ChemFOnt: Showing chemical card for 2,3,4-trihydroxy-6-methylbenzoic acid (CFc000130844)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:00:34 UTC

Chemfont ID

CFc000130844

Molecule Identification

Common Name

2,3,4-trihydroxy-6-methylbenzoic acid

Definition

SCHEMBL19193899 belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids. Based on a literature review very few articles have been published on SCHEMBL19193899.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Hydroxyorsellinate	Generator

Chemical Formula

C₈H₈O₅

Average Molecular Weight

184.147

Monoisotopic Molecular Weight

184.037173358

IUPAC Name

2,3,4-trihydroxy-6-methylbenzoic acid

Traditional Name

2,3,4-trihydroxy-6-methylbenzoic acid

CAS Registry Number

Not Available

SMILES

CC1=CC(O)=C(O)C(O)=C1C(O)=O

InChI Identifier

InChI=1S/C8H8O5/c1-3-2-4(9)6(10)7(11)5(3)8(12)13/h2,9-11H,1H3,(H,12,13)

InChI Key

RNMFFYJEBQPYMT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Salicylic acids

Alternative Parents

Substituents

Salicylic acid
Benzenetriol
Benzoic acid
Pyrogallol derivative
Benzoyl
M-cresol
P-cresol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Toluene
Phenol
Vinylogous acid
Carboxylic acid derivative
Carboxylic acid
Polyol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
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	3.92 g/L	ALOGPS
logP	1.31	ALOGPS
logP	1.88	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	2.76	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	44.3 m³·mol⁻¹	ChemAxon
Polarizability	16.67 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

HMDB0150435

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

90815160

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,3,4-trihydroxy-6-methylbenzoic acid (CFc000130844)

MOL for CFc000130844 (2,3,4-trihydroxy-6-methylbenzoic acid)

3D MOL for CFc000130844 (2,3,4-trihydroxy-6-methylbenzoic acid)

3D SDF for CFc000130844 (2,3,4-trihydroxy-6-methylbenzoic acid)

3D-SDF for CFc000130844 (2,3,4-trihydroxy-6-methylbenzoic acid)

PDB for CFc000130844 (2,3,4-trihydroxy-6-methylbenzoic acid)

3D PDB for CFc000130844 (2,3,4-trihydroxy-6-methylbenzoic acid)

SMILES for CFc000130844 (2,3,4-trihydroxy-6-methylbenzoic acid)

INCHI for CFc000130844 (2,3,4-trihydroxy-6-methylbenzoic acid)

Structure for CFc000130844 (2,3,4-trihydroxy-6-methylbenzoic acid)

3D Structure for CFc000130844 (2,3,4-trihydroxy-6-methylbenzoic acid)