ChemFOnt: Showing chemical card for Propanedioic acid, (2-phenylethyl)- (CFc000225752)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:49:25 UTC

Chemfont ID

CFc000225752

Molecule Identification

Common Name

Propanedioic acid, (2-phenylethyl)-

Definition

Propanedioic acid, (2-phenylethyl)- belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review very few articles have been published on Propanedioic acid, (2-phenylethyl)-.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₁H₁₂O₄

Average Molecular Weight

208.213

Monoisotopic Molecular Weight

208.073558866

IUPAC Name

2-(2-phenylethyl)propanedioic acid

Traditional Name

2-(2-phenylethyl)propanedioic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(CCC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C11H12O4/c12-10(13)9(11(14)15)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)

InChI Key

IUZIGXNXWJEZLU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

1,3-dicarbonyl compound
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
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

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	1.44 g/L	ALOGPS
logP	1.58	ALOGPS
logP	2.23	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	2.49	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	52.86 m³·mol⁻¹	ChemAxon
Polarizability	20.67 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

HMDB0246216

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

91471

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101234

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Propanedioic acid, (2-phenylethyl)- (CFc000225752)

MOL for CFc000225752 (Propanedioic acid, (2-phenylethyl)-)

3D MOL for CFc000225752 (Propanedioic acid, (2-phenylethyl)-)

3D SDF for CFc000225752 (Propanedioic acid, (2-phenylethyl)-)

3D-SDF for CFc000225752 (Propanedioic acid, (2-phenylethyl)-)

PDB for CFc000225752 (Propanedioic acid, (2-phenylethyl)-)

3D PDB for CFc000225752 (Propanedioic acid, (2-phenylethyl)-)

SMILES for CFc000225752 (Propanedioic acid, (2-phenylethyl)-)

INCHI for CFc000225752 (Propanedioic acid, (2-phenylethyl)-)

Structure for CFc000225752 (Propanedioic acid, (2-phenylethyl)-)

3D Structure for CFc000225752 (Propanedioic acid, (2-phenylethyl)-)