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Showing metabocard for Perfluoroheptanoic acid (HMDB0256322)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:40:51 UTC
Update Date2021-09-26 23:11:54 UTC
HMDB IDHMDB0256322
Secondary Accession NumbersNone
Metabolite Identification
Common NamePerfluoroheptanoic acid
Descriptionperfluoroheptanoic acid, also known as tridecafluoro-1-heptanoate, belongs to the class of organic compounds known as perfluoroalkyl carboxylic acid and derivatives. These are organic compounds containing an alkyl chain attached to the C-alpha of a carboxylic acid group (or a derivative thereof), where all hydrogens of the alkyl chain are replaced by fluorine atoms. Based on a literature review a small amount of articles have been published on perfluoroheptanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Perfluoroheptanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Perfluoroheptanoic acid 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 HMDB0256322 (Perfluoroheptanoic acid)


  Mrv1572004191603262D          

 22 21  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 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
    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
    0.9355    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
    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
    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
    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
    3.7125    5.0013    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
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 19  7  1  0  0  0  0
 20  7  1  0  0  0  0
 21  1  2  0  0  0  0
 22  1  1  0  0  0  0
M  END
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3D MOL for HMDB0256322 (Perfluoroheptanoic acid)

HMDB0256322
     RDKit          3D
Perfluoroheptanoic acid
 23 22  0  0  0  0  0  0  0  0999 V2000
    2.8867    0.8998   -1.7923 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    0.4191   -0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    1.2393    0.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185   -1.0030   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199   -1.6954   -1.5556 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4262   -1.6342    0.3140 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -1.0243    0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8135   -2.3312    0.6837 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384   -0.3684    1.6357 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282   -0.3719   -0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701    0.9028   -0.6848 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363   -1.0913   -1.5848 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899   -0.5840    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5565   -1.9567    0.3769 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196   -0.0796    1.5675 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812    0.0189   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6937   -0.4212   -1.6716 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5844   -0.5239    0.3347 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6589    1.4845   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052    2.2832   -0.7889 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522    1.8824    1.0534 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655    1.7915   -0.9133 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338    2.1636    0.3381 H   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
  3 23  1  0
M  END
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3D SDF for HMDB0256322 (Perfluoroheptanoic acid)


  Mrv1572004191603262D          

 22 21  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 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
    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
    0.9355    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
    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
    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
    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
    3.7125    5.0013    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
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 19  7  1  0  0  0  0
 20  7  1  0  0  0  0
 21  1  2  0  0  0  0
 22  1  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256322

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22)

> <INCHI_KEY>
ZWBAMYVPMDSJGQ-UHFFFAOYSA-N

> <FORMULA>
C7HF13O2

> <MOLECULAR_WEIGHT>
364.062

> <EXACT_MASS>
363.976895391

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.315708756231547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tridecafluoroheptanoic acid

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.412196495666667

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2892893336864004

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
36.99390000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perfluoroheptanoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0256322 (Perfluoroheptanoic acid)

HMDB0256322
     RDKit          3D
Perfluoroheptanoic acid
 23 22  0  0  0  0  0  0  0  0999 V2000
    2.8867    0.8998   -1.7923 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    0.4191   -0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    1.2393    0.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185   -1.0030   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199   -1.6954   -1.5556 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4262   -1.6342    0.3140 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -1.0243    0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8135   -2.3312    0.6837 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384   -0.3684    1.6357 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282   -0.3719   -0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701    0.9028   -0.6848 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363   -1.0913   -1.5848 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899   -0.5840    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5565   -1.9567    0.3769 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196   -0.0796    1.5675 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812    0.0189   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6937   -0.4212   -1.6716 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5844   -0.5239    0.3347 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6589    1.4845   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052    2.2832   -0.7889 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522    1.8824    1.0534 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655    1.7915   -0.9133 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338    2.1636    0.3381 H   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
  3 23  1  0
M  END
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PDB for HMDB0256322 (Perfluoroheptanoic acid)

