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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:42:35 UTC

Update Date

2021-09-26 23:10:59 UTC

HMDB ID

HMDB0255834

Secondary Accession Numbers

None

Metabolite Identification

Common Name

o-(pentafluorobenzyloxycarbonyl)benzoyl chloride

Description

o-(pentafluorobenzyloxycarbonyl)benzoyl chloride, also known as pbbci CPD, belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Based on a literature review a small amount of articles have been published on o-(pentafluorobenzyloxycarbonyl)benzoyl chloride. This compound has been identified in human blood as reported by (PMID: 31557052 ). O-(pentafluorobenzyloxycarbonyl)benzoyl chloride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically o-(pentafluorobenzyloxycarbonyl)benzoyl 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0255834
     RDKit          3D
o-(pentafluorobenzyloxycarbonyl)benzoyl chloride
 30 31  0  0  0  0  0  0  0  0999 V2000
   -3.6469    0.2984   -2.9497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751   -0.2454   -2.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911   -1.5755   -2.5522 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9106    0.3098   -0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0334    1.0993   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796    1.5391    0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    1.2004    1.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984    0.4333    1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206   -0.0355    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560   -0.6829    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1305   -1.0452    1.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -0.9853   -1.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -1.6250   -1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753   -2.8408   -0.4712 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611   -1.8520   -2.4827 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862   -0.7806   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080    0.5120   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080    1.2382    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4759    0.7214    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5008    1.4753    0.8347 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6388   -0.5795   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8860   -1.1002   -0.0035 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5620   -1.3049   -0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7576   -2.5961   -0.9471 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    1.3499   -1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1671    2.1541    1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263    1.5653    2.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6096    0.1640    2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317    0.9409   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178    2.2474    0.6255 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
  9  4  1  0
 23 16  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
 17 29  1  0
 18 30  1  0
M  END

  Mrv1652309112117422D          

 24 25  0  0  0  0            999 V2000
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 F   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   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 12 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255834

> <DATABASE_NAME>
hmdb

> <SMILES>
FC1=C(F)C(F)=C(C=C1)C(F)(F)OC(=O)C1=CC=CC=C1C(Cl)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H6ClF5O3/c16-13(22)7-3-1-2-4-8(7)14(23)24-15(20,21)9-5-6-10(17)12(19)11(9)18/h1-6H

> <INCHI_KEY>
MQUVUTDMTNEOPU-UHFFFAOYSA-N

> <FORMULA>
C15H6ClF5O3

> <MOLECULAR_WEIGHT>
364.65

> <EXACT_MASS>
363.9925626

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
28.09902798983693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
difluoro(2,3,4-trifluorophenyl)methyl 2-(carboxy)benzoate

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
5.168352956666666

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.103601155062332

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
75.02490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
difluoro(2,3,4-trifluorophenyl)methyl 2-(carboxy)benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255834
     RDKit          3D
o-(pentafluorobenzyloxycarbonyl)benzoyl chloride
 30 31  0  0  0  0  0  0  0  0999 V2000
   -3.6469    0.2984   -2.9497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751   -0.2454   -2.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911   -1.5755   -2.5522 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9106    0.3098   -0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0334    1.0993   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796    1.5391    0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    1.2004    1.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984    0.4333    1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206   -0.0355    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560   -0.6829    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1305   -1.0452    1.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -0.9853   -1.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -1.6250   -1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753   -2.8408   -0.4712 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611   -1.8520   -2.4827 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862   -0.7806   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080    0.5120   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080    1.2382    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4759    0.7214    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5008    1.4753    0.8347 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6388   -0.5795   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8860   -1.1002   -0.0035 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5620   -1.3049   -0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7576   -2.5961   -0.9471 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    1.3499   -1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1671    2.1541    1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263    1.5653    2.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6096    0.1640    2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317    0.9409   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178    2.2474    0.6255 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
  9  4  1  0
 23 16  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
 17 29  1  0
 18 30  1  0
M  END

