluorodichlorooctane 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 HMDB0256317 (Perfluorodichlorooctane)

  Mrv1652309112118402D          

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

3D MOL for HMDB0256317 (Perfluorodichlorooctane)

HMDB0256317
     RDKit          3D
Perfluorodichlorooctane
 26 25  0  0  0  0  0  0  0  0999 V2000
   -4.1800   -0.2562    1.7186 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1480    0.1713    0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1147   -0.4739   -0.3484 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3176    1.5419    0.4098 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519   -0.1601   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896   -1.5537   -0.0515 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7527    0.1520   -1.4998 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518    0.5555    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0983    1.9293    0.5624 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845    0.1676    1.9682 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248    0.5201    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506    1.0689   -1.0669 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275    1.4087    1.0741 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3972   -0.7527    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310   -1.2155    1.5729 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118   -1.7649   -0.4140 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501   -0.7041   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038   -1.9499   -0.2237 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249   -0.5867   -1.7646 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118    0.3173    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958    1.6225   -0.0852 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0764    0.1428    1.4228 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204    0.0797   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9664    1.0059   -0.3274 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    0.2666   -2.4289 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6736   -1.5323   -0.3191 Cl  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 HMDB0256317 (Perfluorodichlorooctane)

  Mrv1652309112118402D          

 26 25  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
    0.8250   -0.8250    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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 Cl  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   -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   -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    0.8250    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    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    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    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
    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
  1  2  1  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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256317

> <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)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C8Cl2F16/c9-7(10,23)5(19,20)3(15,16)1(11,12)2(13,14)4(17,18)6(21,22)8(24,25)26

> <INCHI_KEY>
BOEIBTHDYSPVLT-UHFFFAOYSA-N

> <FORMULA>
C8Cl2F16

> <MOLECULAR_WEIGHT>
470.96

> <EXACT_MASS>
469.912156

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.42919393186692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1-dichloro-1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctane

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
6.698946894666666

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
50.54680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1-dichloro-1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0256317 (Perfluorodichlorooctane)

HMDB0256317
     RDKit          3D
Perfluorodichlorooctane
 26 25  0  0  0  0  0  0  0  0999 V2000
   -4.1800   -0.2562    1.7186 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1480    0.1713    0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1147   -0.4739   -0.3484 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3176    1.5419    0.4098 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519   -0.1601   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896   -1.5537   -0.0515 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7527    0.1520   -1.4998 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518    0.5555    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0983    1.9293    0.5624 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845    0.1676    1.9682 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248    0.5201    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506    1.0689   -1.0669 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275    1.4087    1.0741 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3972   -0.7527    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310   -1.2155    1.5729 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118   -1.7649   -0.4140 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501   -0.7041   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038   -1.9499   -0.2237 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249   -0.5867   -1.7646 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118    0.3173    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958    1.6225   -0.0852 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0764    0.1428    1.4228 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204    0.0797   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9664    1.0059   -0.3274 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    0.2666   -2.4289 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6736   -1.5323   -0.3191 Cl  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 HMDB0256317 (Perfluorodichlorooctane)

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       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540  -6.160   0.000  0.00  0.00           C+0
HETATM    6  F   UNK     0       1.540  -7.700   0.000  0.00  0.00           F+0
HETATM    7 Cl   UNK     0       3.080  -6.160   0.000  0.00  0.00          Cl+0
HETATM    8 Cl   UNK     0       0.000  -6.160   0.000  0.00  0.00          Cl+0
HETATM    9  F   UNK     0       3.080  -4.620   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0       0.000  -4.620   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0       3.080  -3.080   0.000  0.00  0.00           F+0
HETATM   12  F   UNK     0       0.000  -3.080   0.000  0.00  0.00           F+0
HETATM   13  F   UNK     0       3.080  -1.540   0.000  0.00  0.00           F+0
HETATM   14  F   UNK     0       0.000  -1.540   0.000  0.00  0.00           F+0
HETATM   15  C   UNK     0       1.540   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.540   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.540   4.620   0.000  0.00  0.00           C+0
HETATM   18  F   UNK     0       1.540   6.160   0.000  0.00  0.00           F+0
HETATM   19  F   UNK     0       3.080   4.620   0.000  0.00  0.00           F+0
HETATM   20  F   UNK     0       0.000   4.620   0.000  0.00  0.00           F+0
HETATM   21  F   UNK     0       3.080   3.080   0.000  0.00  0.00           F+0
HETATM   22  F   UNK     0       0.000   3.080   0.000  0.00  0.00           F+0
HETATM   23  F   UNK     0       3.080   1.540   0.000  0.00  0.00           F+0
HETATM   24  F   UNK     0       0.000   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   15   25   26                                             
CONECT    2    1    3   13   14                                             
CONECT    3    2    4   11   12                                             
CONECT    4    3    5    9   10                                             
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9    4                                                            
CONECT   10    4                                                            
CONECT   11    3                                                            
CONECT   12    3                                                            
CONECT   13    2                                                            
CONECT   14    2                                                            
CONECT   15    1   16   23   24                                             
CONECT   16   15   17   21   22                                             
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21   16                                                            
CONECT   22   16                                                            
CONECT   23   15                                                            
CONECT   24   15                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END
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3D PDB for HMDB0256317 (Perfluorodichlorooctane)

