ChemFOnt: Showing chemical card for 3,4-Dimethoxy-1,2-benzenedicarboxylic acid (CFc000014924)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:03:52 UTC

Chemfont ID

CFc000014924

Molecule Identification

Common Name

3,4-Dimethoxy-1,2-benzenedicarboxylic acid

Definition

3,4-Dimethoxy-1,2-benzenedicarboxylic acid is isolated from poppy straw (Papaver somniferum).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4-Dimethoxy-1,2-benzenedicarboxylate	Generator
3,4-Dimethoxyphthalic acid	HMDB
Hemipic acid	HMDB
Hemipinic acid	HMDB
3,4-Dimethoxybenzene-1,2-dicarboxylate	Generator

Chemical Formula

C₁₀H₁₀O₆

Average Molecular Weight

226.1828

Monoisotopic Molecular Weight

226.047738052

IUPAC Name

3,4-dimethoxybenzene-1,2-dicarboxylic acid

Traditional Name

3,4-dimethoxybenzene-1,2-dicarboxylic acid

CAS Registry Number

518-90-1

SMILES

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

InChI Identifier

InChI=1S/C10H10O6/c1-15-6-4-3-5(9(11)12)7(10(13)14)8(6)16-2/h3-4H,1-2H3,(H,11,12)(H,13,14)

InChI Key

QSWJYWSRUJSAFH-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
O-methoxybenzoic acid or derivatives
P-methoxybenzoic acid or derivatives
Dimethoxybenzene
O-dimethoxybenzene
Benzoic acid
Anisole
Phenol ether
Phenoxy compound
Benzoyl
Methoxybenzene
Alkyl aryl ether
Dicarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033842)
Cytoplasm (HMDB: HMDB0033842)

Source

Exogenous

Exogenous (HMDB: HMDB0033842)

Food

Food (HMDB: HMDB0033842)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033842)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.65 g/L	ALOGPS
logP	1.15	ALOGPS
logP	0.97	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	2.55	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	53.5 m³·mol⁻¹	ChemAxon
Polarizability	20.72 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

HMDB0033842

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012016

KNApSAcK ID

Not Available

Chemspider ID

61516

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

68209

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,4-Dimethoxy-1,2-benzenedicarboxylic acid (CFc000014924)

MOL for CFc000014924 (3,4-Dimethoxy-1,2-benzenedicarboxylic acid)

3D MOL for CFc000014924 (3,4-Dimethoxy-1,2-benzenedicarboxylic acid)

3D SDF for CFc000014924 (3,4-Dimethoxy-1,2-benzenedicarboxylic acid)

3D-SDF for CFc000014924 (3,4-Dimethoxy-1,2-benzenedicarboxylic acid)

PDB for CFc000014924 (3,4-Dimethoxy-1,2-benzenedicarboxylic acid)

3D PDB for CFc000014924 (3,4-Dimethoxy-1,2-benzenedicarboxylic acid)

SMILES for CFc000014924 (3,4-Dimethoxy-1,2-benzenedicarboxylic acid)

INCHI for CFc000014924 (3,4-Dimethoxy-1,2-benzenedicarboxylic acid)

Structure for CFc000014924 (3,4-Dimethoxy-1,2-benzenedicarboxylic acid)

3D Structure for CFc000014924 (3,4-Dimethoxy-1,2-benzenedicarboxylic acid)