ChemFOnt: Showing chemical card for 3-chloro-4,6-dihydroxy-2-methylbenzoic acid (CFc000163307)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:54:02 UTC

Chemfont ID

CFc000163307

Molecule Identification

Common Name

3-chloro-4,6-dihydroxy-2-methylbenzoic acid

Definition

5-Chloroorsellinic acid belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. Based on a literature review very few articles have been published on 5-Chloroorsellinic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-Chloroorsellinate	Generator

Chemical Formula

C₈H₇ClO₄

Average Molecular Weight

202.59

Monoisotopic Molecular Weight

202.0032864

IUPAC Name

3-chloro-4,6-dihydroxy-2-methylbenzoic acid

Traditional Name

3-chloro-4,6-dihydroxy-2-methylbenzoic acid

CAS Registry Number

Not Available

SMILES

CC1=C(C(O)=O)C(O)=CC(O)=C1Cl

InChI Identifier

InChI=1S/C8H7ClO4/c1-3-6(8(12)13)4(10)2-5(11)7(3)9/h2,10-11H,1H3,(H,12,13)

InChI Key

GZQRFGTYUAPOOM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hydroxybenzoic acid derivatives

Alternative Parents

Substituents

Dihydroxybenzoic acid
Hydroxybenzoic acid
Halobenzoic acid
3-halobenzoic acid
Halobenzoic acid or derivatives
3-halobenzoic acid or derivatives
Salicylic acid
Salicylic acid or derivatives
Benzoic acid
Benzoyl
4-halophenol
2-halophenol
Resorcinol
M-cresol
4-chlorophenol
2-chlorophenol
1-hydroxy-2-unsubstituted benzenoid
Chlorobenzene
Halobenzene
Toluene
Phenol
Aryl halide
Aryl chloride
Vinylogous acid
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Organohalogen compound
Organochloride
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	1.87 g/L	ALOGPS
logP	2.26	ALOGPS
logP	2.79	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	2.83	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	47.12 m³·mol⁻¹	ChemAxon
Polarizability	17.89 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

HMDB0182899

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9381533

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11206471

PDB ID

Not Available

ChEBI ID

144105

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-chloro-4,6-dihydroxy-2-methylbenzoic acid (CFc000163307)

MOL for CFc000163307 (3-chloro-4,6-dihydroxy-2-methylbenzoic acid)

3D MOL for CFc000163307 (3-chloro-4,6-dihydroxy-2-methylbenzoic acid)

3D SDF for CFc000163307 (3-chloro-4,6-dihydroxy-2-methylbenzoic acid)

3D-SDF for CFc000163307 (3-chloro-4,6-dihydroxy-2-methylbenzoic acid)

PDB for CFc000163307 (3-chloro-4,6-dihydroxy-2-methylbenzoic acid)

3D PDB for CFc000163307 (3-chloro-4,6-dihydroxy-2-methylbenzoic acid)

SMILES for CFc000163307 (3-chloro-4,6-dihydroxy-2-methylbenzoic acid)

INCHI for CFc000163307 (3-chloro-4,6-dihydroxy-2-methylbenzoic acid)

Structure for CFc000163307 (3-chloro-4,6-dihydroxy-2-methylbenzoic acid)

3D Structure for CFc000163307 (3-chloro-4,6-dihydroxy-2-methylbenzoic acid)