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Showing metabocard for Perfluoroheptane (HMDB0256320)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:40:43 UTC
Update Date2021-09-26 23:11:53 UTC
HMDB IDHMDB0256320
Secondary Accession NumbersNone
Metabolite Identification
Common NamePerfluoroheptane
Descriptionperfluoroheptane 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 perfluoroheptane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Perfluoroheptane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Perfluoroheptane 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 HMDB0256320 (Perfluoroheptane)


  Mrv1572004191603222D          

 23 22  0  0  0  0            999 V2000
    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   -1.6500    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   -0.8250    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    0.0000    0.0000 C   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   -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   -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   -4.1250    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   -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   -5.7750    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
    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  1  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  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
M  END
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3D MOL for HMDB0256320 (Perfluoroheptane)

HMDB0256320
     RDKit          3D
Perfluoroheptane
 23 22  0  0  0  0  0  0  0  0999 V2000
   -4.6354    0.1356    0.8776 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5192    0.5866    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7356    0.3410   -1.1578 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3807    1.9265    0.4617 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3479   -0.2263    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2313   -0.0224    2.0406 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872   -1.5439    0.3579 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0509    0.2100   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101    1.5418    0.2453 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030    0.1028   -1.3608 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -0.7360    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532   -0.6835    1.8236 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5436   -2.0238    0.2235 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3169   -0.7059   -0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0704   -1.7123    0.4425 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2872   -1.1248   -1.5319 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1246    0.5379   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755    1.6791   -0.5297 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155    0.7792    1.3087 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019    0.3124   -0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3708    0.0200   -2.0186 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0379   -0.7909   -0.0372 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3010    1.3972   -0.4453 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
M  END
Download

3D SDF for HMDB0256320 (Perfluoroheptane)


  Mrv1572004191603222D          

 23 22  0  0  0  0            999 V2000
    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   -1.6500    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   -0.8250    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    0.0000    0.0000 C   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   -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   -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   -4.1250    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   -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   -5.7750    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
    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  1  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  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
M  END
> <DATABASE_ID>
HMDB0256320

> <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)F

> <INCHI_IDENTIFIER>
InChI=1S/C7F16/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)23

> <INCHI_KEY>
LGUZHRODIJCVOC-UHFFFAOYSA-N

> <FORMULA>
C7F16

> <MOLECULAR_WEIGHT>
388.051

> <EXACT_MASS>
387.974450608

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.52809089096053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexadecafluoroheptane

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
5.584930989

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
36.20920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perfluoroheptane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0256320 (Perfluoroheptane)

HMDB0256320
     RDKit          3D
Perfluoroheptane
 23 22  0  0  0  0  0  0  0  0999 V2000
   -4.6354    0.1356    0.8776 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5192    0.5866    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7356    0.3410   -1.1578 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3807    1.9265    0.4617 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3479   -0.2263    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2313   -0.0224    2.0406 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872   -1.5439    0.3579 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0509    0.2100   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101    1.5418    0.2453 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030    0.1028   -1.3608 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -0.7360    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532   -0.6835    1.8236 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5436   -2.0238    0.2235 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3169   -0.7059   -0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0704   -1.7123    0.4425 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2872   -1.1248   -1.5319 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1246    0.5379   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755    1.6791   -0.5297 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155    0.7792    1.3087 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019    0.3124   -0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3708    0.0200   -2.0186 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0379   -0.7909   -0.0372 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3010    1.3972   -0.4453 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
M  END
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PDB for HMDB0256320 (Perfluoroheptane)

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  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540  -6.160   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  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  F   UNK     0       3.080  -4.620   0.000  0.00  0.00           F+0
HETATM    9  F   UNK     0       0.000  -4.620   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0       3.080  -6.160   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0       0.000  -6.160   0.000  0.00  0.00           F+0
HETATM   12  F   UNK     0       3.080  -3.080   0.000  0.00  0.00           F+0
HETATM   13  F   UNK     0       0.000  -3.080   0.000  0.00  0.00           F+0
HETATM   14  F   UNK     0       3.080  -7.700   0.000  0.00  0.00           F+0
HETATM   15  F   UNK     0       0.000  -7.700   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0       3.080  -1.540   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0       0.000  -1.540   0.000  0.00  0.00           F+0
HETATM   18  F   UNK     0       1.540 -10.780   0.000  0.00  0.00           F+0
HETATM   19  F   UNK     0       3.080  -9.240   0.000  0.00  0.00           F+0
HETATM   20  F   UNK     0       0.000  -9.240   0.000  0.00  0.00           F+0
HETATM   21  F   UNK     0       1.540   1.540   0.000  0.00  0.00           F+0
HETATM   22  F   UNK     0       3.080  -0.000   0.000  0.00  0.00           F+0
HETATM   23  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
CONECT    1    2    3    8    9                                             
CONECT    2    1    4   10   11                                             
CONECT    3    1    5   12   13                                             
CONECT    4    2    6   14   15                                             
CONECT    5    3    7   16   17                                             
CONECT    6    4   18   19   20                                             
CONECT    7    5   21   22   23                                             
CONECT    8    1                                                            
CONECT    9    1                                                            
CONECT   10    2                                                            
CONECT   11    2                                                            
CONECT   12    3                                                            
CONECT   13    3                                                            
CONECT   14    4                                                            
CONECT   15    4                                                            
CONECT   16    5                                                            
CONECT   17    5                                                            
CONECT   18    6                                                            
CONECT   19    6                                                            
CONECT   20    6                                                            
CONECT   21    7                                                            
CONECT   22    7                                                            
CONECT   23    7                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END
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3D PDB for HMDB0256320 (Perfluoroheptane)

