Raloxifene hydrochloride (CHEM017415)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:19:24 UTC
Update Date2016-11-09 01:15:35 UTC
Accession NumberCHEM017415
Identification
Common NameRaloxifene hydrochloride
ClassSmall Molecule
DescriptionA hydrochloride salt resulting from the reaction of equimolar amounts of raloxifene and hydrogen chloride.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
6-Hydroxy-2-(p-hydroxyphenyl)benzo(b)thien-3-yl-p-(2-piperidinoethoxy)phenyl ketone, hydrochlorideChEBI
EvistaChEBI
LY 156758Kegg
KeoxifeneMeSH
Raloxifene HCLMeSH
RaloxifeneMeSH
Keoxifene hydrochlorideMeSH
Chemical FormulaC28H28ClNO4S
Average Molecular Mass510.044 g/mol
Monoisotopic Mass509.143 g/mol
CAS Registry Number82640-04-8
IUPAC Name2-(4-hydroxyphenyl)-3-{4-[2-(piperidin-1-yl)ethoxy]benzoyl}-1-benzothiophen-6-ol hydrochloride
Traditional Nameraloxifene hydrochloride
SMILESCl.OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2
InChI IdentifierInChI=1S/C28H27NO4S.ClH/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29;/h4-13,18,30-31H,1-3,14-17H2;1H
InChI KeyBKXVVCILCIUCLG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl-phenylketones
Alternative Parents
Substituents
  • Aryl-phenylketone
  • 3-aroylthiophene
  • Benzothiophene
  • 1-benzothiophene
  • Phenoxy compound
  • Benzoyl
  • Phenol ether
  • Thiophene carboxylic acid or derivatives
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Piperidine
  • Benzenoid
  • Heteroaromatic compound
  • Thiophene
  • Tertiary amine
  • Tertiary aliphatic amine
  • Organoheterocyclic compound
  • Ether
  • Azacycle
  • Organic nitrogen compound
  • Organonitrogen compound
  • Hydrochloride
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • 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 Solubility0.00051 g/LALOGPS
logP5.45ALOGPS
logP5.69ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)8.89ChemAxon
pKa (Strongest Basic)7.95ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area70 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity135.48 m³·mol⁻¹ChemAxon
Polarizability52.32 ųChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-00b9-0111900000-0ba3ff9c0efb00eff51fSpectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0229-4854900000-a999688300fb426f59f4Spectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0229-3643900000-dfe5f1e4ca172343372fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000090000-76203bd76a8d867b7bacSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000090000-76203bd76a8d867b7bacSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0000090000-76203bd76a8d867b7bacSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000090000-bb2d17acaaaa4c4e5107Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000090000-bb2d17acaaaa4c4e5107Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0000090000-bb2d17acaaaa4c4e5107Spectrum
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 IDDBSALT000272
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 LinkRaloxifene
Chemspider IDNot Available
ChEBI ID50740
PubChem Compound ID54900
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10098223
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=11006795
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=11951945
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=21562721
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=22888234
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=22889955
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=23293211
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=24228255
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=25037077
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=25246789
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=25348734