COMPND    HMDB0256317
HETATM    1  F1  UNL     1      -4.180  -0.256   1.719  1.00  0.00           F  
HETATM    2  C1  UNL     1      -4.148   0.171   0.413  1.00  0.00           C  
HETATM    3  F2  UNL     1      -5.115  -0.474  -0.348  1.00  0.00           F  
HETATM    4  F3  UNL     1      -4.318   1.542   0.410  1.00  0.00           F  
HETATM    5  C2  UNL     1      -2.752  -0.160  -0.177  1.00  0.00           C  
HETATM    6  F4  UNL     1      -2.690  -1.554  -0.051  1.00  0.00           F  
HETATM    7  F5  UNL     1      -2.753   0.152  -1.500  1.00  0.00           F  
HETATM    8  C3  UNL     1      -1.752   0.555   0.655  1.00  0.00           C  
HETATM    9  F6  UNL     1      -2.098   1.929   0.562  1.00  0.00           F  
HETATM   10  F7  UNL     1      -1.885   0.168   1.968  1.00  0.00           F  
HETATM   11  C4  UNL     1      -0.325   0.520   0.166  1.00  0.00           C  
HETATM   12  F8  UNL     1      -0.251   1.069  -1.067  1.00  0.00           F  
HETATM   13  F9  UNL     1       0.327   1.409   1.074  1.00  0.00           F  
HETATM   14  C5  UNL     1       0.397  -0.753   0.276  1.00  0.00           C  
HETATM   15  F10 UNL     1       0.531  -1.216   1.573  1.00  0.00           F  
HETATM   16  F11 UNL     1      -0.312  -1.765  -0.414  1.00  0.00           F  
HETATM   17  C6  UNL     1       1.750  -0.704  -0.364  1.00  0.00           C  
HETATM   18  F12 UNL     1       2.404  -1.950  -0.224  1.00  0.00           F  
HETATM   19  F13 UNL     1       1.625  -0.587  -1.765  1.00  0.00           F  
HETATM   20  C7  UNL     1       2.712   0.317   0.073  1.00  0.00           C  
HETATM   21  F14 UNL     1       2.396   1.623  -0.085  1.00  0.00           F  
HETATM   22  F15 UNL     1       3.076   0.143   1.423  1.00  0.00           F  
HETATM   23  C8  UNL     1       4.020   0.080  -0.692  1.00  0.00           C  
HETATM   24  F16 UNL     1       4.966   1.006  -0.327  1.00  0.00           F  
HETATM   25 CL1  UNL     1       3.697   0.267  -2.429  1.00  0.00          CL  
HETATM   26 CL2  UNL     1       4.674  -1.532  -0.319  1.00  0.00          CL  
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 HMDB0256317 (Perfluorodichlorooctane)

FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)Cl
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INCHI for HMDB0256317 (Perfluorodichlorooctane)

InChI=1S/C8Cl2F16/c9-7(10,23)5(19,20)3(15,16)1(11,12)2(13,14)4(17,18)6(21,22)8(24,25)26
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View in JSmolView Stereo Labels
Synonyms
ValueSource
PFDCOEHMDB
Chemical FormulaC8Cl2F16
Average Molecular Weight470.96
Monoisotopic Molecular Weight469.912156
IUPAC Name1,1-dichloro-1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctane
Traditional Name1,1-dichloro-1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctane
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)(Cl)Cl
InChI Identifier
InChI=1S/C8Cl2F16/c9-7(10,23)5(19,20)3(15,16)1(11,12)2(13,14)4(17,18)6(21,22)8(24,25)26
InChI KeyBOEIBTHDYSPVLT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as chlorofluorocarbons. These are alkyhalide compounds that are composed only of chlorine, fluorine, and carbon atoms.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAlkyl halides
Sub ClassAlkyl chlorides
Direct ParentChlorofluorocarbons
Alternative Parents
Substituents
  • Chlorofluorocarbon
  • Hydrocarbon derivative
  • Organofluoride
  • Organochloride
  • Alkyl fluoride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
logP5.05ALOGPS
logP6.7ChemAxon
logS-4.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity50.55 m³·mol⁻¹ChemAxon
Polarizability21.43 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Perfluorodichlorooctane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uxr-0498300000-0e6e1d0d89757e7bee282021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Perfluorodichlorooctane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 ID9330758
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11155650
PDB IDNot Available
ChEBI IDNot Available
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 ]