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   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.390   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.160   8.002   0.000  0.00  0.00           C+0
HETATM    8  F   UNK     0       0.976   2.104   0.000  0.00  0.00           F+0
HETATM    9  F   UNK     0       3.644   0.564   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0       1.746   3.437   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0       4.414   1.897   0.000  0.00  0.00           F+0
HETATM   12  F   UNK     0       2.516   4.771   0.000  0.00  0.00           F+0
HETATM   13  F   UNK     0       5.184   3.231   0.000  0.00  0.00           F+0
HETATM   14  F   UNK     0       3.286   6.105   0.000  0.00  0.00           F+0
HETATM   15  F   UNK     0       5.954   4.565   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0       4.056   7.438   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0       6.724   5.898   0.000  0.00  0.00           F+0
HETATM   18  F   UNK     0       6.930   9.336   0.000  0.00  0.00           F+0
HETATM   19  F   UNK     0       4.826   8.772   0.000  0.00  0.00           F+0
HETATM   20  F   UNK     0       7.494   7.232   0.000  0.00  0.00           F+0
HETATM   21  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2   21   22                                                  
CONECT    2    1    3    8    9                                             
CONECT    3    2    4   10   11                                             
CONECT    4    3    5   12   13                                             
CONECT    5    4    6   14   15                                             
CONECT    6    5    7   16   17                                             
CONECT    7    6   18   19   20                                             
CONECT    8    2                                                            
CONECT    9    2                                                            
CONECT   10    3                                                            
CONECT   11    3                                                            
CONECT   12    4                                                            
CONECT   13    4                                                            
CONECT   14    5                                                            
CONECT   15    5                                                            
CONECT   16    6                                                            
CONECT   17    6                                                            
CONECT   18    7                                                            
CONECT   19    7                                                            
CONECT   20    7                                                            
CONECT   21    1                                                            
CONECT   22    1                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END
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3D PDB for HMDB0256322 (Perfluoroheptanoic acid)

COMPND    HMDB0256322
HETATM    1  O1  UNL     1       2.887   0.900  -1.792  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.782   0.419  -0.636  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.012   1.239   0.443  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.419  -1.003  -0.386  1.00  0.00           C  
HETATM    5  F1  UNL     1       2.220  -1.695  -1.556  1.00  0.00           F  
HETATM    6  F2  UNL     1       3.426  -1.634   0.314  1.00  0.00           F  
HETATM    7  C3  UNL     1       1.142  -1.024   0.457  1.00  0.00           C  
HETATM    8  F3  UNL     1       0.814  -2.331   0.684  1.00  0.00           F  
HETATM    9  F4  UNL     1       1.338  -0.368   1.636  1.00  0.00           F  
HETATM   10  C4  UNL     1       0.028  -0.372  -0.380  1.00  0.00           C  
HETATM   11  F5  UNL     1       0.370   0.903  -0.685  1.00  0.00           F  
HETATM   12  F6  UNL     1       0.036  -1.091  -1.585  1.00  0.00           F  
HETATM   13  C5  UNL     1      -1.290  -0.584   0.261  1.00  0.00           C  
HETATM   14  F7  UNL     1      -1.556  -1.957   0.377  1.00  0.00           F  
HETATM   15  F8  UNL     1      -1.220  -0.080   1.567  1.00  0.00           F  
HETATM   16  C6  UNL     1      -2.481   0.019  -0.375  1.00  0.00           C  
HETATM   17  F9  UNL     1      -2.694  -0.421  -1.672  1.00  0.00           F  
HETATM   18  F10 UNL     1      -3.584  -0.524   0.335  1.00  0.00           F  
HETATM   19  C7  UNL     1      -2.659   1.485  -0.269  1.00  0.00           C  
HETATM   20  F11 UNL     1      -1.705   2.283  -0.789  1.00  0.00           F  
HETATM   21  F12 UNL     1      -2.852   1.882   1.053  1.00  0.00           F  
HETATM   22  F13 UNL     1      -3.866   1.791  -0.913  1.00  0.00           F  
HETATM   23  H1  UNL     1       3.434   2.164   0.338  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   23
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
END
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SMILES for HMDB0256322 (Perfluoroheptanoic acid)

OC(=O)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 HMDB0256322 (Perfluoroheptanoic acid)

InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Perfluoro-N-heptanoic acidChEBI
Tridecafluoro-1-heptanoic acidChEBI
Perfluoro-N-heptanoateGenerator
Tridecafluoro-1-heptanoateGenerator
PerfluoroheptanoateGenerator
2,2,3,3,4,4,5,5,6,6,7,7,7-TridecafluoroheptanoateGenerator
perfluoro-N-Heptanoic acid sodium saltMeSH
C7-PFAMeSH
perfluoro-N-Heptanoic acid ammonium saltMeSH
Chemical FormulaC7HF13O2
Average Molecular Weight364.062
Monoisotopic Molecular Weight363.976895391
IUPAC Nametridecafluoroheptanoic acid
Traditional Nameperfluoroheptanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI Identifier
InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22)
InChI KeyZWBAMYVPMDSJGQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as perfluoroalkyl carboxylic acid and derivatives. These are organic compounds containing an alkyl chain attached to the C-alpha of a carboxylic acid group (or a derivative thereof), where all hydrogens of the alkyl chain are replaced by fluorine atoms.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAlkyl halides
Sub ClassAlkyl fluorides
Direct ParentPerfluoroalkyl carboxylic acid and derivatives
Alternative Parents
Substituents
  • Perfluoroalkyl carboxylic acid or derivatives
  • Medium-chain fatty acid
  • Halogenated fatty acid
  • Fatty acyl
  • Fatty acid
  • Alpha-halocarboxylic acid
  • Alpha-halocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Organofluoride
  • Organooxygen compound
  • 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
logP3.93ALOGPS
logP4.41ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)-2.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity36.99 m³·mol⁻¹ChemAxon
Polarizability16.32 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+165.00930932474
DeepCCS[M-H]-162.65130932474
DeepCCS[M-2H]-196.79830932474
DeepCCS[M+Na]+171.84930932474
AllCCS[M+H]+166.332859911
AllCCS[M+H-H2O]+163.532859911
AllCCS[M+NH4]+169.032859911
AllCCS[M+Na]+169.732859911
AllCCS[M-H]-145.832859911
AllCCS[M+Na-2H]-145.232859911
AllCCS[M+HCOO]-144.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Perfluoroheptanoic acidOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F1092.2Standard polar33892256
Perfluoroheptanoic acidOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F921.7Standard non polar33892256
Perfluoroheptanoic acidOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F1168.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Perfluoroheptanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kf-1793000000-39fb7c44f0a4e5e219ab2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Perfluoroheptanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Perfluoroheptanoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Perfluoroheptanoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Perfluoroheptanoic acid 15V, Negative-QTOFsplash10-014i-0009000000-2e012c89533a608fc8962021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Perfluoroheptanoic acid 30V, Negative-QTOFsplash10-014i-0900000000-8c426f00acc5ae2b92162021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Perfluoroheptanoic acid 30V, Negative-QTOFsplash10-014i-0902000000-25e40b11a53e5bcc35372021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Perfluoroheptanoic acid 10V, Negative-QTOFsplash10-014i-0009000000-4423296bbf7afd6eb49e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Perfluoroheptanoic acid 20V, Negative-QTOFsplash10-014i-0901000000-13899879b74268a928df2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Perfluoroheptanoic acid 10V, Negative-QTOFsplash10-014i-0109000000-259e76e3424303f7533a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Perfluoroheptanoic acid 30V, Negative-QTOFsplash10-014i-0900000000-48a53bec60f925ff65322021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Perfluoroheptanoic acid 40V, Negative-QTOFsplash10-014i-0900000000-44b181947894819c0bb02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Perfluoroheptanoic acid 30V, Negative-QTOFsplash10-014i-0900000000-a55b65b8490ff95ffbea2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Perfluoroheptanoic acid 20V, Negative-QTOFsplash10-014i-0902000000-98ee677baa0105a53d822021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Perfluoroheptanoic acid 15V, Negative-QTOFsplash10-014i-0009000000-616a9a6379fa140dafef2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Perfluoroheptanoic acid 60V, Negative-QTOFsplash10-014i-0009000000-ee25dfe72e09008132232021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Perfluoroheptanoic acid 35V, Negative-QTOFsplash10-014i-0009000000-8ec3da468374f699da402021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Perfluoroheptanoic acid 45V, Negative-QTOFsplash10-014i-0900000000-176c3133691966819f752021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perfluoroheptanoic acid 10V, Positive-QTOFsplash10-03di-0009000000-064149eb90ad9dd88a152016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perfluoroheptanoic acid 20V, Positive-QTOFsplash10-03di-0009000000-4f416be15338ce8bd9a82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perfluoroheptanoic acid 40V, Positive-QTOFsplash10-0udl-9806000000-12a8e301bd0bd47b557e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perfluoroheptanoic acid 10V, Negative-QTOFsplash10-03xr-0009000000-c5b8a2a54b30f235b5622016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perfluoroheptanoic acid 20V, Negative-QTOFsplash10-03di-0009000000-6c632236580b4bf3007f2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perfluoroheptanoic acid 40V, Negative-QTOFsplash10-014i-0069000000-d298b5f863312052a5782016-08-04Wishart 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 ID61135
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID35547
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 ]