ChemFOnt: Showing chemical card for 2,2-Dihydroxy-3-phenylpropanoic acid (CFc000230880)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:58:47 UTC

Chemfont ID

CFc000230880

Molecule Identification

Common Name

2,2-Dihydroxy-3-phenylpropanoic acid

Definition

SCHEMBL244942 belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. Based on a literature review very few articles have been published on SCHEMBL244942.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,2-Dihydroxy-3-phenylpropanoate	Generator

Chemical Formula

C₉H₁₀O₄

Average Molecular Weight

182.175

Monoisotopic Molecular Weight

182.057908802

IUPAC Name

2,2-dihydroxy-3-phenylpropanoic acid

Traditional Name

2,2-dihydroxy-3-phenylpropanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

XQKJQIUZEFAGFC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

3-phenylpropanoic-acid
Benzenoid
Hydroxy acid
Monocyclic benzene moiety
Alpha-hydroxy acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Carbonyl hydrate
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

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	45.1 g/L	ALOGPS
logP	0.14	ALOGPS
logP	0.92	ChemAxon
logS	-0.61	ALOGPS
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	-5.1	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	3	ChemAxon
Refractivity	45.11 m³·mol⁻¹	ChemAxon
Polarizability	17.42 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

HMDB0251348

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13612541

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20849046

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,2-Dihydroxy-3-phenylpropanoic acid (CFc000230880)

MOL for CFc000230880 (2,2-Dihydroxy-3-phenylpropanoic acid)

3D MOL for CFc000230880 (2,2-Dihydroxy-3-phenylpropanoic acid)

3D SDF for CFc000230880 (2,2-Dihydroxy-3-phenylpropanoic acid)

3D-SDF for CFc000230880 (2,2-Dihydroxy-3-phenylpropanoic acid)

PDB for CFc000230880 (2,2-Dihydroxy-3-phenylpropanoic acid)

3D PDB for CFc000230880 (2,2-Dihydroxy-3-phenylpropanoic acid)

SMILES for CFc000230880 (2,2-Dihydroxy-3-phenylpropanoic acid)

INCHI for CFc000230880 (2,2-Dihydroxy-3-phenylpropanoic acid)

Structure for CFc000230880 (2,2-Dihydroxy-3-phenylpropanoic acid)

3D Structure for CFc000230880 (2,2-Dihydroxy-3-phenylpropanoic acid)