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Showing metabocard for Heptafluorobutyric anhydride (HMDB0253103)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:17:52 UTC
Update Date2021-09-26 23:06:07 UTC
HMDB IDHMDB0253103
Secondary Accession NumbersNone
Metabolite Identification
Common NameHeptafluorobutyric anhydride
DescriptionHeptafluorobutyric anhydride, also known as HFBA, 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 significant number of articles have been published on Heptafluorobutyric anhydride. This compound has been identified in human blood as reported by (PMID: 31557052 ). Heptafluorobutyric anhydride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Heptafluorobutyric anhydride 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 HMDB0253103 (Heptafluorobutyric anhydride)

  Mrv1652309112113182D          

 25 24  0  0  0  0            999 V2000
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -4.0145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -2.5855    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -3.6020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -2.1730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -3.1895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.7605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   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
    1.5395   -1.2375    0.0000 O   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
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
Download

3D MOL for HMDB0253103 (Heptafluorobutyric anhydride)

HMDB0253103
     RDKit          3D
Heptafluorobutyric anhydride
 25 24  0  0  0  0  0  0  0  0999 V2000
    0.9383   -0.9655   -1.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114   -0.3946   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -0.5003    0.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3705   -1.1933   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480   -1.7286   -1.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6548   -1.3304    0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5372   -2.0730   -0.0974 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407   -2.0139    1.8440 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850    0.0278    0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4248    0.7853    1.6973 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4320   -0.1722    1.6655 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348    0.6863   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4911    0.8599   -1.1365 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1683    1.9352   -0.1275 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5062   -0.1372   -1.0470 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823    0.3483    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428   -0.2587    1.4378 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323    1.6417    0.4969 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1872    0.2657   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340   -1.0495   -1.0134 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7014    0.7922   -1.9606 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4354    0.9877   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3690    0.8370   -1.3486 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227    2.3129   -0.0575 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9224    0.3372    0.7957 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  2 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 HMDB0253103 (Heptafluorobutyric anhydride)

  Mrv1652309112113182D          

 25 24  0  0  0  0            999 V2000
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -4.0145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -2.5855    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -3.6020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -2.1730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -3.1895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.7605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   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
    1.5395   -1.2375    0.0000 O   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
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253103

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8F14O3/c9-3(10,5(13,14)7(17,18)19)1(23)25-2(24)4(11,12)6(15,16)8(20,21)22

> <INCHI_KEY>
UFFSXJKVKBQEHC-UHFFFAOYSA-N

> <FORMULA>
C8F14O3

> <MOLECULAR_WEIGHT>
410.063

> <EXACT_MASS>
409.962388142

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.535952703298687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2,3,3,4,4,4-heptafluorobutanoyl 2,2,3,3,4,4,4-heptafluorobutanoate

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
4.754708715666666

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.931371961119094

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
42.77440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptafluorobutyric anhydride

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0253103 (Heptafluorobutyric anhydride)

HMDB0253103
     RDKit          3D
Heptafluorobutyric anhydride
 25 24  0  0  0  0  0  0  0  0999 V2000
    0.9383   -0.9655   -1.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114   -0.3946   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -0.5003    0.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3705   -1.1933   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480   -1.7286   -1.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6548   -1.3304    0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5372   -2.0730   -0.0974 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407   -2.0139    1.8440 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850    0.0278    0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4248    0.7853    1.6973 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4320   -0.1722    1.6655 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348    0.6863   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4911    0.8599   -1.1365 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1683    1.9352   -0.1275 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5062   -0.1372   -1.0470 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823    0.3483    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428   -0.2587    1.4378 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323    1.6417    0.4969 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1872    0.2657   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340   -1.0495   -1.0134 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7014    0.7922   -1.9606 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4354    0.9877   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3690    0.8370   -1.3486 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227    2.3129   -0.0575 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9224    0.3372    0.7957 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  2 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 HMDB0253103 (Heptafluorobutyric anhydride)

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       0.206  -3.850   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.540  -4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.127  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.461  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.795  -6.160   0.000  0.00  0.00           C+0
HETATM    6  F   UNK     0      -5.128  -6.930   0.000  0.00  0.00           F+0
HETATM    7  F   UNK     0      -3.025  -7.494   0.000  0.00  0.00           F+0
HETATM    8  F   UNK     0      -4.565  -4.826   0.000  0.00  0.00           F+0
HETATM    9  F   UNK     0      -1.691  -6.724   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0      -3.231  -4.056   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0      -0.357  -5.954   0.000  0.00  0.00           F+0
HETATM   12  F   UNK     0      -1.897  -3.286   0.000  0.00  0.00           F+0
HETATM   13  O   UNK     0       0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.874  -2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.540   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.540   3.080   0.000  0.00  0.00           C+0
HETATM   19  F   UNK     0       1.540   4.620   0.000  0.00  0.00           F+0
HETATM   20  F   UNK     0       3.080   3.080   0.000  0.00  0.00           F+0
HETATM   21  F   UNK     0       0.000   3.080   0.000  0.00  0.00           F+0
HETATM   22  F   UNK     0       3.080   1.540   0.000  0.00  0.00           F+0
HETATM   23  F   UNK     0       0.000   1.540   0.000  0.00  0.00           F+0
HETATM   24  F   UNK     0       3.080  -0.000   0.000  0.00  0.00           F+0
HETATM   25  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
CONECT    1    2    3   13                                                  
CONECT    2    1                                                            
CONECT    3    1    4   11   12                                             
CONECT    4    3    5    9   10                                             
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9    4                                                            
CONECT   10    4                                                            
CONECT   11    3                                                            
CONECT   12    3                                                            
CONECT   13    1   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   24   25                                             
CONECT   17   16   18   22   23                                             
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   17                                                            
CONECT   23   17                                                            
CONECT   24   16                                                            
CONECT   25   16                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END
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3D PDB for HMDB0253103 (Heptafluorobutyric anhydride)

