ChemFOnt: Showing chemical card for 3,5-Dichloro-2,6-dihydroxybenzoic acid (CFc000222415)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:43:11 UTC

Chemfont ID

CFc000222415

Molecule Identification

Common Name

3,5-Dichloro-2,6-dihydroxybenzoic acid

Definition

3,5-Dichloro-2,6-dihydroxybenzoic 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 very few articles have been published on 3,5-Dichloro-2,6-dihydroxybenzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,5-Dichloro-2,6-dihydroxybenzoate	Generator

Chemical Formula

C₇H₄Cl₂O₄

Average Molecular Weight

223.01

Monoisotopic Molecular Weight

221.948664

IUPAC Name

3,5-dichloro-2,6-dihydroxybenzoic acid

Traditional Name

3,5-dichloro-2,6-dihydroxybenzoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=C(O)C(Cl)=CC(Cl)=C1O

InChI Identifier

InChI=1S/C7H4Cl2O4/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1,10-11H,(H,12,13)

InChI Key

KLXACYSQYFWVLM-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

3,5-dichlorobenzoic acid
Hydroxybenzoic acid
Salicylic acid or derivatives
Salicylic acid
Halobenzoic acid
3-halobenzoic acid
Halobenzoic acid or derivatives
3-halobenzoic acid or derivatives
Benzoyl
1,3-dichlorobenzene
4-halophenol
2-halophenol
2-chlorophenol
4-chlorophenol
Resorcinol
Halobenzene
Phenol
Chlorobenzene
Aryl halide
Aryl chloride
Vinylogous acid
Carboxylic acid derivative
Carboxylic acid
Organohalogen compound
Organic oxide
Organic oxygen compound
Organochloride
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	1.63 g/L	ALOGPS
logP	3.11	ALOGPS
logP	3.53	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.12	ChemAxon
pKa (Strongest Basic)	-7.1	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	46.89 m³·mol⁻¹	ChemAxon
Polarizability	18.01 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0242164

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24339141

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24721632

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,5-Dichloro-2,6-dihydroxybenzoic acid (CFc000222415)

MOL for CFc000222415 (3,5-Dichloro-2,6-dihydroxybenzoic acid)

3D MOL for CFc000222415 (3,5-Dichloro-2,6-dihydroxybenzoic acid)

3D SDF for CFc000222415 (3,5-Dichloro-2,6-dihydroxybenzoic acid)

3D-SDF for CFc000222415 (3,5-Dichloro-2,6-dihydroxybenzoic acid)

PDB for CFc000222415 (3,5-Dichloro-2,6-dihydroxybenzoic acid)

3D PDB for CFc000222415 (3,5-Dichloro-2,6-dihydroxybenzoic acid)

SMILES for CFc000222415 (3,5-Dichloro-2,6-dihydroxybenzoic acid)

INCHI for CFc000222415 (3,5-Dichloro-2,6-dihydroxybenzoic acid)

Structure for CFc000222415 (3,5-Dichloro-2,6-dihydroxybenzoic acid)

3D Structure for CFc000222415 (3,5-Dichloro-2,6-dihydroxybenzoic acid)