1,4-dihydroxy-2,2,6,6-tetramethylpiperidinium 2-hydroxy-1,2,3-propanetricarboxylate (CHEM045001)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:45:02 UTC
Update Date2026-03-27 00:50:33 UTC
Accession NumberCHEM045001
Identification
Common Name1,4-dihydroxy-2,2,6,6-tetramethylpiperidinium 2-hydroxy-1,2,3-propanetricarboxylate
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC15H25NO8
Average Molecular Mass347.364 g/mol
Monoisotopic Mass347.158 g/mol
CAS Registry NumberNot Available
IUPAC Name2-hydroxy-2-{2-[(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)oxy]-2-oxoethyl}butanedioic acid
Traditional Name2-hydroxy-2-{2-[(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)oxy]-2-oxoethyl}butanedioic acid
SMILESCC1(C)CC(O)CC(C)(C)N1OC(=O)CC(O)(CC(O)=O)C(O)=O
InChI IdentifierInChI=1S/C15H25NO8/c1-13(2)5-9(17)6-14(3,4)16(13)24-11(20)8-15(23,12(21)22)7-10(18)19/h9,17,23H,5-8H2,1-4H3,(H,18,19)(H,21,22)
InChI KeyZAYUYTRZLIIHAR-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTricarboxylic acids and derivatives
Direct ParentTricarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tricarboxylic acid or derivatives
  • Alpha-hydroxy acid
  • Hydroxy acid
  • Piperidine
  • Tertiary alcohol
  • Carboxylic acid salt
  • Secondary alcohol
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Alcohol
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Organic salt
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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 Solubility16.4 g/LALOGPS
logP-0.06ALOGPS
logP-1.1ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)3.69ChemAxon
pKa (Strongest Basic)2.48ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area144.6 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity80.43 m³·mol⁻¹ChemAxon
Polarizability33.3 ųChemAxon
Number of Rings1ChemAxon
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, Positivesplash10-01q9-0339000000-fe77d49c2689a28f1042Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05ox-5910000000-4f2d05e0f0602a63f373Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-6910000000-943ff4e8608267dee204Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f8i-3947000000-97ddcc72039391115c27Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-3932000000-451fa87b5cee3f94c3b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-7920000000-23887cf421ccf587946dSpectrum
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 ID50942843
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available