ChemFOnt: Showing chemical card for 4-hydroxy-5-methoxybenzene-1,2-dicarboxylic acid (CFc000148027)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:28:43 UTC

Chemfont ID

CFc000148027

Molecule Identification

Common Name

4-hydroxy-5-methoxybenzene-1,2-dicarboxylic acid

Definition

6-CARBOXYVANILLIC ACID, also known as 6-carboxyvanillate, belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group. Based on a literature review a significant number of articles have been published on 6-CARBOXYVANILLIC ACID.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-CARBOXYVANILLate	Generator

Chemical Formula

C₉H₈O₆

Average Molecular Weight

212.157

Monoisotopic Molecular Weight

212.032087978

IUPAC Name

4-hydroxy-5-methoxybenzene-1,2-dicarboxylic acid

Traditional Name

4-hydroxy-5-methoxybenzene-1,2-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C(C(O)=O)C(=C1)C(O)=O

InChI Identifier

InChI=1S/C9H8O6/c1-15-7-3-5(9(13)14)4(8(11)12)2-6(7)10/h2-3,10H,1H3,(H,11,12)(H,13,14)

InChI Key

OFECJXVRRIHUSC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

P-methoxybenzoic acids and derivatives

Alternative Parents

Substituents

M-methoxybenzoic acid or derivatives
P-methoxybenzoic acid or derivatives
Hydroxybenzoic acid
Methoxyphenol
Benzoic acid
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Dicarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.85 g/L	ALOGPS
logP	1.1	ALOGPS
logP	0.83	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	2.99	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	49.01 m³·mol⁻¹	ChemAxon
Polarizability	18.9 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

HMDB0167619

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

40336

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44337

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-hydroxy-5-methoxybenzene-1,2-dicarboxylic acid (CFc000148027)

MOL for CFc000148027 (4-hydroxy-5-methoxybenzene-1,2-dicarboxylic acid)

3D MOL for CFc000148027 (4-hydroxy-5-methoxybenzene-1,2-dicarboxylic acid)

3D SDF for CFc000148027 (4-hydroxy-5-methoxybenzene-1,2-dicarboxylic acid)

3D-SDF for CFc000148027 (4-hydroxy-5-methoxybenzene-1,2-dicarboxylic acid)

PDB for CFc000148027 (4-hydroxy-5-methoxybenzene-1,2-dicarboxylic acid)

3D PDB for CFc000148027 (4-hydroxy-5-methoxybenzene-1,2-dicarboxylic acid)

SMILES for CFc000148027 (4-hydroxy-5-methoxybenzene-1,2-dicarboxylic acid)

INCHI for CFc000148027 (4-hydroxy-5-methoxybenzene-1,2-dicarboxylic acid)

Structure for CFc000148027 (4-hydroxy-5-methoxybenzene-1,2-dicarboxylic acid)

3D Structure for CFc000148027 (4-hydroxy-5-methoxybenzene-1,2-dicarboxylic acid)