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Showing metabocard for Perfluorobutanesulfonic acid (HMDB0246220)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:15:21 UTC
Update Date2021-09-26 22:55:08 UTC
HMDB IDHMDB0246220
Secondary Accession NumbersNone
Metabolite Identification
Common NamePerfluorobutanesulfonic acid
DescriptionPerfluorobutanesulfonic acid, also known as 1-perfluorobutanesulphonate or FC-98, belongs to the class of organic compounds known as perfluoroalkyl sulfonic acid and derivatives. These are organic compounds containing an alkyl chain attached to the sulfur of a sulfonic acid group (or a derivative thereof), where all hydrogens of the alkyl chain are replaced by fluorine atoms. Based on a literature review a significant number of articles have been published on Perfluorobutanesulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Perfluorobutanesulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Perfluorobutanesulfonic 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 HMDB0246220 (Perfluorobutanesulfonic acid)


  Mrv1652306031607082D          

 17 16  0  0  0  0            999 V2000
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    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
   -0.8250    3.3000    0.0000 F   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
   -0.8250    0.8250    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
   -0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   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  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  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
 17  4  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  2  0  0  0  0
M  END
Download

3D MOL for HMDB0246220 (Perfluorobutanesulfonic acid)

HMDB0246220
     RDKit          3D
Perfluorobutanesulfonic acid
 18 17  0  0  0  0  0  0  0  0999 V2000
    3.6168   -0.6600   -0.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430   -0.1144    0.1029 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.5086   -0.6733    1.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    1.5566    0.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011   -0.6029   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8316   -1.9549   -0.8033 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275   -0.0127   -1.9290 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -0.0190    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264   -0.5204    1.4378 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237    1.3615    0.1590 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5715   -0.3107   -0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013    0.1659   -1.6347 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7506   -1.6804   -0.4052 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5800    0.2413    0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4050    1.6150    0.7664 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779    0.0345    0.2043 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353   -0.3308    1.8560 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    1.9048   -0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  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
  4 18  1  0
M  END
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3D SDF for HMDB0246220 (Perfluorobutanesulfonic acid)


  Mrv1652306031607082D          

 17 16  0  0  0  0            999 V2000
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    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
   -0.8250    3.3000    0.0000 F   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
   -0.8250    0.8250    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
   -0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   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  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  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
 17  4  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246220

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16)

> <INCHI_KEY>
JGTNAGYHADQMCM-UHFFFAOYSA-N

> <FORMULA>
C4HF9O3S

> <MOLECULAR_WEIGHT>
300.09

> <EXACT_MASS>
299.950268533

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.084037214520482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nonafluorobutane-1-sulfonic acid

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.6272570416666667

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.3142911094542837

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
32.306900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perfluorobutanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246220 (Perfluorobutanesulfonic acid)

HMDB0246220
     RDKit          3D
Perfluorobutanesulfonic acid
 18 17  0  0  0  0  0  0  0  0999 V2000
    3.6168   -0.6600   -0.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430   -0.1144    0.1029 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.5086   -0.6733    1.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    1.5566    0.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011   -0.6029   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8316   -1.9549   -0.8033 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275   -0.0127   -1.9290 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -0.0190    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264   -0.5204    1.4378 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237    1.3615    0.1590 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5715   -0.3107   -0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013    0.1659   -1.6347 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7506   -1.6804   -0.4052 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5800    0.2413    0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4050    1.6150    0.7664 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779    0.0345    0.2043 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353   -0.3308    1.8560 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    1.9048   -0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  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
  4 18  1  0
M  END
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PDB for HMDB0246220 (Perfluorobutanesulfonic acid)

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  F   UNK     0      -1.540   4.620   0.000  0.00  0.00           F+0
HETATM    6  F   UNK     0       1.540   4.620   0.000  0.00  0.00           F+0
HETATM    7  F   UNK     0      -1.540   3.080   0.000  0.00  0.00           F+0
HETATM    8  F   UNK     0       1.540   3.080   0.000  0.00  0.00           F+0
HETATM    9  F   UNK     0      -0.000   7.700   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0      -1.540   6.160   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0       1.540   6.160   0.000  0.00  0.00           F+0
HETATM   12  F   UNK     0      -1.540   1.540   0.000  0.00  0.00           F+0
HETATM   13  F   UNK     0       1.540   1.540   0.000  0.00  0.00           F+0
HETATM   14  O   UNK     0      -0.000  -1.540   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    2    3    5    6                                             
CONECT    2    1    4    7    8                                             
CONECT    3    1    9   10   11                                             
CONECT    4    2   12   13   17                                             
CONECT    5    1                                                            
CONECT    6    1                                                            
CONECT    7    2                                                            
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10    3                                                            
CONECT   11    3                                                            
CONECT   12    4                                                            
CONECT   13    4                                                            
CONECT   14   17                                                            
CONECT   15   17                                                            
CONECT   16   17                                                            
CONECT   17    4   14   15   16                                             
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END
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3D PDB for HMDB0246220 (Perfluorobutanesulfonic acid)

