ChemFOnt: Showing chemical card for 2-Methoxypropane-1,2,3-tricarboxylic acid (CFc000224745)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:47:30 UTC

Chemfont ID

CFc000224745

Molecule Identification

Common Name

2-Methoxypropane-1,2,3-tricarboxylic acid

Definition

2-Methoxypropane-1,2,3-tricarboxylic 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-Methoxypropane-1,2,3-tricarboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methoxypropane-1,2,3-tricarboxylate	Generator

Chemical Formula

C₇H₁₀O₇

Average Molecular Weight

206.15

Monoisotopic Molecular Weight

206.042652662

IUPAC Name

2-methoxypropane-1,2,3-tricarboxylic acid

Traditional Name

2-methoxypropane-1,2,3-tricarboxylic acid

CAS Registry Number

Not Available

SMILES

COC(CC(O)=O)(CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C7H10O7/c1-14-7(6(12)13,2-4(8)9)3-5(10)11/h2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)

InChI Key

PCQLOXBORLRAOT-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
Ether
Dialkyl ether
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	178 g/L	ALOGPS
logP	-0.73	ALOGPS
logP	-0.68	ChemAxon
logS	-0.06	ALOGPS
pKa (Strongest Acidic)	3.18	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	40.38 m³·mol⁻¹	ChemAxon
Polarizability	17.42 Å³	ChemAxon
Number of Rings	0	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

HMDB0245209

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

35783945

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15788107

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Methoxypropane-1,2,3-tricarboxylic acid (CFc000224745)

MOL for CFc000224745 (2-Methoxypropane-1,2,3-tricarboxylic acid)

3D MOL for CFc000224745 (2-Methoxypropane-1,2,3-tricarboxylic acid)

3D SDF for CFc000224745 (2-Methoxypropane-1,2,3-tricarboxylic acid)

3D-SDF for CFc000224745 (2-Methoxypropane-1,2,3-tricarboxylic acid)

PDB for CFc000224745 (2-Methoxypropane-1,2,3-tricarboxylic acid)

3D PDB for CFc000224745 (2-Methoxypropane-1,2,3-tricarboxylic acid)

SMILES for CFc000224745 (2-Methoxypropane-1,2,3-tricarboxylic acid)

INCHI for CFc000224745 (2-Methoxypropane-1,2,3-tricarboxylic acid)

Structure for CFc000224745 (2-Methoxypropane-1,2,3-tricarboxylic acid)

3D Structure for CFc000224745 (2-Methoxypropane-1,2,3-tricarboxylic acid)