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Showing metabocard for 2,3,4,5,6-Pentafluorobenzamide (HMDB0245431)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:30:03 UTC
Update Date2021-09-26 22:53:54 UTC
HMDB IDHMDB0245431
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,3,4,5,6-Pentafluorobenzamide
Description2,3,4,5,6-Pentafluorobenzamide, also known as pentafluorobenzene-1-carboximidate, 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 very few articles have been published on 2,3,4,5,6-Pentafluorobenzamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,3,4,5,6-pentafluorobenzamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,3,4,5,6-Pentafluorobenzamide 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 HMDB0245431 (2,3,4,5,6-Pentafluorobenzamide)

  Mrv1572004191601512D          

 14 14  0  0  0  0            999 V2000
    1.4289    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   -0.0000    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   -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
    2.1434    1.2375    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
    2.1434   -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
    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
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  7  1  0  0  0  0
M  END
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3D MOL for HMDB0245431 (2,3,4,5,6-Pentafluorobenzamide)

HMDB0245431
     RDKit          3D
2,3,4,5,6-Pentafluorobenzamide
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.9298   -0.0254    0.0995 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8699   -0.6894    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0053   -2.0843    0.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5214   -0.1627   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2323    1.1800   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    2.0816   -0.1374 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0859    1.6392   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3330    2.9850   -0.3327 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1596    0.7772   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4111    1.2647   -0.3141 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845   -0.5649   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9494   -1.4092   -0.0985 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -1.0169   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3375   -2.3361    0.1003 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592    0.9529    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902   -2.5918    1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
  1 15  1  0
  3 16  1  0
M  END
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3D SDF for HMDB0245431 (2,3,4,5,6-Pentafluorobenzamide)

  Mrv1572004191601512D          

 14 14  0  0  0  0            999 V2000
    1.4289    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   -0.0000    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   -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
    2.1434    1.2375    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
    2.1434   -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
    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
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245431

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=N)C1=C(F)C(F)=C(F)C(F)=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C7H2F5NO/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H2,13,14)

> <INCHI_KEY>
WPWWHXPRJFDTTJ-UHFFFAOYSA-N

> <FORMULA>
C7H2F5NO

> <MOLECULAR_WEIGHT>
211.091

> <EXACT_MASS>
211.005654503

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
13.06003474847958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentafluorobenzene-1-carboximidic acid

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.9481195505744513

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6013435039241806

> <JCHEM_PKA_STRONGEST_BASIC>
2.037750838626618

> <JCHEM_POLAR_SURFACE_AREA>
44.08

> <JCHEM_REFRACTIVITY>
47.155

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentafluorobenzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245431 (2,3,4,5,6-Pentafluorobenzamide)

HMDB0245431
     RDKit          3D
2,3,4,5,6-Pentafluorobenzamide
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.9298   -0.0254    0.0995 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8699   -0.6894    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0053   -2.0843    0.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5214   -0.1627   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2323    1.1800   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    2.0816   -0.1374 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0859    1.6392   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3330    2.9850   -0.3327 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1596    0.7772   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4111    1.2647   -0.3141 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845   -0.5649   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9494   -1.4092   -0.0985 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -1.0169   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3375   -2.3361    0.1003 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592    0.9529    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902   -2.5918    1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
  1 15  1  0
  3 16  1  0
M  END
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PDB for HMDB0245431 (2,3,4,5,6-Pentafluorobenzamide)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  F   UNK     0       1.334   3.850   0.000  0.00  0.00           F+0
HETATM    9  F   UNK     0       4.001  -0.770   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0      -1.334   2.310   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0       1.334  -2.310   0.000  0.00  0.00           F+0
HETATM   12  F   UNK     0      -1.334  -0.770   0.000  0.00  0.00           F+0
HETATM   13  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1    2    3    7                                                  
CONECT    2    1    4    8                                                  
CONECT    3    1    5    9                                                  
CONECT    4    2    6   10                                                  
CONECT    5    3    6   11                                                  
CONECT    6    4    5   12                                                  
CONECT    7    1   13   14                                                  
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13    7                                                            
CONECT   14    7                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0245431 (2,3,4,5,6-Pentafluorobenzamide)

COMPND    HMDB0245431
HETATM    1  N1  UNL     1       2.930  -0.025   0.099  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.870  -0.689   0.094  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.005  -2.084   0.201  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.521  -0.163  -0.013  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.232   1.180  -0.124  1.00  0.00           C  
HETATM    6  F1  UNL     1       1.242   2.082  -0.137  1.00  0.00           F  
HETATM    7  C4  UNL     1      -1.086   1.639  -0.223  1.00  0.00           C  
HETATM    8  F2  UNL     1      -1.333   2.985  -0.333  1.00  0.00           F  
HETATM    9  C5  UNL     1      -2.160   0.777  -0.216  1.00  0.00           C  
HETATM   10  F3  UNL     1      -3.411   1.265  -0.314  1.00  0.00           F  
HETATM   11  C6  UNL     1      -1.885  -0.565  -0.105  1.00  0.00           C  
HETATM   12  F4  UNL     1      -2.949  -1.409  -0.099  1.00  0.00           F  
HETATM   13  C7  UNL     1      -0.589  -1.017  -0.007  1.00  0.00           C  
HETATM   14  F5  UNL     1      -0.337  -2.336   0.100  1.00  0.00           F  
HETATM   15  H1  UNL     1       3.159   0.953   0.041  1.00  0.00           H  
HETATM   16  H2  UNL     1       1.790  -2.592   1.036  1.00  0.00           H  
CONECT    1    2    2   15
CONECT    2    3    4
CONECT    3   16
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 HMDB0245431 (2,3,4,5,6-Pentafluorobenzamide)

OC(=N)C1=C(F)C(F)=C(F)C(F)=C1F
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INCHI for HMDB0245431 (2,3,4,5,6-Pentafluorobenzamide)

InChI=1S/C7H2F5NO/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H2,13,14)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Pentafluorobenzene-1-carboximidateHMDB
PentafluorobenzamideHMDB
Chemical FormulaC7H2F5NO
Average Molecular Weight211.091
Monoisotopic Molecular Weight211.005654503
IUPAC Namepentafluorobenzene-1-carboximidic acid
Traditional Namepentafluorobenzenecarboximidic acid
CAS Registry NumberNot Available
SMILES
OC(=N)C1=C(F)C(F)=C(F)C(F)=C1F
InChI Identifier
InChI=1S/C7H2F5NO/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H2,13,14)
InChI KeyWPWWHXPRJFDTTJ-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
  • 4-halobenzoic acid or derivatives
  • 3-halobenzoic acid or derivatives
  • 2-halobenzoic acid or derivatives
  • Benzamide
  • Benzoyl
  • Fluorobenzene
  • Halobenzene
  • Aryl fluoride
  • Aryl halide
  • Vinylogous halide
  • Carboxamide group
  • Primary carboxylic acid amide
  • Carboxylic acid derivative
  • Organofluoride
  • Organohalogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 ID62751
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound69547
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 ]