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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:21:18 UTC
Update Date2021-09-26 23:01:46 UTC
HMDB IDHMDB0250350
Secondary Accession NumbersNone
Metabolite Identification
Common NameClomethiazole
DescriptionClomethiazole, also known as distraneurine, belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. 4,5-disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 4 and 5 only. Based on a literature review a significant number of articles have been published on Clomethiazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Clomethiazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Clomethiazole 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
Synonyms
ValueSource
DistraneurineKegg
DistraneurinMeSH
ChlormethiazoleMeSH
ClomethiazoleMeSH
Chemical FormulaC6H8ClNS
Average Molecular Weight161.65
Monoisotopic Molecular Weight161.0065981
IUPAC Name5-(2-chloroethyl)-4-methyl-1,3-thiazole
Traditional Namechlormethiazole
CAS Registry NumberNot Available
SMILES
CC1=C(CCCl)SC=N1
InChI Identifier
InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3
InChI KeyPCLITLDOTJTVDJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. 4,5-Disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 4 and 5 only.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent4,5-disubstituted thiazoles
Alternative Parents
Substituents
  • 4,5-disubstituted 1,3-thiazole
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl chloride
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
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
logP2.47ALOGPS
logP1.77ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)3.18ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.37 m³·mol⁻¹ChemAxon
Polarizability16.14 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]+136.13130932474
DeepCCS[M-H]-132.80530932474
DeepCCS[M-2H]-169.75130932474
DeepCCS[M+Na]+144.74830932474
AllCCS[M+H]+130.532859911
AllCCS[M+H-H2O]+126.132859911
AllCCS[M+NH4]+134.732859911
AllCCS[M+Na]+135.932859911
AllCCS[M-H]-133.232859911
AllCCS[M+Na-2H]-135.432859911
AllCCS[M+HCOO]-137.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ClomethiazoleCC1=C(CCCl)SC=N11822.5Standard polar33892256
ClomethiazoleCC1=C(CCCl)SC=N11217.4Standard non polar33892256
ClomethiazoleCC1=C(CCCl)SC=N11259.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Clomethiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-03fr-7900000000-a3ee01e2bb1895c8339c2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Clomethiazole 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 - Clomethiazole 10V, Positive-QTOFsplash10-03di-1900000000-bbeccf626fd95683eaa82016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clomethiazole 20V, Positive-QTOFsplash10-03di-0900000000-c6c71c20e7a3bb8b55f32016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clomethiazole 40V, Positive-QTOFsplash10-03di-9200000000-07e8c61bfdf3a67d23722016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clomethiazole 10V, Negative-QTOFsplash10-0a4i-1900000000-54916f1babb5c383866c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clomethiazole 20V, Negative-QTOFsplash10-0ac0-3900000000-1afac5d2a2f7e0ef451a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clomethiazole 40V, Negative-QTOFsplash10-06dm-9200000000-40b7d8f1422298c3e5362016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clomethiazole 10V, Negative-QTOFsplash10-0a4i-0900000000-b2f7929697599d00d78c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clomethiazole 20V, Negative-QTOFsplash10-001i-9300000000-2ffd526923c75a3910592021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clomethiazole 40V, Negative-QTOFsplash10-0a4i-9000000000-6ccd6a4c98af1bf674672021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clomethiazole 10V, Positive-QTOFsplash10-03fr-1900000000-517fcaf4cd4b3ae637052021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clomethiazole 20V, Positive-QTOFsplash10-0bt9-5900000000-7b5f96a5afb01cd2bdd32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clomethiazole 40V, Positive-QTOFsplash10-004r-9200000000-8da2ddcdba7d555bf0182021-10-12Wishart 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 IDDB06470
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10327
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkClomethiazole
METLIN IDNot Available
PubChem Compound10783
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 ]