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Showing metabocard for 4-Carbethoxyhexafluorobutyryl chloride (HMDB0244812)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:56:38 UTC
Update Date2021-09-26 22:52:48 UTC
HMDB IDHMDB0244812
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Carbethoxyhexafluorobutyryl chloride
Description4-Carbethoxyhexafluorobutyryl chloride, also known as 4ce-hfba, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review very few articles have been published on 4-Carbethoxyhexafluorobutyryl chloride. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-carbethoxyhexafluorobutyryl chloride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Carbethoxyhexafluorobutyryl chloride is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244812 (4-Carbethoxyhexafluorobutyryl chloride)

  Mrv1652309102123562D          

 17 16  0  0  0  0            999 V2000
    2.2539   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    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   -0.8250    0.0000 C   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    0.0000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.8875    0.0000 Cl  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  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
M  END
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3D MOL for HMDB0244812 (4-Carbethoxyhexafluorobutyryl chloride)

HMDB0244812
     RDKit          3D
4-Carbethoxyhexafluorobutyryl chloride
 22 21  0  0  0  0  0  0  0  0999 V2000
   -3.5086    0.3872    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8726    0.3923   -0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560   -0.4406   -0.9278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076   -0.3062   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808    0.6200    0.6647 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324   -1.2319   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382   -1.2114   -1.6959 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -2.5376   -0.0243 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650   -0.8079    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5751   -0.6732    1.7608 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6960   -1.8589    0.2710 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    0.4106   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464    0.1389   -1.4823 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    1.5308   -0.1107 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6804    0.7564    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192    0.0491    1.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6457    2.1443    0.1102 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7861    0.2752    1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0434    1.3581    0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2718   -0.4408    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6894    1.4406   -1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291    0.0052   -1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
M  END
Download

3D SDF for HMDB0244812 (4-Carbethoxyhexafluorobutyryl chloride)

  Mrv1652309102123562D          

 17 16  0  0  0  0            999 V2000
    2.2539   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    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   -0.8250    0.0000 C   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    0.0000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.8875    0.0000 Cl  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  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244812

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(Cl)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H5ClF6O3/c1-2-17-4(16)6(11,12)7(13,14)5(9,10)3(8)15/h2H2,1H3

> <INCHI_KEY>
OLRXGDHRDQKNGW-UHFFFAOYSA-N

> <FORMULA>
C7H5ClF6O3

> <MOLECULAR_WEIGHT>
286.55

> <EXACT_MASS>
285.9831407

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.577293639953034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 5-chloro-2,2,3,3,4,4-hexafluoro-5-oxopentanoate

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
2.8742082293333326

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.9774272494944825

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
41.81880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 5-chloro-2,2,3,3,4,4-hexafluoro-5-oxopentanoate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0244812 (4-Carbethoxyhexafluorobutyryl chloride)

HMDB0244812
     RDKit          3D
4-Carbethoxyhexafluorobutyryl chloride
 22 21  0  0  0  0  0  0  0  0999 V2000
   -3.5086    0.3872    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8726    0.3923   -0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560   -0.4406   -0.9278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076   -0.3062   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808    0.6200    0.6647 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324   -1.2319   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382   -1.2114   -1.6959 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -2.5376   -0.0243 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650   -0.8079    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5751   -0.6732    1.7608 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6960   -1.8589    0.2710 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    0.4106   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464    0.1389   -1.4823 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    1.5308   -0.1107 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6804    0.7564    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192    0.0491    1.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6457    2.1443    0.1102 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7861    0.2752    1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0434    1.3581    0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2718   -0.4408    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6894    1.4406   -1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291    0.0052   -1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
M  END
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PDB for HMDB0244812 (4-Carbethoxyhexafluorobutyryl chloride)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       4.207  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.874  -3.850   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.874  -2.310   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.206  -2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.540   4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.206   5.390   0.000  0.00  0.00           O+0
HETATM   11 Cl   UNK     0       2.874   5.390   0.000  0.00  0.00          Cl+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   1.540   0.000  0.00  0.00           F+0
HETATM   15  F   UNK     0       0.000   1.540   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0       3.080  -0.000   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   16   17                                             
CONECT    7    6    8   14   15                                             
CONECT    8    7    9   12   13                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8                                                            
CONECT   13    8                                                            
CONECT   14    7                                                            
CONECT   15    7                                                            
CONECT   16    6                                                            
CONECT   17    6                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END
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3D PDB for HMDB0244812 (4-Carbethoxyhexafluorobutyryl chloride)