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       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  F   UNK     0       1.334   3.850   0.000  0.00  0.00           F+0
HETATM   18  F   UNK     0      -1.334   2.310   0.000  0.00  0.00           F+0
HETATM   19  F   UNK     0      -1.334  -0.770   0.000  0.00  0.00           F+0
HETATM   20  F   UNK     0       2.874  -2.310   0.000  0.00  0.00           F+0
HETATM   21  F   UNK     0      -0.206  -2.310   0.000  0.00  0.00           F+0
HETATM   22  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   24 Cl   UNK     0      -1.334  -6.930   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   22                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   20   21                                             
CONECT   11   10   12   16                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14                                                            
CONECT   18   13                                                            
CONECT   19   12                                                            
CONECT   20   10                                                            
CONECT   21   10                                                            
CONECT   22    4   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0255834
HETATM    1  O1  UNL     1      -3.647   0.298  -2.950  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.875  -0.245  -2.073  1.00  0.00           C  
HETATM    3 CL1  UNL     1      -1.891  -1.576  -2.552  1.00  0.00          CL  
HETATM    4  C2  UNL     1      -2.911   0.310  -0.726  1.00  0.00           C  
HETATM    5  C3  UNL     1      -4.033   1.099  -0.430  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.280   1.539   0.821  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.404   1.200   1.822  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.298   0.433   1.560  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.021  -0.035   0.252  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.756  -0.683   0.012  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.131  -1.045   1.096  1.00  0.00           O  
HETATM   12  O3  UNL     1      -0.074  -0.985  -1.116  1.00  0.00           O  
HETATM   13  C9  UNL     1       1.214  -1.625  -1.112  1.00  0.00           C  
HETATM   14  F1  UNL     1       1.175  -2.841  -0.471  1.00  0.00           F  
HETATM   15  F2  UNL     1       1.461  -1.852  -2.483  1.00  0.00           F  
HETATM   16  C10 UNL     1       2.286  -0.781  -0.589  1.00  0.00           C  
HETATM   17  C11 UNL     1       2.108   0.512  -0.166  1.00  0.00           C  
HETATM   18  C12 UNL     1       3.208   1.238   0.305  1.00  0.00           C  
HETATM   19  C13 UNL     1       4.476   0.721   0.368  1.00  0.00           C  
HETATM   20  F3  UNL     1       5.501   1.475   0.835  1.00  0.00           F  
HETATM   21  C14 UNL     1       4.639  -0.579  -0.061  1.00  0.00           C  
HETATM   22  F4  UNL     1       5.886  -1.100  -0.004  1.00  0.00           F  
HETATM   23  C15 UNL     1       3.562  -1.305  -0.528  1.00  0.00           C  
HETATM   24  F5  UNL     1       3.758  -2.596  -0.947  1.00  0.00           F  
HETATM   25  H1  UNL     1      -4.699   1.350  -1.225  1.00  0.00           H  
HETATM   26  H2  UNL     1      -5.167   2.154   1.014  1.00  0.00           H  
HETATM   27  H3  UNL     1      -3.626   1.565   2.823  1.00  0.00           H  
HETATM   28  H4  UNL     1      -1.610   0.164   2.336  1.00  0.00           H  
HETATM   29  H5  UNL     1       1.132   0.941  -0.214  1.00  0.00           H  
HETATM   30  H6  UNL     1       3.018   2.247   0.626  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5    9
CONECT    5    6   25
CONECT    6    7    7   26
CONECT    7    8   27
CONECT    8    9    9   28
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   15   16
CONECT   16   17   17   23
CONECT   17   18   29
CONECT   18   19   19   30
CONECT   19   20   21
CONECT   21   22   23   23
CONECT   23   24
END

HMDB0255834
     RDKit          3D
o-(pentafluorobenzyloxycarbonyl)benzoyl chloride
 30 31  0  0  0  0  0  0  0  0999 V2000
   -3.6469    0.2984   -2.9497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751   -0.2454   -2.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911   -1.5755   -2.5522 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9106    0.3098   -0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0334    1.0993   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796    1.5391    0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    1.2004    1.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984    0.4333    1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206   -0.0355    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560   -0.6829    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1305   -1.0452    1.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -0.9853   -1.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -1.6250   -1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753   -2.8408   -0.4712 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611   -1.8520   -2.4827 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862   -0.7806   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080    0.5120   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080    1.2382    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4759    0.7214    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5008    1.4753    0.8347 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6388   -0.5795   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8860   -1.1002   -0.0035 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5620   -1.3049   -0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7576   -2.5961   -0.9471 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    1.3499   -1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1671    2.1541    1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263    1.5653    2.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6096    0.1640    2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317    0.9409   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178    2.2474    0.6255 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
  9  4  1  0
 23 16  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
 17 29  1  0
 18 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Difluoro(2,3,4-trifluorophenyl)methyl 2-(carbonochloridoyl)benzoic acid	HMDB
PBBCI CPD	HMDB
2-(Pentafluorobenzyloxycarbonyl)benzoyl chloride	HMDB

