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Showing metabocard for Pentachlorothioanisole (HMDB0256249)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:35:41 UTC
Update Date2021-09-26 23:11:46 UTC
HMDB IDHMDB0256249
Secondary Accession NumbersNone
Metabolite Identification
Common NamePentachlorothioanisole
Description1,2,3,4,5-pentachloro-6-(methylsulfanyl)benzene belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. Based on a literature review very few articles have been published on 1,2,3,4,5-pentachloro-6-(methylsulfanyl)benzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pentachlorothioanisole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pentachlorothioanisole 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 HMDB0256249 (Pentachlorothioanisole)


  Mrv1572004191602172D          

 13 13  0  0  0  0            999 V2000
   -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
    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 Cl  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
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  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
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  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  1  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0256249 (Pentachlorothioanisole)

HMDB0256249
     RDKit          3D
Pentachlorothioanisole
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.9929   -0.1427   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483   -0.7640    0.9166 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2472   -0.3532    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222   -1.2159   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1329   -2.7535   -0.7567 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8283   -0.8427   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187   -1.9402   -1.4219 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620    0.3668   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0303    0.8170   -0.4608 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776    1.2387    0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250    2.7761    1.1968 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807    0.8483    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075    1.9538    1.8470 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5155    0.8074   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772   -0.8812   -1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233    0.0853   -0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
M  END
Download

3D SDF for HMDB0256249 (Pentachlorothioanisole)


  Mrv1572004191602172D          

 13 13  0  0  0  0            999 V2000
   -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
    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 Cl  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
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  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
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  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  1  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256249

> <DATABASE_NAME>
hmdb

> <SMILES>
CSC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C7H3Cl5S/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3

> <INCHI_KEY>
LGZZJTIUEJNNKV-UHFFFAOYSA-N

> <FORMULA>
C7H3Cl5S

> <MOLECULAR_WEIGHT>
296.41

> <EXACT_MASS>
293.8398098

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
24.52164641901618

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5-pentachloro-6-(methylsulfanyl)benzene

> <ALOGPS_LOGP>
5.62

> <JCHEM_LOGP>
5.621686336

> <ALOGPS_LOGS>
-6.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
62.840900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentachloromethylthiobenzene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0256249 (Pentachlorothioanisole)

HMDB0256249
     RDKit          3D
Pentachlorothioanisole
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.9929   -0.1427   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483   -0.7640    0.9166 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2472   -0.3532    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222   -1.2159   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1329   -2.7535   -0.7567 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8283   -0.8427   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187   -1.9402   -1.4219 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620    0.3668   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0303    0.8170   -0.4608 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776    1.2387    0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250    2.7761    1.1968 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807    0.8483    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075    1.9538    1.8470 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5155    0.8074   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772   -0.8812   -1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233    0.0853   -0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
M  END
Download

PDB for HMDB0256249 (Pentachlorothioanisole)

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  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -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  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8 Cl   UNK     0       4.001   2.310   0.000  0.00  0.00          Cl+0
HETATM    9 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
HETATM   10 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
HETATM   11 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
HETATM   12 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM   13  S   UNK     0      -1.334  -0.770   0.000  0.00  0.00           S+0
CONECT    1   13                                                            
CONECT    2    3    4    8                                                  
CONECT    3    2    5    9                                                  
CONECT    4    2    6   10                                                  
CONECT    5    3    7   11                                                  
CONECT    6    4    7   12                                                  
CONECT    7    5    6   13                                                  
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13    1    7                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0256249 (Pentachlorothioanisole)

