Dikegulac sodium (CHEM017429)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (25)XML
Record Information
Version1.0
Creation Date2016-05-22 04:20:14 UTC
Update Date2026-04-05 22:46:55 UTC
Accession NumberCHEM017429
Identification
Common NameDikegulac sodium
ClassSmall Molecule
DescriptionDikegulac sodium belongs to the ethers, a subclass of organooxygen compounds within the organic compounds. This organic oxygen compound has the formula C12H17NaO7 and an average molecular weight of 296.25 g/mol.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Sodium (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.0,]dodecane-6-carboxylic acidGenerator
Sodium (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.0²,⁶]dodecane-6-carboxylic acidGenerator
Chemical FormulaC12H17NaO7
Average Molecular Mass296.251 g/mol
Monoisotopic Mass296.087 g/mol
CAS Registry Number52508-35-7
IUPAC NameNot Available
Traditional Namesodium (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.0²,⁶]dodecane-6-carboxylate
SMILES[Na+].[H][C@]12COC(C)(C)O[C@@]1([H])[C@]1([H])OC(C)(C)O[C@@]1(O2)C([O-])=O
InChI IdentifierInChI=1S/C12H18O7.Na/c1-10(2)15-5-6-7(17-10)8-12(16-6,9(13)14)19-11(3,4)18-8;/h6-8H,5H2,1-4H3,(H,13,14);/q;+1/p-1/t6-,7+,8-,12+;/m0./s1
InChI KeyDEWVPZYHFVYXMZ-QCILGFJPSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentKetals
Alternative Parents
Substituents
  • Ketal
  • Meta-dioxane
  • Monosaccharide
  • Meta-dioxolane
  • Tetrahydrofuran
  • Carboxylic acid salt
  • Carboxylic acid derivative
  • Oxacycle
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic alkali metal salt
  • Organoheterocyclic compound
  • Carbonyl group
  • Organic oxide
  • Organic sodium salt
  • Organic salt
  • Hydrocarbon derivative
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
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 Solubility11.3 g/LALOGPS
logP1.33ALOGPS
logP1.12ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)3.05ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area86.28 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity71.55 m³·mol⁻¹ChemAxon
Polarizability26.04 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1490000000-59783c6622e742414437Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000j-2940000000-2c4cffceefeaf58b4b7dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9300000000-8f88e19bd66e57ff6c89Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dj-0790000000-bf4c60b186f6bb0f8b03Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4j-3390000000-7c2c8f3a5e5bc7bdbeb9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9100000000-16b94e23b62f44bf4f18Spectrum
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 LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID65419
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available