ChemFOnt: Showing chemical card for 2-(carboxymethyl)oxirane-2,3-dicarboxylic acid (CFc000135555)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:08:34 UTC

Chemfont ID

CFc000135555

Molecule Identification

Common Name

2-(carboxymethyl)oxirane-2,3-dicarboxylic acid

Definition

2-(carboxymethyl)oxirane-2,3-dicarboxylic Acid belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Based on a literature review very few articles have been published on 2-(carboxymethyl)oxirane-2,3-dicarboxylic Acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(Carboxymethyl)oxirane-2,3-dicarboxylate	Generator
Epoxytricarballylate	Generator

Chemical Formula

C₆H₆O₇

Average Molecular Weight

190.107

Monoisotopic Molecular Weight

190.011352533

IUPAC Name

2-(carboxymethyl)oxirane-2,3-dicarboxylic acid

Traditional Name

2-(carboxymethyl)oxirane-2,3-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CC1(OC1C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C6H6O7/c7-2(8)1-6(5(11)12)3(13-6)4(9)10/h3H,1H2,(H,7,8)(H,9,10)(H,11,12)

InChI Key

NEDLLNIZNWRDMG-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.

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
Oxirane carboxylic acid or derivatives
Oxirane carboxylic acid
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	220 g/L	ALOGPS
logP	0.05	ALOGPS
logP	-0.88	ChemAxon
logS	0.06	ALOGPS
pKa (Strongest Acidic)	3.23	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	124.43 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	33.45 m³·mol⁻¹	ChemAxon
Polarizability	14.84 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0155147

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3713835

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4518556

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(carboxymethyl)oxirane-2,3-dicarboxylic acid (CFc000135555)

MOL for CFc000135555 (2-(carboxymethyl)oxirane-2,3-dicarboxylic acid)

3D MOL for CFc000135555 (2-(carboxymethyl)oxirane-2,3-dicarboxylic acid)

3D SDF for CFc000135555 (2-(carboxymethyl)oxirane-2,3-dicarboxylic acid)

3D-SDF for CFc000135555 (2-(carboxymethyl)oxirane-2,3-dicarboxylic acid)

PDB for CFc000135555 (2-(carboxymethyl)oxirane-2,3-dicarboxylic acid)

3D PDB for CFc000135555 (2-(carboxymethyl)oxirane-2,3-dicarboxylic acid)

SMILES for CFc000135555 (2-(carboxymethyl)oxirane-2,3-dicarboxylic acid)

INCHI for CFc000135555 (2-(carboxymethyl)oxirane-2,3-dicarboxylic acid)

Structure for CFc000135555 (2-(carboxymethyl)oxirane-2,3-dicarboxylic acid)

3D Structure for CFc000135555 (2-(carboxymethyl)oxirane-2,3-dicarboxylic acid)