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Showing metabocard for 3,5-Dichlorophenyl methyl sulphone (HMDB0246053)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:05:37 UTC
Update Date2021-09-26 22:54:53 UTC
HMDB IDHMDB0246053
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,5-Dichlorophenyl methyl sulphone
Description3,5-Dichlorophenyl methyl sulphone, also known as 3,5-DCPMS, 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 3,5-Dichlorophenyl methyl sulphone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,5-dichlorophenyl methyl sulphone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,5-Dichlorophenyl methyl sulphone 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 HMDB0246053 (3,5-Dichlorophenyl methyl sulphone)


  Mrv1652309112101052D          

 12 12  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   -0.4125    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
  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
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
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3D MOL for HMDB0246053 (3,5-Dichlorophenyl methyl sulphone)

HMDB0246053
     RDKit          3D
3,5-Dichlorophenyl methyl sulphone
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.7179    0.3369   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -0.3370    0.7643 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.0395   -1.8109    0.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9845    0.3079    2.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491   -0.1889    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287    0.9626    0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9530    1.1179    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8027    2.5692    0.8458 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6206    0.1355   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9400   -1.0101   -0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314   -2.2382   -1.5734 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989   -1.1843   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211   -0.2732   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7996    0.3114   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700    1.3828   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567    1.7638    1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6656    0.2422   -0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979   -2.0877   -0.6655 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
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  6 16  1  0
  9 17  1  0
 12 18  1  0
M  END
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3D SDF for HMDB0246053 (3,5-Dichlorophenyl methyl sulphone)


  Mrv1652309112101052D          

 12 12  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   -0.4125    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
  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
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246053

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(=O)(=O)C1=CC(Cl)=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6Cl2O2S/c1-12(10,11)7-3-5(8)2-6(9)4-7/h2-4H,1H3

> <INCHI_KEY>
QIYHQTUAQZMJGS-UHFFFAOYSA-N

> <FORMULA>
C7H6Cl2O2S

> <MOLECULAR_WEIGHT>
225.08

> <EXACT_MASS>
223.946556

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
19.81340539514446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dichloro-5-methanesulfonylbenzene

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
2.0216437109999994

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.667097189354013

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
49.6712

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dichloro-5-methanesulfonylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246053 (3,5-Dichlorophenyl methyl sulphone)

HMDB0246053
     RDKit          3D
3,5-Dichlorophenyl methyl sulphone
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.7179    0.3369   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -0.3370    0.7643 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.0395   -1.8109    0.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9845    0.3079    2.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491   -0.1889    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287    0.9626    0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9530    1.1179    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8027    2.5692    0.8458 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6206    0.1355   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9400   -1.0101   -0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314   -2.2382   -1.5734 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989   -1.1843   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211   -0.2732   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7996    0.3114   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700    1.3828   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567    1.7638    1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6656    0.2422   -0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979   -2.0877   -0.6655 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
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  6 16  1  0
  9 17  1  0
 12 18  1  0
M  END
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PDB for HMDB0246053 (3,5-Dichlorophenyl methyl sulphone)

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  -0.770   0.000  0.00  0.00          Cl+0
HETATM   12 Cl   UNK     0       4.001  -0.770   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                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9                                                            
CONECT   12    7                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0246053 (3,5-Dichlorophenyl methyl sulphone)

