ChemFOnt: Showing chemical card for 2-Amino-4-chloro-3-hydroxybenzoic acid (CFc000224522)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:47:05 UTC

Chemfont ID

CFc000224522

Molecule Identification

Common Name

2-Amino-4-chloro-3-hydroxybenzoic acid

Definition

2-Amino-4-chloro-3-hydroxybenzoic acid, also known as 4-chloro-3-hydroxyanthranilate or 4-CL-3-hana, 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 2-Amino-4-chloro-3-hydroxybenzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-4-chloro-3-hydroxybenzoate	Generator
4-Chloro-3-hydroxyanthranilate	HMDB
4-CL-3-Hana	HMDB
4-Chloro-3-hydroxyanthranilic acid	HMDB

Chemical Formula

C₇H₆ClNO₃

Average Molecular Weight

187.58

Monoisotopic Molecular Weight

187.00362077

IUPAC Name

2-amino-4-chloro-3-hydroxybenzoic acid

Traditional Name

C7H6ClNO3

CAS Registry Number

Not Available

SMILES

NC1=C(C=CC(Cl)=C1O)C(O)=O

InChI Identifier

InChI=1S/C7H6ClNO3/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,10H,9H2,(H,11,12)

InChI Key

VWEPFJPQZFIOAU-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

Aminobenzoic acid
Hydroxybenzoic acid
4-halobenzoic acid or derivatives
Aminobenzoic acid or derivatives
Halobenzoic acid or derivatives
4-halobenzoic acid
Halobenzoic acid
Benzoic acid
2-chlorophenol
O-aminophenol
2-halophenol
Aminophenol
Benzoyl
Aniline or substituted anilines
1-hydroxy-4-unsubstituted benzenoid
Halobenzene
Phenol
Chlorobenzene
Aryl chloride
Aryl halide
Vinylogous amide
Amino acid or derivatives
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organohalogen compound
Primary amine
Organooxygen compound
Amine
Hydrocarbon derivative
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organochloride
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.86 g/L	ALOGPS
logP	1.62	ALOGPS
logP	1.75	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	4.56	ChemAxon
pKa (Strongest Basic)	1.53	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	83.55 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	44.8 m³·mol⁻¹	ChemAxon
Polarizability	16.43 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

HMDB0244986

DrugBank ID

DB04598

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

102886

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

114947

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Amino-4-chloro-3-hydroxybenzoic acid (CFc000224522)

MOL for CFc000224522 (2-Amino-4-chloro-3-hydroxybenzoic acid)

3D MOL for CFc000224522 (2-Amino-4-chloro-3-hydroxybenzoic acid)

3D SDF for CFc000224522 (2-Amino-4-chloro-3-hydroxybenzoic acid)

3D-SDF for CFc000224522 (2-Amino-4-chloro-3-hydroxybenzoic acid)

PDB for CFc000224522 (2-Amino-4-chloro-3-hydroxybenzoic acid)

3D PDB for CFc000224522 (2-Amino-4-chloro-3-hydroxybenzoic acid)

SMILES for CFc000224522 (2-Amino-4-chloro-3-hydroxybenzoic acid)

INCHI for CFc000224522 (2-Amino-4-chloro-3-hydroxybenzoic acid)

Structure for CFc000224522 (2-Amino-4-chloro-3-hydroxybenzoic acid)

3D Structure for CFc000224522 (2-Amino-4-chloro-3-hydroxybenzoic acid)