Hydrocortisone sodium phosphate (CHEM019148)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:51:32 UTC
Update Date2016-11-09 01:15:56 UTC
Accession NumberCHEM019148
Identification
Common NameHydrocortisone sodium phosphate
ClassSmall Molecule
DescriptionAn organic sodium salt that is the disodium salt of cortisol phosphate.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Cortisol 21-(disodium phosphate)ChEBI
Cortisol 21-phosphateChEBI
Hydrocortisone 21-sodium phosphateChEBI
Hydrocortisone disodium phosphateChEBI
Hydrocortisone sodium phosphateChEBI
Hydrocortone phosphateChEBI
Sodium hydrocortisone 21-phosphateChEBI
Cortisol 21-(disodium phosphoric acid)Generator
Cortisol 21-phosphoric acidGenerator
Hydrocortisone 21-sodium phosphoric acidGenerator
Hydrocortisone disodium phosphoric acidGenerator
Hydrocortisone sodium phosphoric acidGenerator
Hydrocortone phosphoric acidGenerator
Sodium hydrocortisone 21-phosphoric acidGenerator
Cortisol sodium phosphoric acidGenerator
Disodium;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphoric acidGenerator
Hydrocortisone 21-phosphateMeSH
Chemical FormulaC21H29Na2O8P
Average Molecular Mass486.408 g/mol
Monoisotopic Mass486.140 g/mol
CAS Registry Number6000-74-4
IUPAC Namedisodium (1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-14-[2-(phosphonatooxy)acetyl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one
Traditional Namedisodium cortisol 21-phosphate
SMILES[Na+].[Na+].[H][C@@]12CC[C@](O)(C(=O)COP([O-])([O-])=O)[C@@]1(C)C[C@]([H])(O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
InChI IdentifierInChI=1S/C21H31O8P.2Na/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19;;/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H2,26,27,28);;/q;2*+1/p-2/t14-,15-,16-,18+,19-,20-,21-;;/m0../s1
InChI KeyRYJIRNNXCHOUTQ-OJJGEMKLSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassPregnane steroids
Direct ParentGluco/mineralocorticoids, progestogins and derivatives
Alternative Parents
Substituents
  • Progestogin-skeleton
  • 20-oxosteroid
  • 3-oxo-delta-4-steroid
  • 3-oxosteroid
  • Hydroxysteroid
  • Oxosteroid
  • 11-beta-hydroxysteroid
  • 17-hydroxysteroid
  • 11-hydroxysteroid
  • Delta-4-steroid
  • Glycerone phosphate
  • Cyclohexenone
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Cyclic alcohol
  • Alpha-hydroxy ketone
  • Tertiary alcohol
  • Cyclic ketone
  • Ketone
  • Secondary alcohol
  • Organic alkali metal salt
  • Organic oxide
  • Organic salt
  • Organooxygen compound
  • Organic oxygen compound
  • Organic sodium salt
  • Hydrocarbon derivative
  • Carbonyl group
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic 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 Solubility2.16 g/LALOGPS
logP1.81ALOGPS
logP1.15ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)1.18ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area147.02 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity106.03 m³·mol⁻¹ChemAxon
Polarizability43.57 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000b-0116900000-bd385d5a424161556597Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-054k-0155900000-ae14b0fe57f421df36d6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0553-0293100000-6a0993a711b9a036053cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000900000-11f4b3eba1398754f84fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0000900000-11f4b3eba1398754f84fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0000900000-11f4b3eba1398754f84fSpectrum
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 IDDBSALT001379
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 ID5781
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available