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Showing metabocard for 2,3,5,6-Tetrafluorobenzenethiol (HMDB0245438)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:30:26 UTC
Update Date2021-09-26 22:53:54 UTC
HMDB IDHMDB0245438
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,3,5,6-Tetrafluorobenzenethiol
Description2,3,5,6-Tetrafluorobenzenethiol, also known as TFTP, belongs to the class of organic compounds known as thiophenols. Thiophenols are compounds containing a thiophenol ring, which a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a sulfur atom. Based on a literature review very few articles have been published on 2,3,5,6-Tetrafluorobenzenethiol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,3,5,6-tetrafluorobenzenethiol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,3,5,6-Tetrafluorobenzenethiol 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 HMDB0245438 (2,3,5,6-Tetrafluorobenzenethiol)

  Mrv1652309112100302D          

 11 11  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
    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 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
   -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 S   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
  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
M  END
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3D MOL for HMDB0245438 (2,3,5,6-Tetrafluorobenzenethiol)

HMDB0245438
     RDKit          3D
2,3,5,6-Tetrafluorobenzenethiol
 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.2914   -1.7905   -0.0168 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3141   -0.8498   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6732    0.4551    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587    1.4099    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664    2.7118    0.5003 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6443    1.0587   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634    1.9685   -0.0643 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869   -0.2449   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932   -0.7151   -0.6786 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -1.2006   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552   -2.4846   -0.5761 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066    0.7219    0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761   -1.0401    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10  2  1  0
  3 12  1  0
  9 13  1  0
M  END
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3D SDF for HMDB0245438 (2,3,5,6-Tetrafluorobenzenethiol)

  Mrv1652309112100302D          

 11 11  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
    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 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
   -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 S   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
  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
M  END
> <DATABASE_ID>
HMDB0245438

> <DATABASE_NAME>
hmdb

> <SMILES>
FC1=CC(F)=C(F)C(S)=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C6H2F4S/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H

> <INCHI_KEY>
IGOGJHYWSOZGAE-UHFFFAOYSA-N

> <FORMULA>
C6H2F4S

> <MOLECULAR_WEIGHT>
182.14

> <EXACT_MASS>
181.98133389

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
12.340254229519084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,5,6-tetrafluorobenzene-1-thiol

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
2.6372607410000004

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.619309975458853

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
34.9334

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,5,6-tetrafluorobenzenethiol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0245438 (2,3,5,6-Tetrafluorobenzenethiol)

HMDB0245438
     RDKit          3D
2,3,5,6-Tetrafluorobenzenethiol
 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.2914   -1.7905   -0.0168 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3141   -0.8498   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6732    0.4551    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587    1.4099    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664    2.7118    0.5003 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6443    1.0587   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634    1.9685   -0.0643 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869   -0.2449   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932   -0.7151   -0.6786 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -1.2006   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552   -2.4846   -0.5761 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066    0.7219    0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761   -1.0401    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10  2  1  0
  3 12  1  0
  9 13  1  0
M  END
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PDB for HMDB0245438 (2,3,5,6-Tetrafluorobenzenethiol)

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       2.667   1.540   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   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  F   UNK     0       1.334   3.850   0.000  0.00  0.00           F+0
HETATM    8  F   UNK     0      -1.334   2.310   0.000  0.00  0.00           F+0
HETATM    9  S   UNK     0      -1.334  -0.770   0.000  0.00  0.00           S+0
HETATM   10  F   UNK     0       1.334  -2.310   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0       4.001  -0.770   0.000  0.00  0.00           F+0
CONECT    1    2    6                                                       
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                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0245438 (2,3,5,6-Tetrafluorobenzenethiol)

COMPND    HMDB0245438
HETATM    1  F1  UNL     1      -2.291  -1.791  -0.017  1.00  0.00           F  
HETATM    2  C1  UNL     1      -1.314  -0.850  -0.027  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.673   0.455   0.248  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.659   1.410   0.235  1.00  0.00           C  
HETATM    5  F2  UNL     1      -0.966   2.712   0.500  1.00  0.00           F  
HETATM    6  C4  UNL     1       0.644   1.059  -0.042  1.00  0.00           C  
HETATM    7  F3  UNL     1       1.663   1.968  -0.064  1.00  0.00           F  
HETATM    8  C5  UNL     1       0.987  -0.245  -0.314  1.00  0.00           C  
HETATM    9  S1  UNL     1       2.693  -0.715  -0.679  1.00  0.00           S  
HETATM   10  C6  UNL     1      -0.009  -1.201  -0.304  1.00  0.00           C  
HETATM   11  F4  UNL     1       0.355  -2.485  -0.576  1.00  0.00           F  
HETATM   12  H1  UNL     1      -2.707   0.722   0.466  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.276  -1.040   0.574  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   10
CONECT    3    4   12
CONECT    4    5    6    6
CONECT    6    7    8
CONECT    8    9   10   10
CONECT    9   13
CONECT   10   11
END
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SMILES for HMDB0245438 (2,3,5,6-Tetrafluorobenzenethiol)

FC1=CC(F)=C(F)C(S)=C1F
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INCHI for HMDB0245438 (2,3,5,6-Tetrafluorobenzenethiol)

InChI=1S/C6H2F4S/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
TFTPHMDB
Chemical FormulaC6H2F4S
Average Molecular Weight182.14
Monoisotopic Molecular Weight181.98133389
IUPAC Name2,3,5,6-tetrafluorobenzene-1-thiol
Traditional Name2,3,5,6-tetrafluorobenzenethiol
CAS Registry NumberNot Available
SMILES
FC1=CC(F)=C(F)C(S)=C1F
InChI Identifier
InChI=1S/C6H2F4S/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H
InChI KeyIGOGJHYWSOZGAE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiophenols. Thiophenols are compounds containing a thiophenol ring, which a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a sulfur atom.
KingdomOrganic compounds
Super ClassBenzenoids
ClassThiophenols
Sub ClassNot Available
Direct ParentThiophenols
Alternative Parents
Substituents
  • Thiophenol
  • Halobenzene
  • Fluorobenzene
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl fluoride
  • Arylthiol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organofluoride
  • Organohalogen 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 ID63055
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound69859
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 ]