ChemFOnt: Showing chemical card for Meta-hydroxyphenylhydracrylic Acid (CFc000043007)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:49 UTC

Chemfont ID

CFc000043007

Molecule Identification

Common Name

Meta-hydroxyphenylhydracrylic Acid

Definition

Meta-hydroxyphenylhydracrylic Acid is considered to be slightly soluble (in water) and acidic

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Meta-hydroxyphenylhydracrylate	Generator

Chemical Formula

C₉H₁₀O₄

Average Molecular Weight

182.175

Monoisotopic Molecular Weight

182.057908802

IUPAC Name

3-hydroxy-2-(3-hydroxyphenyl)propanoic acid

Traditional Name

3-hydroxy-2-(3-hydroxyphenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

OCC(C(O)=O)C1=CC(O)=CC=C1

InChI Identifier

InChI=1S/C9H10O4/c10-5-8(9(12)13)6-2-1-3-7(11)4-6/h1-4,8,10-11H,5H2,(H,12,13)

InChI Key

DGBMCKWHCNMPPE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Beta hydroxy acids and derivatives

Direct Parent

Beta hydroxy acids and derivatives

Alternative Parents

Substituents

1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:78336 )
hydroxy monocarboxylic acid (CHEBI:78336 )

Functional Ontology

Not Available

Urine (PMID: 4837567)

Source

Exogenous

Exogenous (HMDB: HMDB0062595)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Biomarker

Phenylketonuria (MarkerDB: MDB00029890)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	6.48 g/L	ALOGPS
logP	0.66	ALOGPS
logP	0.57	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	3.87	ChemAxon
pKa (Strongest Basic)	-2.7	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	3	ChemAxon
Refractivity	45.7 m³·mol⁻¹	ChemAxon
Polarizability	17.63 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

HMDB0062595

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

Meta-Hydroxyphenylhydracrylic_acid

METLIN ID

Not Available

PubChem Compound

22600106

PDB ID

Not Available

ChEBI ID

78336

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Meta-hydroxyphenylhydracrylic Acid (CFc000043007)

MOL for CFc000043007 (Meta-hydroxyphenylhydracrylic Acid)

3D MOL for CFc000043007 (Meta-hydroxyphenylhydracrylic Acid)

3D SDF for CFc000043007 (Meta-hydroxyphenylhydracrylic Acid)

3D-SDF for CFc000043007 (Meta-hydroxyphenylhydracrylic Acid)

PDB for CFc000043007 (Meta-hydroxyphenylhydracrylic Acid)

3D PDB for CFc000043007 (Meta-hydroxyphenylhydracrylic Acid)

SMILES for CFc000043007 (Meta-hydroxyphenylhydracrylic Acid)

INCHI for CFc000043007 (Meta-hydroxyphenylhydracrylic Acid)

Structure for CFc000043007 (Meta-hydroxyphenylhydracrylic Acid)

3D Structure for CFc000043007 (Meta-hydroxyphenylhydracrylic Acid)