Chemical Formula

C₁₅H₆ClF₅O₃

Average Molecular Weight

364.65

Monoisotopic Molecular Weight

363.9925626

IUPAC Name

difluoro(2,3,4-trifluorophenyl)methyl 2-(carboxy)benzoate

Traditional Name

difluoro(2,3,4-trifluorophenyl)methyl 2-(carboxy)benzoate

CAS Registry Number

Not Available

SMILES

FC1=C(F)C(F)=C(C=C1)C(F)(F)OC(=O)C1=CC=CC=C1C(Cl)=O

InChI Identifier

InChI=1S/C15H6ClF5O3/c16-13(22)7-3-1-2-4-8(7)14(23)24-15(20,21)9-5-6-10(17)12(19)11(9)18/h1-6H

InChI Key

MQUVUTDMTNEOPU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Benzyloxycarbonyl
Benzoyl
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Carboxylic acid ester
Acyl chloride
Acyl halide
Carboxylic acid derivative
Organofluoride
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alkyl halide
Alkyl fluoride
Organochloride
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.33	ALOGPS
logP	5.17	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	75.02 m³·mol⁻¹	ChemAxon
Polarizability	28.1 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	174.545	30932474
DeepCCS	[M-H]-	172.187	30932474
DeepCCS	[M-2H]-	206.196	30932474
DeepCCS	[M+Na]+	181.424	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
o-(pentafluorobenzyloxycarbonyl)benzoyl chloride	FC1=C(F)C(F)=C(C=C1)C(F)(F)OC(=O)C1=CC=CC=C1C(Cl)=O	2667.3	Standard polar	33892256
o-(pentafluorobenzyloxycarbonyl)benzoyl chloride	FC1=C(F)C(F)=C(C=C1)C(F)(F)OC(=O)C1=CC=CC=C1C(Cl)=O	1984.6	Standard non polar	33892256
o-(pentafluorobenzyloxycarbonyl)benzoyl chloride	FC1=C(F)C(F)=C(C=C1)C(F)(F)OC(=O)C1=CC=CC=C1C(Cl)=O	1790.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - o-(pentafluorobenzyloxycarbonyl)benzoyl chloride GC-MS (Non-derivatized) - 70eV, Positive	splash10-0159-1900000000-af26249d8f36875de100	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - o-(pentafluorobenzyloxycarbonyl)benzoyl chloride GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

68023021

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91381109

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for o-(pentafluorobenzyloxycarbonyl)benzoyl chloride (HMDB0255834)

MOL for HMDB0255834 (o-(pentafluorobenzyloxycarbonyl)benzoyl chloride)

3D MOL for HMDB0255834 (o-(pentafluorobenzyloxycarbonyl)benzoyl chloride)

3D SDF for HMDB0255834 (o-(pentafluorobenzyloxycarbonyl)benzoyl chloride)

3D-SDF for HMDB0255834 (o-(pentafluorobenzyloxycarbonyl)benzoyl chloride)

PDB for HMDB0255834 (o-(pentafluorobenzyloxycarbonyl)benzoyl chloride)

3D PDB for HMDB0255834 (o-(pentafluorobenzyloxycarbonyl)benzoyl chloride)

SMILES for HMDB0255834 (o-(pentafluorobenzyloxycarbonyl)benzoyl chloride)

INCHI for HMDB0255834 (o-(pentafluorobenzyloxycarbonyl)benzoyl chloride)

Structure for HMDB0255834 (o-(pentafluorobenzyloxycarbonyl)benzoyl chloride)

3D Structure for HMDB0255834 (o-(pentafluorobenzyloxycarbonyl)benzoyl chloride)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra