Picosulfate sodium (CHEM019898)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:36:39 UTC
Update Date2016-11-09 01:16:05 UTC
Accession NumberCHEM019898
Identification
Common NamePicosulfate sodium
ClassSmall Molecule
DescriptionSodium picosulfate (INN, also known as sodium picosulphate) is a contact stimulant laxative used as a treatment for constipation or to prepare the large bowel before colonoscopy or surgery. It is sold under the trade names Sodipic Picofast, Laxoberal, Laxoberon, Purg-Odan, Picolax, Guttalax, Namilax, Pico-Salax, PicoPrep, and Prepopik, among others.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Sodium picosulfuric acidGenerator
Sodium picosulphateGenerator
Sodium picosulphuric acidGenerator
4,4'-(2-Picolylidene)bisphenylsulfuric acidMeSH
4,4'-(Picoliliden)-bis-phenylsulphateMeSH
PicolaxMeSH
PicosulfolMeSH
PicoprepMeSH
Picosulfate sodiumMeSH
LaxoberalMeSH
LA-391Da-1773Sodium picosulfateChEMBL
LA-391Da-1773Sodium picosulfuric acidGenerator
LA-391Da-1773Sodium picosulphateGenerator
LA-391Da-1773Sodium picosulphuric acidGenerator
Disodium 4-[(pyridin-2-yl)[4-(sulfonatooxy)phenyl]methyl]phenyl sulfuric acidGenerator
Disodium 4-[(pyridin-2-yl)[4-(sulphonatooxy)phenyl]methyl]phenyl sulphateGenerator
Disodium 4-[(pyridin-2-yl)[4-(sulphonatooxy)phenyl]methyl]phenyl sulphuric acidGenerator
Chemical FormulaC18H13NNa2O8S2
Average Molecular Mass481.400 g/mol
Monoisotopic Mass480.988 g/mol
CAS Registry Number10040-45-6
IUPAC Namedisodium 4-[(pyridin-2-yl)[4-(sulfonatooxy)phenyl]methyl]phenyl sulfate
Traditional Namedisodium 4-{pyridin-2-yl[4-(sulfonatooxy)phenyl]methyl}phenyl sulfate
SMILES[Na+].[Na+].[O-]S(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS([O-])(=O)=O)C=C1)C1=CC=CC=N1
InChI IdentifierInChI=1S/C18H15NO8S2.2Na/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25;;/h1-12,18H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2
InChI KeyGOZDTZWAMGHLDY-UHFFFAOYSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Phenylsulfate
  • Arylsulfate
  • Phenoxy compound
  • Pyridine
  • Sulfuric acid monoester
  • Sulfate-ester
  • Sulfuric acid ester
  • Organic sulfuric acid or derivatives
  • Heteroaromatic compound
  • Azacycle
  • Organic alkali metal salt
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic salt
  • Organic oxygen compound
  • Organic sodium salt
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.016 g/LALOGPS
logP1.36ALOGPS
logP-1.5ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)-2.5ChemAxon
pKa (Strongest Basic)4.08ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area145.75 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity99.59 m³·mol⁻¹ChemAxon
Polarizability39.76 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000900000-74866b426f6ee4b49e3dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0100900000-6bd281585ad14f1e5c20Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fbj-3298300000-9cc1b8f9bf44b7bed18dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000900000-8ac5384f2caeb6261e3aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0000900000-8ac5384f2caeb6261e3aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0000900000-8ac5384f2caeb6261e3aSpectrum
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 IDDBSALT001831
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 LinkSodium picosulfate
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID68654
Kegg Compound IDC13072
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available