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Showing metabocard for 4-Chlorobenzotrifluoride (HMDB0246394)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:25:03 UTC
Update Date2021-09-26 22:55:27 UTC
HMDB IDHMDB0246394
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Chlorobenzotrifluoride
Description1-chloro-4-(trifluoromethyl)benzene 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 1-chloro-4-(trifluoromethyl)benzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-chlorobenzotrifluoride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Chlorobenzotrifluoride 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 HMDB0246394 (4-Chlorobenzotrifluoride)

  Mrv1572004191604332D          

 11 11  0  0  0  0            999 V2000
    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   -0.4125    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  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
   -0.1105   -1.2375    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
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
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3D MOL for HMDB0246394 (4-Chlorobenzotrifluoride)

HMDB0246394
     RDKit          3D
4-Chlorobenzotrifluoride
 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.8027    1.1106    0.0184 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2309   -0.1316    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833   -1.0224   -0.7780 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316   -0.6008    1.4134 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7565   -0.0378    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868    1.1562   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834    1.2671   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583    0.1208   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7986    0.2316   -0.2413 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4027   -1.0852    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183   -1.1802    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699    2.0593   -0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8002    2.2066   -0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003   -1.9743    0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001   -2.1200    0.2680 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
  8 10  1  0
 10 11  2  0
 11  5  1  0
  6 12  1  0
  7 13  1  0
 10 14  1  0
 11 15  1  0
M  END
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3D SDF for HMDB0246394 (4-Chlorobenzotrifluoride)

  Mrv1572004191604332D          

 11 11  0  0  0  0            999 V2000
    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   -0.4125    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  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
   -0.1105   -1.2375    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
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246394

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H4ClF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H

> <INCHI_KEY>
QULYNCCPRWKEMF-UHFFFAOYSA-N

> <FORMULA>
C7H4ClF3

> <MOLECULAR_WEIGHT>
180.55

> <EXACT_MASS>
179.9953623

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
13.528137842076607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-chloro-4-(trifluoromethyl)benzene

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
3.4551389739999996

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
36.8365

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
parachlorobenzotrifluoride

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246394 (4-Chlorobenzotrifluoride)

HMDB0246394
     RDKit          3D
4-Chlorobenzotrifluoride
 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.8027    1.1106    0.0184 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2309   -0.1316    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833   -1.0224   -0.7780 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316   -0.6008    1.4134 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7565   -0.0378    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868    1.1562   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834    1.2671   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583    0.1208   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7986    0.2316   -0.2413 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4027   -1.0852    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183   -1.1802    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699    2.0593   -0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8002    2.2066   -0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003   -1.9743    0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001   -2.1200    0.2680 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
  8 10  1  0
 10 11  2  0
 11  5  1  0
  6 12  1  0
  7 13  1  0
 10 14  1  0
 11 15  1  0
M  END
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PDB for HMDB0246394 (4-Chlorobenzotrifluoride)

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  -0.000   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       2.667   1.540   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
HETATM    9  F   UNK     0       1.334  -3.850   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0      -0.206  -2.310   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0       2.874  -2.310   0.000  0.00  0.00           F+0
CONECT    1    3    5                                                       
CONECT    2    4    5                                                       
CONECT    3    1    6                                                       
CONECT    4    2    6                                                       
CONECT    5    1    2    7                                                  
CONECT    6    3    4    8                                                  
CONECT    7    5    9   10   11                                             
CONECT    8    6                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    7                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0246394 (4-Chlorobenzotrifluoride)

COMPND    HMDB0246394
HETATM    1  F1  UNL     1      -2.803   1.111   0.018  1.00  0.00           F  
HETATM    2  C1  UNL     1      -2.231  -0.132   0.127  1.00  0.00           C  
HETATM    3  F2  UNL     1      -2.783  -1.022  -0.778  1.00  0.00           F  
HETATM    4  F3  UNL     1      -2.532  -0.601   1.413  1.00  0.00           F  
HETATM    5  C2  UNL     1      -0.756  -0.038   0.031  1.00  0.00           C  
HETATM    6  C3  UNL     1      -0.087   1.156  -0.149  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.283   1.267  -0.236  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.058   0.121  -0.138  1.00  0.00           C  
HETATM    9 CL1  UNL     1       3.799   0.232  -0.241  1.00  0.00          CL  
HETATM   10  C6  UNL     1       1.403  -1.085   0.041  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.018  -1.180   0.127  1.00  0.00           C  
HETATM   12  H1  UNL     1      -0.670   2.059  -0.226  1.00  0.00           H  
HETATM   13  H2  UNL     1       1.800   2.207  -0.375  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.000  -1.974   0.117  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.500  -2.120   0.268  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    4    5
CONECT    5    6    6   11
CONECT    6    7   12
CONECT    7    8    8   13
CONECT    8    9   10
CONECT   10   11   11   14
CONECT   11   15
END
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SMILES for HMDB0246394 (4-Chlorobenzotrifluoride)

FC(F)(F)C1=CC=C(Cl)C=C1
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INCHI for HMDB0246394 (4-Chlorobenzotrifluoride)

InChI=1S/C7H4ClF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-ChlorobenzotrifluorideChEMBL
4-CTTMeSH
4-chloro-alpha,alpha,alpha-TrifluorotolueneMeSH
P-ChlorobenzotrifluorideMeSH
1-Chloro-4-(trifluoromethyl)benzeneMeSH
Chemical FormulaC7H4ClF3
Average Molecular Weight180.55
Monoisotopic Molecular Weight179.9953623
IUPAC Name1-chloro-4-(trifluoromethyl)benzene
Traditional Nameparachlorobenzotrifluoride
CAS Registry NumberNot Available
SMILES
FC(F)(F)C1=CC=C(Cl)C=C1
InChI Identifier
InChI=1S/C7H4ClF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H
InChI KeyQULYNCCPRWKEMF-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
  • Halobenzene
  • Chlorobenzene
  • Aryl halide
  • Aryl chloride
  • Hydrocarbon derivative
  • Organofluoride
  • Organochloride
  • 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
PropertyValueSource
logP3.59ALOGPS
logP3.46ChemAxon
logS-2.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.84 m³·mol⁻¹ChemAxon
Polarizability13.53 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 ID7116
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]