Hmdb loader

Showing metabocard for Methylsulfonylpentachlorobenzene (HMDB0254664)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:03:02 UTC
Update Date2021-09-26 23:08:48 UTC
HMDB IDHMDB0254664
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethylsulfonylpentachlorobenzene
DescriptionMethylsulfonylpentachlorobenzene, also known as PCPSO2ME or pentachlorophenyl methyl sulfone, belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group. Based on a literature review very few articles have been published on Methylsulfonylpentachlorobenzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methylsulfonylpentachlorobenzene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methylsulfonylpentachlorobenzene 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0254664 (Methylsulfonylpentachlorobenzene)

  Mrv1652309112116032D          

 15 15  0  0  0  0            999 V2000
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   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   -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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -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
    2.1434   -0.4125    0.0000 Cl  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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
  7 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0254664 (Methylsulfonylpentachlorobenzene)

HMDB0254664
     RDKit          3D
Methylsulfonylpentachlorobenzene
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.5834   -0.0714    1.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7757   -0.5964   -0.3478 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.8253   -2.1140   -0.3661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920   -0.0856   -1.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832   -0.1647   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8645   -1.0304    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3075   -2.5877    0.8112 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2002   -0.6829    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432   -1.8325    0.8557 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243    0.5329   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3277    0.9794   -0.2842 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002    1.4096   -0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1505    2.9849   -1.4616 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530    1.0666   -0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714    2.1499   -1.4683 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8037    0.2473    1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1102   -0.9227    1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3263    0.7176    0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
M  END
Download

3D SDF for HMDB0254664 (Methylsulfonylpentachlorobenzene)

  Mrv1652309112116032D          

 15 15  0  0  0  0            999 V2000
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   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   -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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -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
    2.1434   -0.4125    0.0000 Cl  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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
  7 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254664

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(=O)(=O)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C7H3Cl5O2S/c1-15(13,14)7-5(11)3(9)2(8)4(10)6(7)12/h1H3

> <INCHI_KEY>
VMFKDZZSEHJOSP-UHFFFAOYSA-N

> <FORMULA>
C7H3Cl5O2S

> <MOLECULAR_WEIGHT>
328.41

> <EXACT_MASS>
325.829639

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
25.869280913598775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5-pentachloro-6-methanesulfonylbenzene

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
3.83377774

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.508886826886787

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
64.0856

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,5-pentachloro-6-methanesulfonylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0254664 (Methylsulfonylpentachlorobenzene)

HMDB0254664
     RDKit          3D
Methylsulfonylpentachlorobenzene
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.5834   -0.0714    1.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7757   -0.5964   -0.3478 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.8253   -2.1140   -0.3661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920   -0.0856   -1.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832   -0.1647   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8645   -1.0304    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3075   -2.5877    0.8112 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2002   -0.6829    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432   -1.8325    0.8557 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243    0.5329   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3277    0.9794   -0.2842 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002    1.4096   -0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1505    2.9849   -1.4616 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530    1.0666   -0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714    2.1499   -1.4683 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8037    0.2473    1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1102   -0.9227    1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3263    0.7176    0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
M  END
Download

PDB for HMDB0254664 (Methylsulfonylpentachlorobenzene)

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   5.390   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      -0.206   3.850   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.874   3.850   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+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  -0.770   0.000  0.00  0.00          Cl+0
HETATM   13 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
HETATM   15 Cl   UNK     0       4.001   2.310   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   10                                                  
CONECT    6    5    7   15                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10                                                            
CONECT   12    9                                                            
CONECT   13    8                                                            
CONECT   14    7                                                            
CONECT   15    6                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
Download

3D PDB for HMDB0254664 (Methylsulfonylpentachlorobenzene)

COMPND    HMDB0254664
HETATM    1  C1  UNL     1       2.583  -0.071   1.162  1.00  0.00           C  
HETATM    2  S1  UNL     1       1.776  -0.596  -0.348  1.00  0.00           S  
HETATM    3  O1  UNL     1       1.825  -2.114  -0.366  1.00  0.00           O  
HETATM    4  O2  UNL     1       2.492  -0.086  -1.542  1.00  0.00           O  
HETATM    5  C2  UNL     1       0.083  -0.165  -0.328  1.00  0.00           C  
HETATM    6  C3  UNL     1      -0.865  -1.030   0.181  1.00  0.00           C  
HETATM    7 CL1  UNL     1      -0.307  -2.588   0.811  1.00  0.00          CL  
HETATM    8  C4  UNL     1      -2.200  -0.683   0.194  1.00  0.00           C  
HETATM    9 CL2  UNL     1      -3.343  -1.833   0.856  1.00  0.00          CL  
HETATM   10  C5  UNL     1      -2.624   0.533  -0.299  1.00  0.00           C  
HETATM   11 CL3  UNL     1      -4.328   0.979  -0.284  1.00  0.00          CL  
HETATM   12  C6  UNL     1      -1.700   1.410  -0.810  1.00  0.00           C  
HETATM   13 CL4  UNL     1      -2.151   2.985  -1.462  1.00  0.00          CL  
HETATM   14  C7  UNL     1      -0.353   1.067  -0.826  1.00  0.00           C  
HETATM   15 CL5  UNL     1       0.871   2.150  -1.468  1.00  0.00          CL  
HETATM   16  H1  UNL     1       1.804   0.247   1.909  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.110  -0.923   1.654  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.326   0.718   0.966  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6    6   14
CONECT    6    7    8
CONECT    8    9   10   10
CONECT   10   11   12
CONECT   12   13   14   14
CONECT   14   15
END
Download

SMILES for HMDB0254664 (Methylsulfonylpentachlorobenzene)

CS(=O)(=O)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl
Download

INCHI for HMDB0254664 (Methylsulfonylpentachlorobenzene)

InChI=1S/C7H3Cl5O2S/c1-15(13,14)7-5(11)3(9)2(8)4(10)6(7)12/h1H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
MethylsulphonylpentachlorobenzeneGenerator
PCPSO2meHMDB
Pentachlorophenyl methyl sulfoneHMDB
Chemical FormulaC7H3Cl5O2S
Average Molecular Weight328.41
Monoisotopic Molecular Weight325.829639
IUPAC Name1,2,3,4,5-pentachloro-6-methanesulfonylbenzene
Traditional Name1,2,3,4,5-pentachloro-6-methanesulfonylbenzene
CAS Registry NumberNot Available
SMILES
CS(=O)(=O)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl
InChI Identifier
InChI=1S/C7H3Cl5O2S/c1-15(13,14)7-5(11)3(9)2(8)4(10)6(7)12/h1H3
InChI KeyVMFKDZZSEHJOSP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonyl compounds
Direct ParentBenzenesulfonyl compounds
Alternative Parents
Substituents
  • Benzenesulfonyl group
  • Halobenzene
  • Chlorobenzene
  • Aryl halide
  • Aryl chloride
  • Sulfonyl
  • Sulfone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organochloride
  • 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 ID103065
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound115187
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 ]