COMPND    HMDB0256320
HETATM    1  F1  UNL     1      -4.635   0.136   0.878  1.00  0.00           F  
HETATM    2  C1  UNL     1      -3.519   0.587   0.200  1.00  0.00           C  
HETATM    3  F2  UNL     1      -3.736   0.341  -1.158  1.00  0.00           F  
HETATM    4  F3  UNL     1      -3.381   1.926   0.462  1.00  0.00           F  
HETATM    5  C2  UNL     1      -2.348  -0.226   0.701  1.00  0.00           C  
HETATM    6  F4  UNL     1      -2.231  -0.022   2.041  1.00  0.00           F  
HETATM    7  F5  UNL     1      -2.587  -1.544   0.358  1.00  0.00           F  
HETATM    8  C3  UNL     1      -1.051   0.210  -0.007  1.00  0.00           C  
HETATM    9  F6  UNL     1      -0.810   1.542   0.245  1.00  0.00           F  
HETATM   10  F7  UNL     1      -1.303   0.103  -1.361  1.00  0.00           F  
HETATM   11  C4  UNL     1      -0.010  -0.736   0.445  1.00  0.00           C  
HETATM   12  F8  UNL     1       0.153  -0.683   1.824  1.00  0.00           F  
HETATM   13  F9  UNL     1      -0.544  -2.024   0.224  1.00  0.00           F  
HETATM   14  C5  UNL     1       1.317  -0.706  -0.198  1.00  0.00           C  
HETATM   15  F10 UNL     1       2.070  -1.712   0.443  1.00  0.00           F  
HETATM   16  F11 UNL     1       1.287  -1.125  -1.532  1.00  0.00           F  
HETATM   17  C6  UNL     1       2.125   0.538  -0.042  1.00  0.00           C  
HETATM   18  F12 UNL     1       1.575   1.679  -0.530  1.00  0.00           F  
HETATM   19  F13 UNL     1       2.415   0.779   1.309  1.00  0.00           F  
HETATM   20  C7  UNL     1       3.502   0.312  -0.685  1.00  0.00           C  
HETATM   21  F14 UNL     1       3.371   0.020  -2.019  1.00  0.00           F  
HETATM   22  F15 UNL     1       4.038  -0.791  -0.037  1.00  0.00           F  
HETATM   23  F16 UNL     1       4.301   1.397  -0.445  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
END
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SMILES for HMDB0256320 (Perfluoroheptane)

FC(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 HMDB0256320 (Perfluoroheptane)

InChI=1S/C7F16/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)23
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-HexadecafluoroheptaneChEBI
Perfluoro-N-heptaneChEBI
HexadecafluoroheptaneMeSH
PerfluoroheptaneMeSH
Chemical FormulaC7F16
Average Molecular Weight388.051
Monoisotopic Molecular Weight387.974450608
IUPAC Namehexadecafluoroheptane
Traditional Nameperfluoroheptane
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)F
InChI Identifier
InChI=1S/C7F16/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)23
InChI KeyLGUZHRODIJCVOC-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
Not AvailableNot 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
logP4.52ALOGPS
logP5.58ChemAxon
logS-4.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity36.21 m³·mol⁻¹ChemAxon
Polarizability15.53 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]+167.19330932474
DeepCCS[M-H]-164.83530932474
DeepCCS[M-2H]-199.05230932474
DeepCCS[M+Na]+174.05330932474
AllCCS[M+H]+167.632859911
AllCCS[M+H-H2O]+164.832859911
AllCCS[M+NH4]+170.132859911
AllCCS[M+Na]+170.932859911
AllCCS[M-H]-140.732859911
AllCCS[M+Na-2H]-139.732859911
AllCCS[M+HCOO]-138.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PerfluoroheptaneFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F567.8Standard polar33892256
PerfluoroheptaneFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F625.2Standard non polar33892256
PerfluoroheptaneFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F454.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Perfluoroheptane GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-0292000000-c90aacf2d87ef8fbb8f42021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Perfluoroheptane 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 - Perfluoroheptane 10V, Positive-QTOFsplash10-000i-0009000000-7feffa51eef2407914022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perfluoroheptane 20V, Positive-QTOFsplash10-000i-0009000000-7feffa51eef2407914022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perfluoroheptane 40V, Positive-QTOFsplash10-000i-0009000000-7feffa51eef2407914022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perfluoroheptane 10V, Negative-QTOFsplash10-000i-0009000000-3145d4fc6f4cecbbb6312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perfluoroheptane 20V, Negative-QTOFsplash10-000i-0009000000-3145d4fc6f4cecbbb6312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perfluoroheptane 40V, Negative-QTOFsplash10-000i-0009000000-3145d4fc6f4cecbbb6312016-08-03Wishart 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 ID9179
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPerfluoroheptane
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID38847
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1734691
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 ]