ChemFOnt: Showing chemical card for beta-(2-Methoxyphenoxy)-lactic acid (CFc000040996)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:42:46 UTC

Chemfont ID

CFc000040996

Molecule Identification

Common Name

beta-(2-Methoxyphenoxy)-lactic acid

Definition

624

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
b-(2-Methoxyphenoxy)-lactate	Generator
b-(2-Methoxyphenoxy)-lactic acid	Generator
beta-(2-Methoxyphenoxy)-lactate	Generator
Β-(2-methoxyphenoxy)-lactate	Generator
Β-(2-methoxyphenoxy)-lactic acid	Generator
beta-(2-Methoxyphenoxy)lactic acid	HMDB
2-Hydroxy-3-(2-methoxyphenoxy)propanoate	Generator

Chemical Formula

C₁₀H₁₂O₅

Average Molecular Weight

212.1993

Monoisotopic Molecular Weight

212.068473494

IUPAC Name

2-hydroxy-3-(2-methoxyphenoxy)propanoic acid

Traditional Name

2-hydroxy-3-(2-methoxyphenoxy)propanoic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=CC=C1OCC(O)C(O)=O

InChI Identifier

InChI=1S/C10H12O5/c1-14-8-4-2-3-5-9(8)15-6-7(11)10(12)13/h2-5,7,11H,6H2,1H3,(H,12,13)

InChI Key

MXVBBOLVTSAHEX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Methoxybenzene
Alkyl aryl ether
Glyceric_acid
Alpha-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Monosaccharide
Secondary alcohol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060557)

Organ

Kidney (HMDB: HMDB0060557)
Liver (HMDB: HMDB0060557)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060557)

Cellular substructure

Cytoplasm (HMDB: HMDB0060557)

Source

Endogenous

Endogenous (HMDB: HMDB0060557)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	7.31 g/L	ALOGPS
logP	0.66	ALOGPS
logP	0.66	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	51.11 m³·mol⁻¹	ChemAxon
Polarizability	20.5 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0060557

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

151727

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for beta-(2-Methoxyphenoxy)-lactic acid (CFc000040996)

MOL for CFc000040996 (beta-(2-Methoxyphenoxy)-lactic acid)

3D MOL for CFc000040996 (beta-(2-Methoxyphenoxy)-lactic acid)

3D SDF for CFc000040996 (beta-(2-Methoxyphenoxy)-lactic acid)

3D-SDF for CFc000040996 (beta-(2-Methoxyphenoxy)-lactic acid)

PDB for CFc000040996 (beta-(2-Methoxyphenoxy)-lactic acid)

3D PDB for CFc000040996 (beta-(2-Methoxyphenoxy)-lactic acid)

SMILES for CFc000040996 (beta-(2-Methoxyphenoxy)-lactic acid)

INCHI for CFc000040996 (beta-(2-Methoxyphenoxy)-lactic acid)

Structure for CFc000040996 (beta-(2-Methoxyphenoxy)-lactic acid)

3D Structure for CFc000040996 (beta-(2-Methoxyphenoxy)-lactic acid)