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Showing metabocard for Perfluorooctanoyl chloride (HMDB0256329)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:41:18 UTC
Update Date2021-09-26 23:11:54 UTC
HMDB IDHMDB0256329
Secondary Accession NumbersNone
Metabolite Identification
Common NamePerfluorooctanoyl chloride
DescriptionPerfluorooctanoyl chloride, also known as ammonium perfluorooctanoate or perfluorooctanoic acid, belongs to the class of organic compounds known as acyl chlorides. These are organic compounds containing the functional group -CO-Cl. Based on a literature review a small amount of articles have been published on Perfluorooctanoyl chloride. This compound has been identified in human blood as reported by (PMID: 31557052 ). Perfluorooctanoyl chloride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Perfluorooctanoyl chloride 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 HMDB0256329 (Perfluorooctanoyl chloride)

  Mrv1652309112118412D          

 25 24  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
    1.2375    0.7145    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -5.7158    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -5.4138    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -4.5888    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -4.6993    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -3.8743    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -3.9849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.1599    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
    3.1895   -2.4454    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
    2.7770   -1.7309    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
    2.3645   -1.0164    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
    1.9520   -0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
Download

3D MOL for HMDB0256329 (Perfluorooctanoyl chloride)

HMDB0256329
     RDKit          3D
Perfluorooctanoyl chloride
 25 24  0  0  0  0  0  0  0  0999 V2000
    4.0339   -0.3702    1.8383 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184    0.1628    0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1636    1.8767    0.9661 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1954   -0.6133   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590   -1.9242   -0.2028 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9448   -0.0830   -1.3901 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7091   -0.4605   -0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133   -1.1754   -1.8142 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841    0.8949   -1.0108 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746   -0.8428    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519   -2.1931    0.7723 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259   -0.1568    1.6442 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5930   -0.8128    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1930   -1.1981    1.5402 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410   -1.7778   -0.5763 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2207    0.4741   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080    0.9429   -1.3117 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0897    1.4434    0.8829 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7137    0.1838   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8916   -0.8195   -1.1296 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234   -0.1877    1.0601 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841    1.3976   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0638    1.8124   -1.9190 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4485    2.4198    0.2539 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8035    1.0068   -0.8070 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 13 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
M  END
Download

3D SDF for HMDB0256329 (Perfluorooctanoyl chloride)

  Mrv1652309112118412D          

 25 24  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
    1.2375    0.7145    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -5.7158    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -5.4138    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -4.5888    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -4.6993    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -3.8743    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -3.9849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.1599    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
    3.1895   -2.4454    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
    2.7770   -1.7309    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
    2.3645   -1.0164    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
    1.9520   -0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256329

> <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(Cl)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8ClF15O/c9-1(25)2(10,11)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)24

> <INCHI_KEY>
AQQBRCXWZZAFOK-UHFFFAOYSA-N

> <FORMULA>
C8ClF15O

> <MOLECULAR_WEIGHT>
432.51

> <EXACT_MASS>
431.9398148

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.654949116412002

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentadecafluorooctanoyl chloride

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
5.646168854999999

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
45.520400000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentadecafluorooctanoyl chloride

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0256329 (Perfluorooctanoyl chloride)

HMDB0256329
     RDKit          3D
Perfluorooctanoyl chloride
 25 24  0  0  0  0  0  0  0  0999 V2000
    4.0339   -0.3702    1.8383 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184    0.1628    0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1636    1.8767    0.9661 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1954   -0.6133   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590   -1.9242   -0.2028 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9448   -0.0830   -1.3901 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7091   -0.4605   -0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133   -1.1754   -1.8142 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841    0.8949   -1.0108 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746   -0.8428    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519   -2.1931    0.7723 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259   -0.1568    1.6442 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5930   -0.8128    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1930   -1.1981    1.5402 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410   -1.7778   -0.5763 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2207    0.4741   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080    0.9429   -1.3117 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0897    1.4434    0.8829 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7137    0.1838   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8916   -0.8195   -1.1296 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234   -0.1877    1.0601 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841    1.3976   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0638    1.8124   -1.9190 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4485    2.4198    0.2539 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8035    1.0068   -0.8070 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 13 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
M  END
Download

PDB for HMDB0256329 (Perfluorooctanoyl chloride)