COMPND    HMDB0246220
HETATM    1  O1  UNL     1       3.617  -0.660  -0.661  1.00  0.00           O  
HETATM    2  S1  UNL     1       2.443  -0.114   0.103  1.00  0.00           S  
HETATM    3  O2  UNL     1       2.509  -0.673   1.496  1.00  0.00           O  
HETATM    4  O3  UNL     1       2.509   1.557   0.239  1.00  0.00           O  
HETATM    5  C1  UNL     1       0.901  -0.603  -0.685  1.00  0.00           C  
HETATM    6  F1  UNL     1       0.832  -1.955  -0.803  1.00  0.00           F  
HETATM    7  F2  UNL     1       0.827  -0.013  -1.929  1.00  0.00           F  
HETATM    8  C2  UNL     1      -0.206  -0.019   0.154  1.00  0.00           C  
HETATM    9  F3  UNL     1      -0.126  -0.520   1.438  1.00  0.00           F  
HETATM   10  F4  UNL     1      -0.024   1.362   0.159  1.00  0.00           F  
HETATM   11  C3  UNL     1      -1.572  -0.311  -0.383  1.00  0.00           C  
HETATM   12  F5  UNL     1      -1.801   0.166  -1.635  1.00  0.00           F  
HETATM   13  F6  UNL     1      -1.751  -1.680  -0.405  1.00  0.00           F  
HETATM   14  C4  UNL     1      -2.580   0.241   0.617  1.00  0.00           C  
HETATM   15  F7  UNL     1      -2.405   1.615   0.766  1.00  0.00           F  
HETATM   16  F8  UNL     1      -3.878   0.034   0.204  1.00  0.00           F  
HETATM   17  F9  UNL     1      -2.335  -0.331   1.856  1.00  0.00           F  
HETATM   18  H1  UNL     1       3.040   1.905  -0.531  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   18
CONECT    5    6    7    8
CONECT    8    9   10   11
CONECT   11   12   13   14
CONECT   14   15   16   17
END
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SMILES for HMDB0246220 (Perfluorobutanesulfonic acid)

OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
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INCHI for HMDB0246220 (Perfluorobutanesulfonic acid)

InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,1,2,2,3,3,4,4,4-Nonafluoro-1-butanesulfonic acidChEBI
1-Perfluorobutanesulfonic acidChEBI
FC-98ChEBI
Nonafluoro-1-butanesulfonic acidChEBI
Nonafluorobutanesulfonic acidChEBI
Perfluorobutane-1-sulfonic acidChEBI
PFBSChEBI
1,1,2,2,3,3,4,4,4-Nonafluoro-1-butanesulfonateGenerator
1,1,2,2,3,3,4,4,4-Nonafluoro-1-butanesulphonateGenerator
1,1,2,2,3,3,4,4,4-Nonafluoro-1-butanesulphonic acidGenerator
1-PerfluorobutanesulfonateGenerator
1-PerfluorobutanesulphonateGenerator
1-Perfluorobutanesulphonic acidGenerator
Nonafluoro-1-butanesulfonateGenerator
Nonafluoro-1-butanesulphonateGenerator
Nonafluoro-1-butanesulphonic acidGenerator
NonafluorobutanesulfonateGenerator
NonafluorobutanesulphonateGenerator
Nonafluorobutanesulphonic acidGenerator
Perfluorobutane-1-sulfonateGenerator
Perfluorobutane-1-sulphonateGenerator
Perfluorobutane-1-sulphonic acidGenerator
PerfluorobutanesulfonateGenerator
PerfluorobutanesulphonateGenerator
Perfluorobutanesulphonic acidGenerator
Potassium perfluorobutanesulfonateHMDB
Nonafluorobutane-1-sulfonateHMDB
Nonafluorobutane-1-sulphonateHMDB
Nonafluorobutane-1-sulphonic acidHMDB
Perfluorobutanesulfonic acidMeSH
Chemical FormulaC4HF9O3S
Average Molecular Weight300.09
Monoisotopic Molecular Weight299.950268533
IUPAC Namenonafluorobutane-1-sulfonic acid
Traditional Nameperfluorobutanesulfonic acid
CAS Registry NumberNot Available
SMILES
OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI Identifier
InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16)
InChI KeyJGTNAGYHADQMCM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as perfluoroalkyl sulfonic acid and derivatives. These are organic compounds containing an alkyl chain attached to the sulfur of a sulfonic 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 sulfonic acid and derivatives
Alternative Parents
Substituents
  • Perfluoroalkyl sulfonic acid or derivatives
  • Alkanesulfonic acid
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organofluoride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP2.86ALOGPS
logP2.63ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)-3.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity32.31 m³·mol⁻¹ChemAxon
Polarizability14.08 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+152.7830932474
DeepCCS[M-H]-150.38530932474
DeepCCS[M-2H]-184.37330932474
DeepCCS[M+Na]+159.15430932474
AllCCS[M+H]+155.632859911
AllCCS[M+H-H2O]+152.432859911
AllCCS[M+NH4]+158.532859911
AllCCS[M+Na]+159.432859911
AllCCS[M-H]-135.332859911
AllCCS[M+Na-2H]-135.432859911
AllCCS[M+HCOO]-135.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Perfluorobutanesulfonic acidOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F1289.9Standard polar33892256
Perfluorobutanesulfonic acidOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F873.7Standard non polar33892256
Perfluorobutanesulfonic acidOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F1180.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Perfluorobutanesulfonic acid,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F959.9Semi standard non polar33892256
Perfluorobutanesulfonic acid,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F1078.8Standard non polar33892256
Perfluorobutanesulfonic acid,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F1080.8Standard polar33892256
Perfluorobutanesulfonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F1142.5Semi standard non polar33892256
Perfluorobutanesulfonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F1381.0Standard non polar33892256
Perfluorobutanesulfonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F1174.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Perfluorobutanesulfonic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0159-6890000000-032f0f082bf334b2be8f2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Perfluorobutanesulfonic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Perfluorobutanesulfonic acid 15V, Negative-QTOFsplash10-0002-0090000000-224288856ac50f0bd1722021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Perfluorobutanesulfonic acid 30V, Negative-QTOFsplash10-0002-0090000000-07762357602e401a58f32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Perfluorobutanesulfonic acid 60V, Negative-QTOFsplash10-004i-9000000000-5443b60ee313d9521ede2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Perfluorobutanesulfonic acid 45V, Negative-QTOFsplash10-0002-6090000000-7823909146e761a423d52021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Perfluorobutanesulfonic acid 75V, Negative-QTOFsplash10-004i-9000000000-4caf58d81cb775e6a5d62021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Perfluorobutanesulfonic acid 90V, Negative-QTOFsplash10-004i-9000000000-bb450013e38ec8058ad42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Perfluorobutanesulfonic acid 40V, Negative-QTOFsplash10-0002-0090000000-7278ebd7a012899256f12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Perfluorobutanesulfonic acid 30V, Negative-QTOFsplash10-0002-0090000000-12050615d35d2f2289802021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Perfluorobutanesulfonic acid 10V, Negative-QTOFsplash10-0002-0090000000-4d5c87e535f9b40457082021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Perfluorobutanesulfonic acid 20V, Negative-QTOFsplash10-0002-0090000000-5a95b3965bc21213f9642021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perfluorobutanesulfonic acid 10V, Positive-QTOFsplash10-0f89-0295000000-d61d1170cd137d3c51a32019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perfluorobutanesulfonic acid 20V, Positive-QTOFsplash10-0fsi-0093000000-2efbb1d67cead20b431f2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perfluorobutanesulfonic acid 40V, Positive-QTOFsplash10-0uxr-1900000000-fa986c99753d6416bff02019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perfluorobutanesulfonic acid 10V, Negative-QTOFsplash10-0002-1190000000-7eb172ba782ece5114a72019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perfluorobutanesulfonic acid 20V, Negative-QTOFsplash10-00kb-7090000000-8a80f032545bbec16ae62019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perfluorobutanesulfonic acid 40V, Negative-QTOFsplash10-014i-1910000000-fbb7104e5ba6f5e309952019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perfluorobutanesulfonic acid 10V, Positive-QTOFsplash10-0udi-0009000000-6c89eb75b670a217f1c12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perfluorobutanesulfonic acid 20V, Positive-QTOFsplash10-0udi-0009000000-6c89eb75b670a217f1c12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perfluorobutanesulfonic acid 40V, Positive-QTOFsplash10-0f89-8960000000-1b7d942b8d322fd9f4e82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perfluorobutanesulfonic acid 10V, Negative-QTOFsplash10-0002-0090000000-809583b4e7af6c47a6cc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perfluorobutanesulfonic acid 20V, Negative-QTOFsplash10-0002-0090000000-809583b4e7af6c47a6cc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perfluorobutanesulfonic acid 40V, Negative-QTOFsplash10-0002-0090000000-809583b4e7af6c47a6cc2021-10-12Wishart 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 ID61132
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPerfluorobutanesulfonic_acid
METLIN IDNot Available
PubChem Compound67815
PDB IDNot Available
ChEBI ID132446
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 ]