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Showing metabocard for 2-Chloroethyl ethyl sulfide (HMDB0245069)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:10:36 UTC
Update Date2021-09-26 22:53:17 UTC
HMDB IDHMDB0245069
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Chloroethyl ethyl sulfide
Description2-CHLOROETHYL ETHYL SULFIDE, also known as 2-chloroethyl ethyl sulphide or CEES, belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. Based on a literature review very few articles have been published on 2-CHLOROETHYL ETHYL SULFIDE. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-chloroethyl ethyl sulfide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Chloroethyl ethyl sulfide 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 HMDB0245069 (2-Chloroethyl ethyl sulfide)


  Mrv1572004191604092D          

  6  5  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
   -0.7145    0.4125    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
    2.1434    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
Download

3D MOL for HMDB0245069 (2-Chloroethyl ethyl sulfide)

HMDB0245069
     RDKit          3D
2-Chloroethyl ethyl sulfide
 15 14  0  0  0  0  0  0  0  0999 V2000
   -2.0796    0.1411    0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720   -1.0104    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447   -0.5187   -1.3230 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0512    0.7129   -0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025    0.1767    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0423   -1.1419   -0.6080 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019   -0.2744    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109    0.6135    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566    0.8944   -0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -1.8660   -0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -1.2547    0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990    1.1604   -1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.5424   -0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976   -0.1663    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930    0.9912    0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
M  END
Download

3D SDF for HMDB0245069 (2-Chloroethyl ethyl sulfide)


  Mrv1572004191604092D          

  6  5  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
   -0.7145    0.4125    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
    2.1434    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245069

> <DATABASE_NAME>
hmdb

> <SMILES>
CCSCCCl

> <INCHI_IDENTIFIER>
InChI=1S/C4H9ClS/c1-2-6-4-3-5/h2-4H2,1H3

> <INCHI_KEY>
GBNVXYXIRHSYEG-UHFFFAOYSA-N

> <FORMULA>
C4H9ClS

> <MOLECULAR_WEIGHT>
124.63

> <EXACT_MASS>
124.0113492

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
13.48520370857326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-chloro-2-(ethylsulfanyl)ethane

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.8814139116666662

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
33.236000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloroethyl ethyl sulfide

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0245069 (2-Chloroethyl ethyl sulfide)

HMDB0245069
     RDKit          3D
2-Chloroethyl ethyl sulfide
 15 14  0  0  0  0  0  0  0  0999 V2000
   -2.0796    0.1411    0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720   -1.0104    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447   -0.5187   -1.3230 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0512    0.7129   -0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025    0.1767    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0423   -1.1419   -0.6080 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019   -0.2744    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109    0.6135    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566    0.8944   -0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -1.8660   -0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -1.2547    0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990    1.1604   -1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.5424   -0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976   -0.1663    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930    0.9912    0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
M  END
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PDB for HMDB0245069 (2-Chloroethyl ethyl sulfide)

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      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    5 Cl   UNK     0       4.001   0.770   0.000  0.00  0.00          Cl+0
HETATM    6  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    6                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3                                                            
CONECT    6    2    4                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0245069 (2-Chloroethyl ethyl sulfide)

COMPND    HMDB0245069
HETATM    1  C1  UNL     1      -2.080   0.141   0.519  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.172  -1.010   0.072  1.00  0.00           C  
HETATM    3  S1  UNL     1      -0.145  -0.519  -1.323  1.00  0.00           S  
HETATM    4  C3  UNL     1       1.051   0.713  -0.816  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.102   0.177   0.129  1.00  0.00           C  
HETATM    6 CL1  UNL     1       3.042  -1.142  -0.608  1.00  0.00          CL  
HETATM    7  H1  UNL     1      -3.102  -0.274   0.661  1.00  0.00           H  
HETATM    8  H2  UNL     1      -1.711   0.613   1.440  1.00  0.00           H  
HETATM    9  H3  UNL     1      -2.057   0.894  -0.299  1.00  0.00           H  
HETATM   10  H4  UNL     1      -1.787  -1.866  -0.238  1.00  0.00           H  
HETATM   11  H5  UNL     1      -0.556  -1.255   0.963  1.00  0.00           H  
HETATM   12  H6  UNL     1       1.499   1.160  -1.720  1.00  0.00           H  
HETATM   13  H7  UNL     1       0.523   1.542  -0.262  1.00  0.00           H  
HETATM   14  H8  UNL     1       1.598  -0.166   1.063  1.00  0.00           H  
HETATM   15  H9  UNL     1       2.793   0.991   0.417  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3   10   11
CONECT    3    4
CONECT    4    5   12   13
CONECT    5    6   14   15
END
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SMILES for HMDB0245069 (2-Chloroethyl ethyl sulfide)