COMPND    HMDB0253103
HETATM    1  O1  UNL     1       0.938  -0.966  -1.403  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.911  -0.395  -0.282  1.00  0.00           C  
HETATM    3  O2  UNL     1      -0.286  -0.500   0.434  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.371  -1.193  -0.068  1.00  0.00           C  
HETATM    5  O3  UNL     1      -1.248  -1.729  -1.193  1.00  0.00           O  
HETATM    6  C3  UNL     1      -2.655  -1.330   0.655  1.00  0.00           C  
HETATM    7  F1  UNL     1      -3.537  -2.073  -0.097  1.00  0.00           F  
HETATM    8  F2  UNL     1      -2.441  -2.014   1.844  1.00  0.00           F  
HETATM    9  C4  UNL     1      -3.285   0.028   0.927  1.00  0.00           C  
HETATM   10  F3  UNL     1      -2.425   0.785   1.697  1.00  0.00           F  
HETATM   11  F4  UNL     1      -4.432  -0.172   1.666  1.00  0.00           F  
HETATM   12  C5  UNL     1      -3.635   0.686  -0.369  1.00  0.00           C  
HETATM   13  F5  UNL     1      -2.491   0.860  -1.136  1.00  0.00           F  
HETATM   14  F6  UNL     1      -4.168   1.935  -0.128  1.00  0.00           F  
HETATM   15  F7  UNL     1      -4.506  -0.137  -1.047  1.00  0.00           F  
HETATM   16  C6  UNL     1       2.082   0.348   0.249  1.00  0.00           C  
HETATM   17  F8  UNL     1       2.443  -0.259   1.438  1.00  0.00           F  
HETATM   18  F9  UNL     1       1.732   1.642   0.497  1.00  0.00           F  
HETATM   19  C7  UNL     1       3.187   0.266  -0.780  1.00  0.00           C  
HETATM   20  F10 UNL     1       3.534  -1.050  -1.013  1.00  0.00           F  
HETATM   21  F11 UNL     1       2.701   0.792  -1.961  1.00  0.00           F  
HETATM   22  C8  UNL     1       4.435   0.988  -0.317  1.00  0.00           C  
HETATM   23  F12 UNL     1       5.369   0.837  -1.349  1.00  0.00           F  
HETATM   24  F13 UNL     1       4.223   2.313  -0.058  1.00  0.00           F  
HETATM   25  F14 UNL     1       4.922   0.337   0.796  1.00  0.00           F  
CONECT    1    2    2
CONECT    2    3   16
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    8    9
CONECT    9   10   11   12
CONECT   12   13   14   15
CONECT   16   17   18   19
CONECT   19   20   21   22
CONECT   22   23   24   25
END
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SMILES for HMDB0253103 (Heptafluorobutyric anhydride)

FC(F)(F)C(F)(F)C(F)(F)C(=O)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
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INCHI for HMDB0253103 (Heptafluorobutyric anhydride)

InChI=1S/C8F14O3/c9-3(10,5(13,14)7(17,18)19)1(23)25-2(24)4(11,12)6(15,16)8(20,21)22
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View in JSmolView Stereo Labels
Synonyms
ValueSource
HFBAChEBI
Chemical FormulaC8F14O3
Average Molecular Weight410.063
Monoisotopic Molecular Weight409.962388142
IUPAC Name2,2,3,3,4,4,4-heptafluorobutanoyl 2,2,3,3,4,4,4-heptafluorobutanoate
Traditional Nameheptafluorobutyric anhydride
CAS Registry NumberNot Available
SMILES
FC(F)(F)C(F)(F)C(F)(F)C(=O)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChI Identifier
InChI=1S/C8F14O3/c9-3(10,5(13,14)7(17,18)19)1(23)25-2(24)4(11,12)6(15,16)8(20,21)22
InChI KeyUFFSXJKVKBQEHC-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
  • Dicarboxylic acid or derivatives
  • Carboxylic acid anhydride
  • Alpha-halocarboxylic acid or derivatives
  • Alpha-halocarboxylic acid derivative
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organofluoride
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
Predicted Chromatographic Properties
Spectra
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 ID60962
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound67643
PDB IDNot Available
ChEBI ID39424
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 ]