Record Information
Version1.0
Creation Date2016-05-27 01:53:47 UTC
Update Date2016-11-09 01:22:37 UTC
Accession NumberCHEM042176
Identification
Common Namecyclic- 3,4-O-oxalyl-L-threonate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
2-(5,6-Dioxo-1,4-dioxan-2-yl)-2-hydroxyacetic acidGenerator
3,4-Cyclic oxalyl theronolactoneMetaCyc
Cyclic- 3,4-O-oxalyl-L-threonic acidGenerator
Chemical FormulaC6H5O7
Average Molecular Mass189.100 g/mol
Monoisotopic Mass189.004 g/mol
CAS Registry NumberNot Available
IUPAC Name2-(5,6-dioxo-1,4-dioxan-2-yl)-2-hydroxyacetate
Traditional Name2-(5,6-dioxo-1,4-dioxan-2-yl)-2-hydroxyacetate
SMILESOC(C1COC(=O)C(=O)O1)C([O-])=O
InChI IdentifierInChI=1S/C6H6O7/c7-3(4(8)9)2-1-12-5(10)6(11)13-2/h2-3,7H,1H2,(H,8,9)/p-1
InChI KeyFTDFTFXOJYXVTH-UHFFFAOYSA-M
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
  • Para-dioxane
  • Carboxylic acid ester
  • Lactone
  • Secondary alcohol
  • Carboxylic acid
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxide
  • Organooxygen compound
  • Alcohol
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic anion
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic 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 Solubility197 g/LALOGPS
logP-1.1ALOGPS
logP-0.62ChemAxon
logS-0.02ALOGPS
pKa (Strongest Acidic)2.91ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area112.96 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.64 m³·mol⁻¹ChemAxon
Polarizability14.14 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, Negativesplash10-00dl-4900000000-c3bc7bcb8b0ebc4cce19Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00xs-3900000000-ad64e835728ab5054186Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fu-9000000000-68f73fbd48373e638129Spectrum
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 IDHMDB0304308
FooDB IDFDB030761
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 ID90658084
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available