CCSCCCl
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INCHI for HMDB0245069 (2-Chloroethyl ethyl sulfide)

InChI=1S/C4H9ClS/c1-2-6-4-3-5/h2-4H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-CHLOROETHYL ethyl sulphideGenerator
CEESMeSH
2-Chloroethyl ethyl sulfideMeSH
1-Chloro-2-(ethylsulphanyl)ethaneGenerator
Chemical FormulaC4H9ClS
Average Molecular Weight124.63
Monoisotopic Molecular Weight124.0113492
IUPAC Name1-chloro-2-(ethylsulfanyl)ethane
Traditional Name2-chloroethyl ethyl sulfide
CAS Registry NumberNot Available
SMILES
CCSCCCl
InChI Identifier
InChI=1S/C4H9ClS/c1-2-6-4-3-5/h2-4H2,1H3
InChI KeyGBNVXYXIRHSYEG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassDialkylthioethers
Direct ParentDialkylthioethers
Alternative Parents
Substituents
  • Dialkylthioether
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP1.88ChemAxon
logS-2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity33.24 m³·mol⁻¹ChemAxon
Polarizability13.49 ųChemAxon
Number of Rings0ChemAxon
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]+126.9130932474
DeepCCS[M-H]-124.94430932474
DeepCCS[M-2H]-160.27630932474
DeepCCS[M+Na]+134.88830932474
AllCCS[M+H]+124.232859911
AllCCS[M+H-H2O]+120.132859911
AllCCS[M+NH4]+128.032859911
AllCCS[M+Na]+129.132859911
AllCCS[M-H]-138.932859911
AllCCS[M+Na-2H]-143.632859911
AllCCS[M+HCOO]-148.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Chloroethyl ethyl sulfideCCSCCCl1289.9Standard polar33892256
2-Chloroethyl ethyl sulfideCCSCCCl881.7Standard non polar33892256
2-Chloroethyl ethyl sulfideCCSCCCl915.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Chloroethyl ethyl sulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-01t9-9000000000-7a4b7b0f3687105f84fa2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Chloroethyl ethyl sulfide 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 - 2-Chloroethyl ethyl sulfide 10V, Positive-QTOFsplash10-01t9-9800000000-08466429af28e1019ff02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloroethyl ethyl sulfide 20V, Positive-QTOFsplash10-03fr-9200000000-1ef1f539451829e22eb72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloroethyl ethyl sulfide 40V, Positive-QTOFsplash10-03fr-9000000000-57b2018e0c37ffa05bb22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloroethyl ethyl sulfide 10V, Negative-QTOFsplash10-03di-9100000000-7dcf446826f6d99e0f032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloroethyl ethyl sulfide 20V, Negative-QTOFsplash10-03di-9000000000-c4bb3ce02b748f5963f92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloroethyl ethyl sulfide 40V, Negative-QTOFsplash10-03di-9000000000-df1aa56c38406ea84dc82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloroethyl ethyl sulfide 10V, Positive-QTOFsplash10-03di-9000000000-b98dc8c47b8ada7cd12a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloroethyl ethyl sulfide 20V, Positive-QTOFsplash10-03di-9000000000-df055b9198e4b9bb0dae2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloroethyl ethyl sulfide 40V, Positive-QTOFsplash10-03di-9000000000-2a7fc28d871e42388dad2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloroethyl ethyl sulfide 10V, Negative-QTOFsplash10-03e9-9000000000-8d17d1a553d93caeb25f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloroethyl ethyl sulfide 20V, Negative-QTOFsplash10-0bt9-9000000000-113d9fb51a918453d4ad2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chloroethyl ethyl sulfide 40V, Negative-QTOFsplash10-001i-9000000000-afab99f1cdbd9366be402021-10-12Wishart 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 ID12210
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12733
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 ]