ContaminantDB: cyclic-2,3-O-oxalyl-L-threonate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-27 01:53:49 UTC

Update Date

2016-11-09 01:22:37 UTC

Accession Number

CHEM042177

Identification

Common Name

cyclic-2,3-O-oxalyl-L-threonate

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(Hydroxymethyl)-5,6-dioxo-1,4-dioxane-2-carboxylic acid	Generator
2,3-Cyclic oxalyl theronolactone	MetaCyc
Cyclic-2,3-O-oxalyl-L-threonic acid	Generator

Chemical Formula

C₆H₅O₇

Average Molecular Mass

189.100 g/mol

Monoisotopic Mass

189.004 g/mol

CAS Registry Number

Not Available

IUPAC Name

3-(hydroxymethyl)-5,6-dioxo-1,4-dioxane-2-carboxylate

Traditional Name

3-(hydroxymethyl)-5,6-dioxo-1,4-dioxane-2-carboxylate

SMILES

OCC1OC(=O)C(=O)OC1C([O-])=O

InChI Identifier

InChI=1S/C6H6O7/c7-1-2-3(4(8)9)13-6(11)5(10)12-2/h2-3,7H,1H2,(H,8,9)/p-1

InChI Key

NKBSFRFTBUHMJF-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Para-dioxane
Carboxylic acid ester
Lactone
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Alcohol
Organic anion
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

a small molecule (CPD-13914 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	170 g/L	ALOGPS
logP	-1	ALOGPS
logP	-0.62	ChemAxon
logS	-0.09	ALOGPS
pKa (Strongest Acidic)	2.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	112.96 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	44.64 m³·mol⁻¹	ChemAxon
Polarizability	14.48 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-006x-1900000000-3b00f718026dd878165a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00xs-3900000000-16f5a6683e3bf75b7550	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9300000000-2eb54d8b9682ad63b74b	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0304309

FooDB ID

FDB030762

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

90659383

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

cyclic-2,3-O-oxalyl-L-threonate (CHEM042177)

Structure for CHEM042177: cyclic-2,3-O-oxalyl-L-threonate