COMPND    HMDB0256249
HETATM    1  C1  UNL     1       2.993  -0.143  -0.453  1.00  0.00           C  
HETATM    2  S1  UNL     1       1.948  -0.764   0.917  1.00  0.00           S  
HETATM    3  C2  UNL     1       0.247  -0.353   0.506  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.522  -1.216  -0.214  1.00  0.00           C  
HETATM    5 CL1  UNL     1       0.133  -2.754  -0.757  1.00  0.00          CL  
HETATM    6  C4  UNL     1      -1.828  -0.843  -0.502  1.00  0.00           C  
HETATM    7 CL2  UNL     1      -2.819  -1.940  -1.422  1.00  0.00          CL  
HETATM    8  C5  UNL     1      -2.362   0.367  -0.081  1.00  0.00           C  
HETATM    9 CL3  UNL     1      -4.030   0.817  -0.461  1.00  0.00          CL  
HETATM   10  C6  UNL     1      -1.578   1.239   0.650  1.00  0.00           C  
HETATM   11 CL4  UNL     1      -2.225   2.776   1.197  1.00  0.00          CL  
HETATM   12  C7  UNL     1      -0.281   0.848   0.925  1.00  0.00           C  
HETATM   13 CL5  UNL     1       0.707   1.954   1.847  1.00  0.00          CL  
HETATM   14  H1  UNL     1       2.515   0.807  -0.795  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.077  -0.881  -1.270  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.023   0.085  -0.086  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4    4   12
CONECT    4    5    6
CONECT    6    7    8    8
CONECT    8    9   10
CONECT   10   11   12   12
CONECT   12   13
END
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SMILES for HMDB0256249 (Pentachlorothioanisole)

CSC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl
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INCHI for HMDB0256249 (Pentachlorothioanisole)

InChI=1S/C7H3Cl5S/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2,3,4,5-Pentachloro-6-(methylsulphanyl)benzeneGenerator
PCTA compoundMeSH
MethylthiopentachlorobenzeneMeSH
PentachloromethylthiobenzeneMeSH
PentachlorothioanisoleMeSH
Chemical FormulaC7H3Cl5S
Average Molecular Weight296.41
Monoisotopic Molecular Weight293.8398098
IUPAC Name1,2,3,4,5-pentachloro-6-(methylsulfanyl)benzene
Traditional Namepentachloromethylthiobenzene
CAS Registry NumberNot Available
SMILES
CSC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl
InChI Identifier
InChI=1S/C7H3Cl5S/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3
InChI KeyLGZZJTIUEJNNKV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassAryl thioethers
Direct ParentAryl thioethers
Alternative Parents
Substituents
  • Aryl thioether
  • Thiophenol ether
  • Alkylarylthioether
  • Halobenzene
  • Chlorobenzene
  • Benzenoid
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl chloride
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP5.62ALOGPS
logP5.62ChemAxon
logS-6.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity62.84 m³·mol⁻¹ChemAxon
Polarizability24.52 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+151.57330932474
DeepCCS[M-H]-149.21530932474
DeepCCS[M-2H]-183.62130932474
DeepCCS[M+Na]+159.30130932474
AllCCS[M+H]+143.332859911
AllCCS[M+H-H2O]+139.932859911
AllCCS[M+NH4]+146.632859911
AllCCS[M+Na]+147.532859911
AllCCS[M-H]-113.532859911
AllCCS[M+Na-2H]-113.632859911
AllCCS[M+HCOO]-113.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PentachlorothioanisoleCSC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl2525.9Standard polar33892256
PentachlorothioanisoleCSC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl1904.5Standard non polar33892256
PentachlorothioanisoleCSC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl1899.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pentachlorothioanisole GC-MS (Non-derivatized) - 70eV, Positivesplash10-06r2-1090000000-5bc84dcf487a6d63b3572021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentachlorothioanisole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentachlorothioanisole 10V, Positive-QTOFsplash10-0006-0090000000-6def197e6252d98494962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentachlorothioanisole 20V, Positive-QTOFsplash10-0006-0090000000-494a4bb592b8c7dc71312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentachlorothioanisole 40V, Positive-QTOFsplash10-0005-7090000000-ca8fb1cdd647b99e5f962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentachlorothioanisole 10V, Negative-QTOFsplash10-0007-0090000000-e61e28b15253a771e3752016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentachlorothioanisole 20V, Negative-QTOFsplash10-0006-1090000000-0c4b0dc2529378945fb52016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentachlorothioanisole 40V, Negative-QTOFsplash10-0006-9030000000-1c2b783e63d572bd47bd2016-08-04Wishart LabView Spectrum
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 ID14992
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 ]