ChemFOnt: Showing chemical card for 2-[3-(carboxymethyl)oxiran-2-yl]acetic acid (CFc000138831)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:14:12 UTC

Chemfont ID

CFc000138831

Molecule Identification

Common Name

2-[3-(carboxymethyl)oxiran-2-yl]acetic acid

Definition

SCHEMBL676905 belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. SCHEMBL676905 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆H₈O₅

Average Molecular Weight

160.125

Monoisotopic Molecular Weight

160.037173358

IUPAC Name

2-[3-(carboxymethyl)oxiran-2-yl]acetic acid

Traditional Name

[3-(carboxymethyl)oxiran-2-yl]acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CC1OC1CC(O)=O

InChI Identifier

InChI=1S/C6H8O5/c7-5(8)1-3-4(11-3)2-6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)

InChI Key

FIBBNDJXCAILIJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
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	212 g/L	ALOGPS
logP	0.3	ALOGPS
logP	-0.5	ChemAxon
logS	0.12	ALOGPS
pKa (Strongest Acidic)	3.47	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	87.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	31.95 m³·mol⁻¹	ChemAxon
Polarizability	14.22 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

HMDB0158423

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19849241

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[3-(carboxymethyl)oxiran-2-yl]acetic acid (CFc000138831)

MOL for CFc000138831 (2-[3-(carboxymethyl)oxiran-2-yl]acetic acid)

3D MOL for CFc000138831 (2-[3-(carboxymethyl)oxiran-2-yl]acetic acid)

3D SDF for CFc000138831 (2-[3-(carboxymethyl)oxiran-2-yl]acetic acid)

3D-SDF for CFc000138831 (2-[3-(carboxymethyl)oxiran-2-yl]acetic acid)

PDB for CFc000138831 (2-[3-(carboxymethyl)oxiran-2-yl]acetic acid)

3D PDB for CFc000138831 (2-[3-(carboxymethyl)oxiran-2-yl]acetic acid)

SMILES for CFc000138831 (2-[3-(carboxymethyl)oxiran-2-yl]acetic acid)

INCHI for CFc000138831 (2-[3-(carboxymethyl)oxiran-2-yl]acetic acid)

Structure for CFc000138831 (2-[3-(carboxymethyl)oxiran-2-yl]acetic acid)

3D Structure for CFc000138831 (2-[3-(carboxymethyl)oxiran-2-yl]acetic acid)