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Showing metabocard for 2,2,2-Trifluoroacetophenone (HMDB0246671)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:41:21 UTC
Update Date2021-09-26 22:55:53 UTC
HMDB IDHMDB0246671
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,2,2-Trifluoroacetophenone
Description2,2,2-Trifluoroacetophenone, also known as phenyl trifluoromethyl ketone, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review a significant number of articles have been published on 2,2,2-Trifluoroacetophenone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,2,2-trifluoroacetophenone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,2,2-Trifluoroacetophenone 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 HMDB0246671 (2,2,2-Trifluoroacetophenone)

  Mrv1652309112101412D          

 12 12  0  0  0  0            999 V2000
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 F   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
  4  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
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
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3D MOL for HMDB0246671 (2,2,2-Trifluoroacetophenone)

HMDB0246671
     RDKit          3D
2,2,2-Trifluoroacetophenone
 17 17  0  0  0  0  0  0  0  0999 V2000
    1.4903   -2.2444    0.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -0.9982   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0914   -0.3889   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0205   -1.1732    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -0.5417    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4021    0.8246    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624    1.5783   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101    0.9817   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6475   -0.2344   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179    0.4787   -1.5116 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7475   -1.0646   -0.3930 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889    0.6585    0.7426 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9221   -2.2589    0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1381   -1.1515    0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3930    1.3005    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3758    2.6536   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825    1.5801   -0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  8  3  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
M  END
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3D SDF for HMDB0246671 (2,2,2-Trifluoroacetophenone)

  Mrv1652309112101412D          

 12 12  0  0  0  0            999 V2000
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 F   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
  4  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
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246671

> <DATABASE_NAME>
hmdb

> <SMILES>
FC(F)(F)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H5F3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5H

> <INCHI_KEY>
KZJRKRQSDZGHEC-UHFFFAOYSA-N

> <FORMULA>
C8H5F3O

> <MOLECULAR_WEIGHT>
174.122

> <EXACT_MASS>
174.02924927

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.358608643748795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2,2-trifluoro-1-phenylethan-1-one

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.6632219729999997

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.377416735841052

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
37.471000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trifluoroacetophenone

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0246671 (2,2,2-Trifluoroacetophenone)

HMDB0246671
     RDKit          3D
2,2,2-Trifluoroacetophenone
 17 17  0  0  0  0  0  0  0  0999 V2000
    1.4903   -2.2444    0.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -0.9982   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0914   -0.3889   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0205   -1.1732    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -0.5417    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4021    0.8246    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624    1.5783   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101    0.9817   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6475   -0.2344   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179    0.4787   -1.5116 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7475   -1.0646   -0.3930 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889    0.6585    0.7426 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9221   -2.2589    0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1381   -1.1515    0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3930    1.3005    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3758    2.6536   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825    1.5801   -0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  8  3  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
M  END
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PDB for HMDB0246671 (2,2,2-Trifluoroacetophenone)

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  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   10  F   UNK     0      -1.334   5.390   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0       0.770   5.954   0.000  0.00  0.00           F+0
HETATM   12  F   UNK     0      -0.770   3.286   0.000  0.00  0.00           F+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0246671 (2,2,2-Trifluoroacetophenone)

COMPND    HMDB0246671
HETATM    1  O1  UNL     1       1.490  -2.244   0.006  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.404  -0.998  -0.103  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.091  -0.389  -0.020  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.020  -1.173   0.175  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.246  -0.542   0.247  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.402   0.825   0.134  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.262   1.578  -0.061  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.010   0.982  -0.139  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.647  -0.234  -0.310  1.00  0.00           C  
HETATM   10  F1  UNL     1       2.618   0.479  -1.512  1.00  0.00           F  
HETATM   11  F2  UNL     1       3.748  -1.065  -0.393  1.00  0.00           F  
HETATM   12  F3  UNL     1       2.889   0.659   0.743  1.00  0.00           F  
HETATM   13  H1  UNL     1      -0.922  -2.259   0.268  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.138  -1.152   0.402  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.393   1.300   0.196  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.376   2.654  -0.151  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.882   1.580  -0.293  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    9
CONECT    3    4    4    8
CONECT    4    5   13
CONECT    5    6    6   14
CONECT    6    7   15
CONECT    7    8    8   16
CONECT    8   17
CONECT    9   10   11   12
END
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SMILES for HMDB0246671 (2,2,2-Trifluoroacetophenone)

FC(F)(F)C(=O)C1=CC=CC=C1
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INCHI for HMDB0246671 (2,2,2-Trifluoroacetophenone)

InChI=1S/C8H5F3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Phenyl trifluoromethyl ketoneHMDB
PhenyltrifluoromethylketoneHMDB
Chemical FormulaC8H5F3O
Average Molecular Weight174.122
Monoisotopic Molecular Weight174.02924927
IUPAC Name2,2,2-trifluoro-1-phenylethan-1-one
Traditional Nametrifluoroacetophenone
CAS Registry NumberNot Available
SMILES
FC(F)(F)C(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C8H5F3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5H
InChI KeyKZJRKRQSDZGHEC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Aryl alkyl ketone
  • Benzoyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Alpha-haloketone
  • Organic oxide
  • Hydrocarbon derivative
  • Organofluoride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl fluoride
  • 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 ID9521
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9905
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 ]