Clopidogrel hydrogen sulfate (CHEM018700)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:27:51 UTC
Update Date2016-11-09 01:15:51 UTC
Accession NumberCHEM018700
Identification
Common NameClopidogrel hydrogen sulfate
ClassSmall Molecule
Description
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Clopidogrel bisulfateChEBI
Clopidogrel hemisulfateChEBI
Clopidogrel hydrogen sulfateChEBI
PlavixChEBI
Clopidogrel sulfate tabletsKegg
Clopidogrel hydrogen sulphateKegg
IsocoverKegg
Clopidogrel bisulfuric acidGenerator
Clopidogrel bisulphateGenerator
Clopidogrel bisulphuric acidGenerator
Clopidogrel hemisulfuric acidGenerator
Clopidogrel hemisulphateGenerator
Clopidogrel hemisulphuric acidGenerator
Clopidogrel hydrogen sulfuric acidGenerator
Clopidogrel hydrogen sulphuric acidGenerator
Clopidogrel sulfuric acid tabletsGenerator
Clopidogrel sulphate tabletsGenerator
Clopidogrel sulphuric acid tabletsGenerator
Clopidogrel sulfuric acidGenerator
Clopidogrel sulphateGenerator
Clopidogrel sulphuric acidGenerator
BMS Brand 2 OF clopidogrel bisulfateMeSH
Clopidogrel besylateMeSH
Clopidogrel-mephaMeSH
ClopidogrelMeSH
Clopidogrel sandozMeSH
Clopidogrel hydrochlorideMeSH
IscoverMeSH
BMS Brand 1 OF clopidogrel bisulfateMeSH
Clopidogrel napadisilateMeSH
Clopidogrel, (+)(S)-isomerMeSH
Clopidogrel sulfateKEGG
Clopidogrel mephaMeSH
Clopidogrel besilateMeSH
Chemical FormulaC16H18ClNO6S2
Average Molecular Mass419.900 g/mol
Monoisotopic Mass419.026 g/mol
CAS Registry Number135046-48-9
IUPAC Namemethyl (2S)-2-(2-chlorophenyl)-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetate; sulfuric acid
Traditional Nameclopidogrel; sulfuric acid
SMILESOS(O)(=O)=O.[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl
InChI IdentifierInChI=1S/C16H16ClNO2S.H2O4S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;1-5(2,3)4/h2-5,7,9,15H,6,8,10H2,1H3;(H2,1,2,3,4)/t15-;/m0./s1
InChI KeyFDEODCTUSIWGLK-RSAXXLAASA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acid esters
Alternative Parents
Substituents
  • Alpha-amino acid ester
  • Thienopyridine
  • Sulfuric acid
  • Halobenzene
  • Aralkylamine
  • Chlorobenzene
  • Pyridine
  • Benzenoid
  • Aryl chloride
  • Monocyclic benzene moiety
  • Aryl halide
  • Organic sulfuric acid or derivatives
  • Methyl ester
  • Thiophene
  • Heteroaromatic compound
  • Tertiary amine
  • Tertiary aliphatic amine
  • Carboxylic acid ester
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Organohalogen compound
  • Amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.012 g/LALOGPS
logP3.84ALOGPS
logP4.03ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)5.14ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.54 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity84.93 m³·mol⁻¹ChemAxon
Polarizability32.77 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0759-2943000000-8ec078846ffbd53dcf2eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000900000-eac5d808575b1a1e97b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000900000-eac5d808575b1a1e97b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0000900000-eac5d808575b1a1e97b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000900000-158837a4088c0a33b663Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0000900000-158837a4088c0a33b663Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0000900000-158837a4088c0a33b663Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDBSALT000029
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID3759
PubChem Compound ID115366
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available