Morphine sulfate pentahydrate (CHEM020131)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:49:24 UTC
Update Date2016-11-09 01:16:08 UTC
Accession NumberCHEM020131
Identification
Common NameMorphine sulfate pentahydrate
ClassSmall Molecule
Description
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Astramorph PFChEBI
AvinzaChEBI
DepoDurChEBI
Di(morphine) dihydrogen sulfate pentahydrateChEBI
Duramorph PFChEBI
KadianChEBI
m-EslonChEBI
Morphine extra-forteChEBI
Morphine forteChEBI
Morphine h.pChEBI
Morphine sulfate hydrateChEBI
MS ContinChEBI
Oramorph SRChEBI
StatexChEBI
Astramor PHKegg
Di(morphine) dihydrogen sulfuric acid pentahydric acidGenerator
Di(morphine) dihydrogen sulphate pentahydrateGenerator
Di(morphine) dihydrogen sulphuric acid pentahydric acidGenerator
Morphine sulfuric acid hydric acidGenerator
Morphine sulphate hydrateGenerator
Morphine sulphuric acid hydric acidGenerator
Morphine sulfuric acid pentahydric acidGenerator
Morphine sulphate pentahydrateGenerator
Morphine sulphuric acid pentahydric acidGenerator
(4R,4Ar,7S,7ar,12BS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;sulfate;pentahydrateGenerator
(4R,4Ar,7S,7ar,12BS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;sulfuric acid;pentahydric acidGenerator
(4R,4Ar,7S,7ar,12BS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;sulphate;pentahydrateGenerator
(4R,4Ar,7S,7ar,12BS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;sulphuric acid;pentahydric acidGenerator
Chloride, morphineMeSH
Morphine sulfate (2:1), pentahydrateMeSH
MorphineMeSH
Morphine chlorideMeSH
DuramorphMeSH
MorphiaMeSH
Morphine sulfateMeSH
Contin, MSMeSH
Morphine sulfate (2:1), anhydrousMeSH
Sulfate, morphineMeSH
Chemical FormulaC34H50N2O15S
Average Molecular Mass758.830 g/mol
Monoisotopic Mass758.293 g/mol
CAS Registry Number6211-15-0
IUPAC Namebis((1S,5R,13R,14S,17R)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,15-tetraene-10,14-diol) sulfuric acid pentahydrate
Traditional Namebis(morph) sulfuric acid pentahydrate
SMILESO.O.O.O.O.OS(O)(=O)=O.[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@]2([H])O.[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@]2([H])O
InChI IdentifierInChI=1S/2C17H19NO3.H2O4S.5H2O/c2*1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-5(2,3)4;;;;;/h2*2-5,10-11,13,16,19-20H,6-8H2,1H3;(H2,1,2,3,4);5*1H2/t2*10-,11+,13-,16-,17-;;;;;;/m00....../s1
InChI KeyGRVOTVYEFDAHCL-RTSZDRIGSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassMorphinans
Sub ClassNot Available
Direct ParentMorphinans
Alternative Parents
Substituents
  • Morphinan
  • Phenanthrene
  • Tetralin
  • Coumaran
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Sulfuric acid
  • Aralkylamine
  • Piperidine
  • Benzenoid
  • Organic sulfuric acid or derivatives
  • Secondary alcohol
  • Tertiary aliphatic amine
  • Tertiary amine
  • Organoheterocyclic compound
  • Ether
  • Azacycle
  • Oxacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkNot Available
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 Solubility10.2 g/LALOGPS
logP0.99ALOGPS
logP0.9ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)10.26ChemAxon
pKa (Strongest Basic)9.12ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.93 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity80.12 m³·mol⁻¹ChemAxon
Polarizability30.01 ųChemAxon
Number of Rings10ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000900-8136cc8e851f52224b88Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000900-8136cc8e851f52224b88Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0000000900-8136cc8e851f52224b88Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000000900-1e29a134877d1450af6dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000000900-1e29a134877d1450af6dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0000000900-1e29a134877d1450af6dSpectrum
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 IDDBSALT001986
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 ID50731
PubChem Compound ID6321225
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available