ChemFOnt: Showing chemical card for 3, 5-Dihydroxyphenylacetic acid (CFc000075118)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 20:37:22 UTC

Chemfont ID

CFc000075118

Molecule Identification

Common Name

3, 5-Dihydroxyphenylacetic acid

Definition

3, 5-dihydroxyphenylacetic acid is classified as a member of the resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. 3, 5-dihydroxyphenylacetic acid is considered to be a slightly soluble (in water) and a weak acidic compound. 3, 5-dihydroxyphenylacetic acid can be found in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(3,5-Dihydroxyphenyl)acetic acid	ChEBI
3,5-Dihydroxyphenylacetic acid	ChEBI
2-(3,5-Dihydroxyphenyl)acetate	Generator
3,5-Dihydroxyphenylacetate	Generator
3, 5-Dihydroxyphenylacetate	Generator

Chemical Formula

C₈H₈O₄

Average Molecular Weight

168.148

Monoisotopic Molecular Weight

168.042258738

IUPAC Name

2-(3,5-dihydroxyphenyl)acetic acid

Traditional Name

(3,5-dihydroxyphenyl)acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CC1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C8H8O4/c9-6-1-5(3-8(11)12)2-7(10)4-6/h1-2,4,9-10H,3H2,(H,11,12)

InChI Key

IOVOJJDSFSXJQN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0094709)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	7.61 g/L	ALOGPS
logP	0.88	ALOGPS
logP	1	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	3.59	ChemAxon
pKa (Strongest Basic)	-5.7	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	2	ChemAxon
Refractivity	41.33 m³·mol⁻¹	ChemAxon
Polarizability	15.75 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

HMDB0094709

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

519640

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

597768

PDB ID

Not Available

ChEBI ID

131431

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3, 5-Dihydroxyphenylacetic acid (CFc000075118)

MOL for CFc000075118 (3, 5-Dihydroxyphenylacetic acid)

3D MOL for CFc000075118 (3, 5-Dihydroxyphenylacetic acid)

3D SDF for CFc000075118 (3, 5-Dihydroxyphenylacetic acid)

3D-SDF for CFc000075118 (3, 5-Dihydroxyphenylacetic acid)

PDB for CFc000075118 (3, 5-Dihydroxyphenylacetic acid)

3D PDB for CFc000075118 (3, 5-Dihydroxyphenylacetic acid)

SMILES for CFc000075118 (3, 5-Dihydroxyphenylacetic acid)

INCHI for CFc000075118 (3, 5-Dihydroxyphenylacetic acid)

Structure for CFc000075118 (3, 5-Dihydroxyphenylacetic acid)

3D Structure for CFc000075118 (3, 5-Dihydroxyphenylacetic acid)