ChemFOnt: Showing chemical card for 4-ethoxy-3-hydroxybenzoic acid (CFc000149096)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:30:39 UTC

Chemfont ID

CFc000149096

Molecule Identification

Common Name

4-ethoxy-3-hydroxybenzoic acid

Definition

4-Ethoxy-3-hydroxybenzoic 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 a significant number of articles have been published on 4-Ethoxy-3-hydroxybenzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Ethoxy-3-hydroxybenzoate	Generator

Chemical Formula

C₉H₁₀O₄

Average Molecular Weight

182.175

Monoisotopic Molecular Weight

182.057908802

IUPAC Name

4-ethoxy-3-hydroxybenzoic acid

Traditional Name

4-ethoxy-3-hydroxybenzoic acid

CAS Registry Number

Not Available

SMILES

CCOC1=C(O)C=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C9H10O4/c1-2-13-8-4-3-6(9(11)12)5-7(8)10/h3-5,10H,2H2,1H3,(H,11,12)

InChI Key

JKWUXAUMKMGUMB-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

Hydroxybenzoic acid
Benzoic acid
Phenoxy compound
Benzoyl
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Carboxylic acid derivative
Ether
Carboxylic acid
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
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	2.46 g/L	ALOGPS
logP	2.03	ALOGPS
logP	1.53	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	4.14	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	46.51 m³·mol⁻¹	ChemAxon
Polarizability	18.06 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

HMDB0168688

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10800362

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13430082

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-ethoxy-3-hydroxybenzoic acid (CFc000149096)

MOL for CFc000149096 (4-ethoxy-3-hydroxybenzoic acid)

3D MOL for CFc000149096 (4-ethoxy-3-hydroxybenzoic acid)

3D SDF for CFc000149096 (4-ethoxy-3-hydroxybenzoic acid)

3D-SDF for CFc000149096 (4-ethoxy-3-hydroxybenzoic acid)

PDB for CFc000149096 (4-ethoxy-3-hydroxybenzoic acid)

3D PDB for CFc000149096 (4-ethoxy-3-hydroxybenzoic acid)

SMILES for CFc000149096 (4-ethoxy-3-hydroxybenzoic acid)

INCHI for CFc000149096 (4-ethoxy-3-hydroxybenzoic acid)

Structure for CFc000149096 (4-ethoxy-3-hydroxybenzoic acid)

3D Structure for CFc000149096 (4-ethoxy-3-hydroxybenzoic acid)