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  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.620  -5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.390  -6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.160  -8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.930  -9.336   0.000  0.00  0.00           C+0
HETATM   10  F   UNK     0       7.700 -10.669   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0       5.596 -10.106   0.000  0.00  0.00           F+0
HETATM   12  F   UNK     0       8.264  -8.566   0.000  0.00  0.00           F+0
HETATM   13  F   UNK     0       4.826  -8.772   0.000  0.00  0.00           F+0
HETATM   14  F   UNK     0       7.494  -7.232   0.000  0.00  0.00           F+0
HETATM   15  F   UNK     0       4.056  -7.438   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0       6.724  -5.898   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0       3.286  -6.105   0.000  0.00  0.00           F+0
HETATM   18  F   UNK     0       5.954  -4.565   0.000  0.00  0.00           F+0
HETATM   19  F   UNK     0       2.516  -4.771   0.000  0.00  0.00           F+0
HETATM   20  F   UNK     0       5.184  -3.231   0.000  0.00  0.00           F+0
HETATM   21  F   UNK     0       1.746  -3.437   0.000  0.00  0.00           F+0
HETATM   22  F   UNK     0       4.414  -1.897   0.000  0.00  0.00           F+0
HETATM   23  F   UNK     0       0.976  -2.104   0.000  0.00  0.00           F+0
HETATM   24  F   UNK     0       3.644  -0.564   0.000  0.00  0.00           F+0
HETATM   25 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
CONECT    1    2    3   25                                                  
CONECT    2    1                                                            
CONECT    3    1    4   23   24                                             
CONECT    4    3    5   21   22                                             
CONECT    5    4    6   19   20                                             
CONECT    6    5    7   17   18                                             
CONECT    7    6    8   15   16                                             
CONECT    8    7    9   13   14                                             
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13    8                                                            
CONECT   14    8                                                            
CONECT   15    7                                                            
CONECT   16    7                                                            
CONECT   17    6                                                            
CONECT   18    6                                                            
CONECT   19    5                                                            
CONECT   20    5                                                            
CONECT   21    4                                                            
CONECT   22    4                                                            
CONECT   23    3                                                            
CONECT   24    3                                                            
CONECT   25    1                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END
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3D PDB for HMDB0256329 (Perfluorooctanoyl chloride)

COMPND    HMDB0256329
HETATM    1  O1  UNL     1       4.034  -0.370   1.838  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.518   0.163   0.872  1.00  0.00           C  
HETATM    3 CL1  UNL     1       3.164   1.877   0.966  1.00  0.00          CL  
HETATM    4  C2  UNL     1       3.195  -0.613  -0.358  1.00  0.00           C  
HETATM    5  F1  UNL     1       3.559  -1.924  -0.203  1.00  0.00           F  
HETATM    6  F2  UNL     1       3.945  -0.083  -1.390  1.00  0.00           F  
HETATM    7  C3  UNL     1       1.709  -0.461  -0.681  1.00  0.00           C  
HETATM    8  F3  UNL     1       1.413  -1.175  -1.814  1.00  0.00           F  
HETATM    9  F4  UNL     1       1.584   0.895  -1.011  1.00  0.00           F  
HETATM   10  C4  UNL     1       0.875  -0.843   0.510  1.00  0.00           C  
HETATM   11  F5  UNL     1       1.252  -2.193   0.772  1.00  0.00           F  
HETATM   12  F6  UNL     1       1.226  -0.157   1.644  1.00  0.00           F  
HETATM   13  C5  UNL     1      -0.593  -0.813   0.323  1.00  0.00           C  
HETATM   14  F7  UNL     1      -1.193  -1.198   1.540  1.00  0.00           F  
HETATM   15  F8  UNL     1      -1.041  -1.778  -0.576  1.00  0.00           F  
HETATM   16  C6  UNL     1      -1.221   0.474  -0.110  1.00  0.00           C  
HETATM   17  F9  UNL     1      -0.808   0.943  -1.312  1.00  0.00           F  
HETATM   18  F10 UNL     1      -1.090   1.443   0.883  1.00  0.00           F  
HETATM   19  C7  UNL     1      -2.714   0.184  -0.204  1.00  0.00           C  
HETATM   20  F11 UNL     1      -2.892  -0.819  -1.130  1.00  0.00           F  
HETATM   21  F12 UNL     1      -3.123  -0.188   1.060  1.00  0.00           F  
HETATM   22  C8  UNL     1      -3.484   1.398  -0.671  1.00  0.00           C  
HETATM   23  F13 UNL     1      -3.064   1.812  -1.919  1.00  0.00           F  
HETATM   24  F14 UNL     1      -3.448   2.420   0.254  1.00  0.00           F  
HETATM   25  F15 UNL     1      -4.804   1.007  -0.807  1.00  0.00           F  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    6    7
CONECT    7    8    9   10
CONECT   10   11   12   13
CONECT   13   14   15   16
CONECT   16   17   18   19
CONECT   19   20   21   22
CONECT   22   23   24   25
END
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SMILES for HMDB0256329 (Perfluorooctanoyl chloride)

FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(Cl)=O
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INCHI for HMDB0256329 (Perfluorooctanoyl chloride)

InChI=1S/C8ClF15O/c9-1(25)2(10,11)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)24
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC8ClF15O
Average Molecular Weight432.51
Monoisotopic Molecular Weight431.9398148
IUPAC Namepentadecafluorooctanoyl chloride
Traditional Namepentadecafluorooctanoyl chloride
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(Cl)=O
InChI Identifier
InChI=1S/C8ClF15O/c9-1(25)2(10,11)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)24
InChI KeyAQQBRCXWZZAFOK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyl chlorides. These are organic compounds containing the functional group -CO-Cl.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAcyl halides
Sub ClassAcyl chlorides
Direct ParentAcyl chlorides
Alternative Parents
Substituents
  • Acyl chloride
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organofluoride
  • Organochloride
  • Carbonyl group
  • Alkyl halide
  • 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
logP4.25ALOGPS
logP5.65ChemAxon
logS-4.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity45.52 m³·mol⁻¹ChemAxon
Polarizability19.65 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 - Perfluorooctanoyl chloride GC-MS (Non-derivatized) - 70eV, Positivesplash10-03xr-0395100000-f3e1b2be3811f6eeb3102021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Perfluorooctanoyl chloride 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 ID71311
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound78978
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 ]