COMPND    HMDB0244812
HETATM    1  C1  UNL     1      -3.509   0.387   0.543  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.873   0.392  -0.832  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.756  -0.441  -0.928  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.608  -0.306  -0.160  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.581   0.620   0.665  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.532  -1.232  -0.320  1.00  0.00           C  
HETATM    7  F1  UNL     1       0.838  -1.211  -1.696  1.00  0.00           F  
HETATM    8  F2  UNL     1       0.208  -2.538  -0.024  1.00  0.00           F  
HETATM    9  C5  UNL     1       1.765  -0.808   0.403  1.00  0.00           C  
HETATM   10  F3  UNL     1       1.575  -0.673   1.761  1.00  0.00           F  
HETATM   11  F4  UNL     1       2.696  -1.859   0.271  1.00  0.00           F  
HETATM   12  C6  UNL     1       2.405   0.411  -0.162  1.00  0.00           C  
HETATM   13  F5  UNL     1       2.746   0.139  -1.482  1.00  0.00           F  
HETATM   14  F6  UNL     1       1.634   1.531  -0.111  1.00  0.00           F  
HETATM   15  C7  UNL     1       3.680   0.756   0.563  1.00  0.00           C  
HETATM   16  O3  UNL     1       4.019   0.049   1.466  1.00  0.00           O  
HETATM   17 CL1  UNL     1       4.646   2.144   0.110  1.00  0.00          CL  
HETATM   18  H1  UNL     1      -2.786   0.275   1.358  1.00  0.00           H  
HETATM   19  H2  UNL     1      -4.043   1.358   0.692  1.00  0.00           H  
HETATM   20  H3  UNL     1      -4.272  -0.441   0.567  1.00  0.00           H  
HETATM   21  H4  UNL     1      -2.689   1.441  -1.116  1.00  0.00           H  
HETATM   22  H5  UNL     1      -3.629   0.005  -1.567  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    8    9
CONECT    9   10   11   12
CONECT   12   13   14   15
CONECT   15   16   16   17
END
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SMILES for HMDB0244812 (4-Carbethoxyhexafluorobutyryl chloride)

CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(Cl)=O
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INCHI for HMDB0244812 (4-Carbethoxyhexafluorobutyryl chloride)

InChI=1S/C7H5ClF6O3/c1-2-17-4(16)6(11,12)7(13,14)5(9,10)3(8)15/h2H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4CE-hfbaHMDB
Chemical FormulaC7H5ClF6O3
Average Molecular Weight286.55
Monoisotopic Molecular Weight285.9831407
IUPAC Nameethyl 5-chloro-2,2,3,3,4,4-hexafluoro-5-oxopentanoate
Traditional Nameethyl 5-chloro-2,2,3,3,4,4-hexafluoro-5-oxopentanoate
CAS Registry NumberNot Available
SMILES
CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(Cl)=O
InChI Identifier
InChI=1S/C7H5ClF6O3/c1-2-17-4(16)6(11,12)7(13,14)5(9,10)3(8)15/h2H2,1H3
InChI KeyOLRXGDHRDQKNGW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Alpha-halocarboxylic acid derivative
  • Alpha-halocarboxylic acid or derivatives
  • Carboxylic acid ester
  • Acyl chloride
  • Acyl halide
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organohalogen compound
  • Organochloride
  • Organofluoride
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Alkyl halide
  • Alkyl fluoride
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
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 ID141651
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound161251
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]