Estramustine phosphate sodium (CHEM020169)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:51:59 UTC
Update Date2016-11-09 01:16:08 UTC
Accession NumberCHEM020169
Identification
Common NameEstramustine phosphate sodium
ClassSmall Molecule
DescriptionAn organic sodium salt which is the disodium salt of estramustine phosphate.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
EmcytChEBI
EstracytChEBI
Estradiol 3-(bis(2-chloroethyl)carbamate) 17-(dihydrogen phosphate), disodium saltChEBI
Estramustine phosphate disodiumChEBI
Estradiol 3-(bis(2-chloroethyl)carbamic acid) 17-(dihydrogen phosphoric acid), disodium saltGenerator
Estramustine phosphoric acid disodiumGenerator
Estramustine sodium phosphoric acidGenerator
Disodium;[(8R,9S,13S,14S,17S)-3-[bis(2-chloroethyl)carbamoyloxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] phosphoric acidGenerator
Estramustin phosphateMeSH
Phosphate sodium, estramustineMeSH
Estramustine phosphate sodiumMeSH
Phosphate, estramustinMeSH
leo 275MeSH
EstramustinphosphateMeSH
EstramustineMeSH
leo-275MeSH
Estramustine phosphoric acid sodiumGenerator
Chemical FormulaC23H30Cl2NNa2O6P
Average Molecular Mass564.350 g/mol
Monoisotopic Mass563.098 g/mol
CAS Registry Number52205-73-9
IUPAC Namedisodium (1S,10R,11S,14S,15S)-5-{[bis(2-chloroethyl)carbamoyl]oxy}-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-yl phosphate
Traditional Namedisodium (1S,10R,11S,14S,15S)-5-{[bis(2-chloroethyl)carbamoyl]oxy}-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-yl phosphate
SMILES[Na+].[Na+].[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(OC(=O)N(CCCl)CCCl)=CC=C4[C@@]3([H])CC[C@]12C)OP([O-])([O-])=O
InChI IdentifierInChI=1S/C23H32Cl2NO6P.2Na/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30;;/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30);;/q;2*+1/p-2/t18-,19-,20+,21+,23+;;/m1../s1
InChI KeyIIUMCNJTGSMNRO-VVSKJQCTSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassEstrane steroids
Direct ParentEstrane steroids
Alternative Parents
Substituents
  • Estrane-skeleton
  • Phenanthrene
  • Tetralin
  • Nitrogen mustard
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Benzenoid
  • Carbamic acid ester
  • Carbonic acid derivative
  • Organic metal halide
  • Organic alkali metal salt
  • Organic salt
  • Hydrocarbon derivative
  • Organic oxide
  • Organic sodium salt
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organopnictogen compound
  • Organohalogen compound
  • Alkyl chloride
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Alkyl halide
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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 Solubility0.0008 g/LALOGPS
logP4.95ALOGPS
logP4.98ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area101.96 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity124.84 m³·mol⁻¹ChemAxon
Polarizability53.25 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dl-0931640000-ec06da457a504e9b1440Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-2910000000-b607874aa357a2998694Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-6900000000-636ccd34cf54f17e65eaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000090000-4bf84664c8dba755ec41Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0000090000-4bf84664c8dba755ec41Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0000090000-4bf84664c8dba755ec41Spectrum
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 IDNot Available
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 LinkEstramustine phosphate
Chemspider IDNot Available
ChEBI ID31562
PubChem Compound ID444000
Kegg Compound IDC13031
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=20724808