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Showing metabocard for Benzotrifluoride (HMDB0249032)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:30:58 UTC
Update Date2021-09-26 22:59:38 UTC
HMDB IDHMDB0249032
Secondary Accession NumbersNone
Metabolite Identification
Common NameBenzotrifluoride
DescriptionBenzotrifluoride, also known as C6H5CF3 or CF3PH, belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups. Based on a literature review a small amount of articles have been published on Benzotrifluoride. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzotrifluoride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzotrifluoride 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 HMDB0249032 (Benzotrifluoride)

  Mrv1572004191604352D          

 10 10  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
    1.4289    0.0000    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
    1.4289    0.8250    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
    0.7145    2.0625    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
    1.5395    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 F   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  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
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3D MOL for HMDB0249032 (Benzotrifluoride)

HMDB0249032
     RDKit          3D
Benzotrifluoride
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.7862    1.0137    0.2821 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804   -0.1699   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302   -1.2134    0.7894 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5098   -0.5572   -1.3386 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6973   -0.0420    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647   -1.1108   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546   -0.9963   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0450    0.1825    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930    1.2714    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0721    1.1287    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979   -2.0372   -0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0582   -1.8313   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1441    0.2212    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933    2.1770    0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790    1.9637    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
M  END
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3D SDF for HMDB0249032 (Benzotrifluoride)

  Mrv1572004191604352D          

 10 10  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
    1.4289    0.0000    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
    1.4289    0.8250    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
    0.7145    2.0625    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
    1.5395    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 F   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  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249032

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H

> <INCHI_KEY>
GETTZEONDQJALK-UHFFFAOYSA-N

> <FORMULA>
C7H5F3

> <MOLECULAR_WEIGHT>
146.112

> <EXACT_MASS>
146.03433465

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.280349724647461

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(trifluoromethyl)benzene

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.851094297666666

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
32.0317

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(trifluoromethyl)-benzene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0249032 (Benzotrifluoride)

HMDB0249032
     RDKit          3D
Benzotrifluoride
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.7862    1.0137    0.2821 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804   -0.1699   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302   -1.2134    0.7894 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5098   -0.5572   -1.3386 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6973   -0.0420    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647   -1.1108   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546   -0.9963   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0450    0.1825    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930    1.2714    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0721    1.1287    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979   -2.0372   -0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0582   -1.8313   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1441    0.2212    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933    2.1770    0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790    1.9637    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
M  END
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PDB for HMDB0249032 (Benzotrifluoride)

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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   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  F   UNK     0       1.334   5.390   0.000  0.00  0.00           F+0
HETATM    9  F   UNK     0       2.874   3.850   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0      -0.206   3.850   0.000  0.00  0.00           F+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    4    5    7                                                  
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0249032 (Benzotrifluoride)

COMPND    HMDB0249032
HETATM    1  F1  UNL     1       2.786   1.014   0.282  1.00  0.00           F  
HETATM    2  C1  UNL     1       2.180  -0.170  -0.026  1.00  0.00           C  
HETATM    3  F2  UNL     1       2.530  -1.213   0.789  1.00  0.00           F  
HETATM    4  F3  UNL     1       2.510  -0.557  -1.339  1.00  0.00           F  
HETATM    5  C2  UNL     1       0.697  -0.042   0.004  1.00  0.00           C  
HETATM    6  C3  UNL     1      -0.065  -1.111  -0.375  1.00  0.00           C  
HETATM    7  C4  UNL     1      -1.455  -0.996  -0.353  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.045   0.183   0.047  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.293   1.271   0.432  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.072   1.129   0.398  1.00  0.00           C  
HETATM   11  H1  UNL     1       0.398  -2.037  -0.685  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.058  -1.831  -0.651  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.144   0.221   0.047  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.793   2.177   0.736  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.679   1.964   0.694  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    4    5
CONECT    5    6    6   10
CONECT    6    7   11
CONECT    7    8    8   12
CONECT    8    9   13
CONECT    9   10   10   14
CONECT   10   15
END
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SMILES for HMDB0249032 (Benzotrifluoride)

FC(F)(F)C1=CC=CC=C1
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INCHI for HMDB0249032 (Benzotrifluoride)

InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
alpha,alpha,alpha-TrifluorotolueneChEBI
C6H5CF3ChEBI
CF3PHChEBI
Omega-trifluorotolueneChEBI
PHCF3ChEBI
PhenylfluoroformChEBI
TrifluoromethylbenzeneChEBI
a,a,a-TrifluorotolueneGenerator
Α,α,α-trifluorotolueneGenerator
BenzotrifluorideChEBI
Chemical FormulaC7H5F3
Average Molecular Weight146.112
Monoisotopic Molecular Weight146.03433465
IUPAC Name(trifluoromethyl)benzene
Traditional Name(trifluoromethyl)-benzene
CAS Registry NumberNot Available
SMILES
FC(F)(F)C1=CC=CC=C1
InChI Identifier
InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H
InChI KeyGETTZEONDQJALK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassTrifluoromethylbenzenes
Direct ParentTrifluoromethylbenzenes
Alternative Parents
Substituents
  • Trifluoromethylbenzene
  • Hydrofluorocarbon
  • Hydrocarbon derivative
  • Organofluoride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl fluoride
  • 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
PropertyValueSource
logP2.91ALOGPS
logP2.85ChemAxon
logS-1.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity32.03 m³·mol⁻¹ChemAxon
Polarizability11.28 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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 ID7090
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTrifluorotoluene
METLIN IDNot Available
PubChem Compound7368
PDB IDNot Available
ChEBI ID36810
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 ]