ChemFOnt: Showing chemical card for 6-(4-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000166465)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:59:43 UTC

Chemfont ID

CFc000166465

Molecule Identification

Common Name

6-(4-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-(4-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. 6-(4-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is a strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-(4-Aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator
4-Aminophenyl-b-D-glucuronide	Generator
4-Aminophenyl-β-D-glucuronide	Generator

Chemical Formula

C₁₂H₁₅NO₇

Average Molecular Weight

285.252

Monoisotopic Molecular Weight

285.084851827

IUPAC Name

6-(4-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-(4-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

NC1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1

InChI Identifier

InChI=1S/C12H15NO7/c13-5-1-3-6(4-2-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,13H2,(H,17,18)

InChI Key

ZARKEMJKQOXOSQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Agarofuran
Sesquiterpenoid
Benzoate ester
Furoic acid ester
Benzoic acid or derivatives
Furoic acid or derivatives
Benzoyl
Oxepane
Fatty acid ester
Benzenoid
Fatty acyl
Cyclitol or derivatives
Monocyclic benzene moiety
Tetrahydrofuran
Tertiary alcohol
Heteroaromatic compound
Furan
Cyclic alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	31.4 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-2.4	ChemAxon
logS	-0.96	ALOGPS
pKa (Strongest Acidic)	3.26	ChemAxon
pKa (Strongest Basic)	4.74	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	142.47 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	64.75 m³·mol⁻¹	ChemAxon
Polarizability	26.73 Å³	ChemAxon
Number of Rings	2	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

HMDB0186198

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

4686811

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-(4-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000166465)

MOL for CFc000166465 (6-(4-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000166465 (6-(4-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000166465 (6-(4-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000166465 (6-(4-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000166465 (6-(4-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000166465 (6-(4-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000166465 (6-(4-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000166465 (6-(4-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000166465 (6-(4-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000166465 (6-(4-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)