COMPND    HMDB0246053
HETATM    1  C1  UNL     1       2.718   0.337  -0.533  1.00  0.00           C  
HETATM    2  S1  UNL     1       1.714  -0.337   0.764  1.00  0.00           S  
HETATM    3  O1  UNL     1       2.040  -1.811   0.866  1.00  0.00           O  
HETATM    4  O2  UNL     1       1.984   0.308   2.089  1.00  0.00           O  
HETATM    5  C2  UNL     1       0.049  -0.189   0.331  1.00  0.00           C  
HETATM    6  C3  UNL     1      -0.629   0.963   0.702  1.00  0.00           C  
HETATM    7  C4  UNL     1      -1.953   1.118   0.377  1.00  0.00           C  
HETATM    8 CL1  UNL     1      -2.803   2.569   0.846  1.00  0.00          CL  
HETATM    9  C5  UNL     1      -2.621   0.136  -0.319  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.940  -1.010  -0.686  1.00  0.00           C  
HETATM   11 CL2  UNL     1      -2.831  -2.238  -1.573  1.00  0.00          CL  
HETATM   12  C7  UNL     1      -0.599  -1.184  -0.365  1.00  0.00           C  
HETATM   13  H1  UNL     1       2.521  -0.273  -1.440  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.800   0.311  -0.288  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.470   1.383  -0.771  1.00  0.00           H  
HETATM   16  H4  UNL     1      -0.157   1.764   1.248  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.666   0.242  -0.584  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.098  -2.088  -0.665  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6    6   12
CONECT    6    7   16
CONECT    7    8    9    9
CONECT    9   10   17
CONECT   10   11   12   12
CONECT   12   18
END
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SMILES for HMDB0246053 (3,5-Dichlorophenyl methyl sulphone)

CS(=O)(=O)C1=CC(Cl)=CC(Cl)=C1
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INCHI for HMDB0246053 (3,5-Dichlorophenyl methyl sulphone)

InChI=1S/C7H6Cl2O2S/c1-12(10,11)7-3-5(8)2-6(9)4-7/h2-4H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,5-Dichlorophenyl methyl sulfoneGenerator
3,5-DCPMSHMDB
Chemical FormulaC7H6Cl2O2S
Average Molecular Weight225.08
Monoisotopic Molecular Weight223.946556
IUPAC Name1,3-dichloro-5-methanesulfonylbenzene
Traditional Name1,3-dichloro-5-methanesulfonylbenzene
CAS Registry NumberNot Available
SMILES
CS(=O)(=O)C1=CC(Cl)=CC(Cl)=C1
InChI Identifier
InChI=1S/C7H6Cl2O2S/c1-12(10,11)7-3-5(8)2-6(9)4-7/h2-4H,1H3
InChI KeyQIYHQTUAQZMJGS-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
  • 1,3-dichlorobenzene
  • 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 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
logP2.02ALOGPS
logP2.02ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)19.67ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity49.67 m³·mol⁻¹ChemAxon
Polarizability19.81 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+136.16830932474
DeepCCS[M-H]-133.75330932474
DeepCCS[M-2H]-169.24330932474
DeepCCS[M+Na]+143.73830932474
AllCCS[M+H]+141.832859911
AllCCS[M+H-H2O]+137.732859911
AllCCS[M+NH4]+145.532859911
AllCCS[M+Na]+146.632859911
AllCCS[M-H]-133.032859911
AllCCS[M+Na-2H]-134.032859911
AllCCS[M+HCOO]-135.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,5-Dichlorophenyl methyl sulphoneCS(=O)(=O)C1=CC(Cl)=CC(Cl)=C12284.1Standard polar33892256
3,5-Dichlorophenyl methyl sulphoneCS(=O)(=O)C1=CC(Cl)=CC(Cl)=C11573.7Standard non polar33892256
3,5-Dichlorophenyl methyl sulphoneCS(=O)(=O)C1=CC(Cl)=CC(Cl)=C11670.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Dichlorophenyl methyl sulphone GC-MS (Non-derivatized) - 70eV, Positivesplash10-05bb-3790000000-46da54aa4c72016988582021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Dichlorophenyl methyl sulphone 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 - 3,5-Dichlorophenyl methyl sulphone 10V, Positive-QTOFsplash10-00di-0090000000-73f7382cd7ddd39b12342021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dichlorophenyl methyl sulphone 20V, Positive-QTOFsplash10-00di-0090000000-73f7382cd7ddd39b12342021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dichlorophenyl methyl sulphone 40V, Positive-QTOFsplash10-03mi-9730000000-c15acbd04598ee059e872021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dichlorophenyl methyl sulphone 10V, Negative-QTOFsplash10-00di-0090000000-5b2e1af4f5606b3062e92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dichlorophenyl methyl sulphone 20V, Negative-QTOFsplash10-00di-0090000000-5b2e1af4f5606b3062e92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dichlorophenyl methyl sulphone 40V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-10-12Wishart 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 ID81108
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound89855
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 ]