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Showing metabocard for Pentafluorobenzoyl chloride (HMDB0256262)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:36:35 UTC
Update Date2021-09-26 23:11:47 UTC
HMDB IDHMDB0256262
Secondary Accession NumbersNone
Metabolite Identification
Common NamePentafluorobenzoyl chloride
DescriptionPentafluorobenzoyl chloride belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring. Based on a literature review a significant number of articles have been published on Pentafluorobenzoyl chloride. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pentafluorobenzoyl chloride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pentafluorobenzoyl 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 HMDB0256262 (Pentafluorobenzoyl chloride)

  Mrv1652309112118362D          

 14 14  0  0  0  0            999 V2000
    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   -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 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
    0.7145   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    1.4289    2.4750    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
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
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3D MOL for HMDB0256262 (Pentafluorobenzoyl chloride)

HMDB0256262
     RDKit          3D
Pentafluorobenzoyl chloride
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.9134   -0.7677   -1.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014   -0.4522   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208   -0.3463    1.4224 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8720   -0.1768   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580   -1.1768    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026   -2.4411    0.3925 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042   -0.9013    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3096   -1.9081    0.4180 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058    0.3742   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2379    0.6220   -0.0002 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9682    1.3623   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4732    2.6214   -0.4434 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814    1.1004   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    2.0900   -0.4704 F   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
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13  4  1  0
M  END
Download

3D SDF for HMDB0256262 (Pentafluorobenzoyl chloride)

  Mrv1652309112118362D          

 14 14  0  0  0  0            999 V2000
    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   -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 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
    0.7145   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    1.4289    2.4750    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
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256262

> <DATABASE_NAME>
hmdb

> <SMILES>
FC1=C(F)C(F)=C(C(Cl)=O)C(F)=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C7ClF5O/c8-7(14)1-2(9)4(11)6(13)5(12)3(1)10

> <INCHI_KEY>
MYHOHFDYWMPGJY-UHFFFAOYSA-N

> <FORMULA>
C7ClF5O

> <MOLECULAR_WEIGHT>
230.52

> <EXACT_MASS>
229.9557831

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
13.658245561401166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentafluorobenzoyl chloride

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.8776680506666663

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.418115806043195

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
38.2547

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentafluorobenzoyl chloride

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0256262 (Pentafluorobenzoyl chloride)

HMDB0256262
     RDKit          3D
Pentafluorobenzoyl chloride
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.9134   -0.7677   -1.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014   -0.4522   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208   -0.3463    1.4224 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8720   -0.1768   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580   -1.1768    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026   -2.4411    0.3925 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042   -0.9013    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3096   -1.9081    0.4180 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058    0.3742   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2379    0.6220   -0.0002 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9682    1.3623   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4732    2.6214   -0.4434 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814    1.1004   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    2.0900   -0.4704 F   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
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13  4  1  0
M  END
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PDB for HMDB0256262 (Pentafluorobenzoyl chloride)

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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  F   UNK     0      -1.334   2.310   0.000  0.00  0.00           F+0
HETATM    8  F   UNK     0      -1.334  -0.770   0.000  0.00  0.00           F+0
HETATM    9  F   UNK     0       1.334  -2.310   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0       4.001  -0.770   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0       4.001   2.310   0.000  0.00  0.00           F+0
HETATM   12  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   14 Cl   UNK     0       2.667   4.620   0.000  0.00  0.00          Cl+0
CONECT    1    2    6   12                                                  
CONECT    2    1    3   11                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    4                                                            
CONECT   10    3                                                            
CONECT   11    2                                                            
CONECT   12    1   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0256262 (Pentafluorobenzoyl chloride)

COMPND    HMDB0256262
HETATM    1  O1  UNL     1       2.913  -0.768  -1.098  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.301  -0.452  -0.055  1.00  0.00           C  
HETATM    3 CL1  UNL     1       3.221  -0.346   1.422  1.00  0.00          CL  
HETATM    4  C2  UNL     1       0.872  -0.177  -0.040  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.058  -1.177   0.183  1.00  0.00           C  
HETATM    6  F1  UNL     1       0.403  -2.441   0.393  1.00  0.00           F  
HETATM    7  C4  UNL     1      -1.404  -0.901   0.194  1.00  0.00           C  
HETATM    8  F2  UNL     1      -2.310  -1.908   0.418  1.00  0.00           F  
HETATM    9  C5  UNL     1      -1.906   0.374  -0.015  1.00  0.00           C  
HETATM   10  F3  UNL     1      -3.238   0.622  -0.000  1.00  0.00           F  
HETATM   11  C6  UNL     1      -0.968   1.362  -0.237  1.00  0.00           C  
HETATM   12  F4  UNL     1      -1.473   2.621  -0.443  1.00  0.00           F  
HETATM   13  C7  UNL     1       0.381   1.100  -0.251  1.00  0.00           C  
HETATM   14  F5  UNL     1       1.265   2.090  -0.470  1.00  0.00           F  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   13
CONECT    5    6    7
CONECT    7    8    9    9
CONECT    9   10   11
CONECT   11   12   13   13
CONECT   13   14
END
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SMILES for HMDB0256262 (Pentafluorobenzoyl chloride)

FC1=C(F)C(F)=C(C(Cl)=O)C(F)=C1F
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INCHI for HMDB0256262 (Pentafluorobenzoyl chloride)

InChI=1S/C7ClF5O/c8-7(14)1-2(9)4(11)6(13)5(12)3(1)10
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,3,4,5,6-Pentafluorobenzoyl chlorideChEBI
Pentafluorobenzoyl acetateHMDB
Chemical FormulaC7ClF5O
Average Molecular Weight230.52
Monoisotopic Molecular Weight229.9557831
IUPAC Namepentafluorobenzoyl chloride
Traditional Namepentafluorobenzoyl chloride
CAS Registry NumberNot Available
SMILES
FC1=C(F)C(F)=C(C(Cl)=O)C(F)=C1F
InChI Identifier
InChI=1S/C7ClF5O/c8-7(14)1-2(9)4(11)6(13)5(12)3(1)10
InChI KeyMYHOHFDYWMPGJY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct Parent4-halobenzoic acids and derivatives
Alternative Parents
Substituents
  • 2-halobenzoic acid or derivatives
  • 4-halobenzoic acid or derivatives
  • 3-halobenzoic acid or derivatives
  • Benzoyl
  • Fluorobenzene
  • Halobenzene
  • Aryl fluoride
  • Aryl halide
  • Vinylogous halide
  • Acyl halide
  • Acyl chloride
  • Organofluoride
  • Organochloride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pentafluorobenzoyl chloride GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-0930000000-c740b372b1bb07bd92672021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentafluorobenzoyl chloride GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 ID67799
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound75256
PDB IDNot Available
ChEBI ID39425
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 ]