ChemFOnt: Showing chemical card for 3,5-dichloro-2,4-dihydroxy-6-methylbenzoic acid (CFc000147083)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:27:05 UTC

Chemfont ID

CFc000147083

Molecule Identification

Common Name

3,5-dichloro-2,4-dihydroxy-6-methylbenzoic acid

Definition

dichloroorsellinic acid belongs to the class of organic compounds known as dichlorobenzoic acids. These are benzoic acids having two chlorine atoms attached to the carboxylated benzene ring. Based on a literature review a significant number of articles have been published on dichloroorsellinic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Dichloroorsellinate	Generator

Chemical Formula

C₈H₆Cl₂O₄

Average Molecular Weight

237.03

Monoisotopic Molecular Weight

235.9643141

IUPAC Name

3,5-dichloro-2,4-dihydroxy-6-methylbenzoic acid

Traditional Name

3,5-dichloro-2,4-dihydroxy-6-methylbenzoic acid

CAS Registry Number

Not Available

SMILES

CC1=C(C(O)=O)C(O)=C(Cl)C(O)=C1Cl

InChI Identifier

InChI=1S/C8H6Cl2O4/c1-2-3(8(13)14)6(11)5(10)7(12)4(2)9/h11-12H,1H3,(H,13,14)

InChI Key

QZKUNAATQJYHIC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dichlorobenzoic acids. These are benzoic acids having two chlorine atoms attached to the carboxylated benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Dichlorobenzoic acids

Alternative Parents

Substituents

Dihydroxybenzoic acid
3,5-dichlorobenzoic acid
Hydroxybenzoic acid
Salicylic acid or derivatives
Salicylic acid
3-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
3-halobenzoic acid
Halobenzoic acid
Benzoyl
2-halophenol
4-chlorophenol
2-chlorophenol
Resorcinol
M-cresol
4-halophenol
1,3-dichlorobenzene
Chlorobenzene
Halobenzene
Toluene
Phenol
Aryl halide
Aryl chloride
Vinylogous acid
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Organochloride
Organohalogen 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	1.02 g/L	ALOGPS
logP	3.34	ALOGPS
logP	3.4	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	2.66	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	51.93 m³·mol⁻¹	ChemAxon
Polarizability	20.07 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

HMDB0166675

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

89414482

PDB ID

Not Available

ChEBI ID

144102

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,5-dichloro-2,4-dihydroxy-6-methylbenzoic acid (CFc000147083)

MOL for CFc000147083 (3,5-dichloro-2,4-dihydroxy-6-methylbenzoic acid)

3D MOL for CFc000147083 (3,5-dichloro-2,4-dihydroxy-6-methylbenzoic acid)

3D SDF for CFc000147083 (3,5-dichloro-2,4-dihydroxy-6-methylbenzoic acid)

3D-SDF for CFc000147083 (3,5-dichloro-2,4-dihydroxy-6-methylbenzoic acid)

PDB for CFc000147083 (3,5-dichloro-2,4-dihydroxy-6-methylbenzoic acid)

3D PDB for CFc000147083 (3,5-dichloro-2,4-dihydroxy-6-methylbenzoic acid)

SMILES for CFc000147083 (3,5-dichloro-2,4-dihydroxy-6-methylbenzoic acid)

INCHI for CFc000147083 (3,5-dichloro-2,4-dihydroxy-6-methylbenzoic acid)

Structure for CFc000147083 (3,5-dichloro-2,4-dihydroxy-6-methylbenzoic acid)

3D Structure for CFc000147083 (3,5-dichloro-2,4-dihydroxy-6-methylbenzoic acid)