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Record Information
Version4.0
Creation Date2012-09-06 15:00:28 UTC
Update Date2017-09-27 08:27:27 UTC
HMDB IDHMDB0013922
Secondary Accession Numbers
  • HMDB13922
Metabolite Identification
Common Name2-Chloroticlopidine
Description2-Chloroticlopidine is only found in individuals that have used or taken Ticlopidine. 2-Chloroticlopidine is a metabolite of Ticlopidine. 2-chloroticlopidine belongs to the family of Thienopyridines. These are heterocyclic compounds containing a thiophene ring fused to a pyridine ring.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC14H13Cl2NS
Average Molecular Weight298.231
Monoisotopic Molecular Weight297.014575525
IUPAC Name2-chloro-5-[(2-chlorophenyl)methyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine
Traditional Name2-chloro-5-[(2-chlorophenyl)methyl]-4H,6H,7H-thieno[3,2-c]pyridine
CAS Registry NumberNot Available
SMILES
ClC1=CC2=C(CCN(CC3=CC=CC=C3Cl)C2)S1
InChI Identifier
InChI=1S/C14H13Cl2NS/c15-12-4-2-1-3-10(12)8-17-6-5-13-11(9-17)7-14(16)18-13/h1-4,7H,5-6,8-9H2
InChI KeyINYHLAYOOFHUNE-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as thienopyridines. These are heterocyclic compounds containing a thiophene ring fused to a pyridine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassThienopyridines
Direct ParentThienopyridines
Alternative Parents
Substituents
  • Thienopyridine
  • Benzylamine
  • Phenylmethylamine
  • 2,3,5-trisubstituted thiophene
  • Chlorobenzene
  • Halobenzene
  • Aralkylamine
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Pyridine
  • Benzenoid
  • Heteroaromatic compound
  • Thiophene
  • Tertiary amine
  • Tertiary aliphatic amine
  • Azacycle
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic nitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological Location:

  Subcellular:

  Biofluid and excreta:

  Organ and components:

Source:

Role

Biological role:

Industrial application:

  Pharmaceutical industry:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0074 g/LALOGPS
logP4.93ALOGPS
logP4.97ChemAxon
logS-4.6ALOGPS
pKa (Strongest Basic)6.38ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity78.29 m³·mol⁻¹ChemAxon
Polarizability30.4 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0190000000-6048c9d9bb5fffe75c7dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000t-0950000000-dca99f7717c0ab615e38View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-1910000000-782831ffc79a2c0b488aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-beba629b2f464cd9625aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0190000000-dcf5f8a8e0287cc66ee5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-07ji-5490000000-a9fc0619032832d94d5eView in MoNA
Biological Properties
Cellular Locations
  • Extracellular
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
NameSMPDB/PathwhizKEGG
No entries found
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry details
UrineExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDDBMET00091
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
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
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available