ChemFOnt: Showing chemical card for 3-phenyloxirane-2-carboxylic acid (CFc000106954)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:24:36 UTC

Chemfont ID

CFc000106954

Molecule Identification

Common Name

3-phenyloxirane-2-carboxylic acid

Definition

3-phenyloxirane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of (2e)-3-phenylprop-2-enoic acid. It is generated by cyp2b6 and cyp2e1 enzymes via an alkene-epoxidation-pattern1 reaction. This alkene-epoxidation-pattern1 occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Phenyloxirane-2-carboxylate	Generator

Chemical Formula

C₉H₈O₃

Average Molecular Weight

164.16

Monoisotopic Molecular Weight

164.047344118

IUPAC Name

3-phenyloxirane-2-carboxylic acid

Traditional Name

3-phenyloxirane-2-carboxylic acid

CAS Registry Number

None

SMILES

OC(=O)C1OC1C1=CC=CC=C1

InChI Identifier

InChI=1S/C9H8O3/c10-9(11)8-7(12-8)6-4-2-1-3-5-6/h1-5,7-8H,(H,10,11)

InChI Key

HALONVPKHYIEQU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxirane carboxylic acids. Oxirane carboxylic acids are compounds containing an oxirane ring bearing a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Epoxides

Sub Class

Oxirane carboxylic acids and derivatives

Direct Parent

Oxirane carboxylic acids

Alternative Parents

Substituents

Benzenoid
Oxirane carboxylic acid
Monocyclic benzene moiety
Oxacycle
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0126545)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	18.1 g/L	ALOGPS
logP	0.51	ALOGPS
logP	1.43	ChemAxon
logS	-0.96	ALOGPS
pKa (Strongest Acidic)	3.7	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	41.16 m³·mol⁻¹	ChemAxon
Polarizability	16.02 Å³	ChemAxon
Number of Rings	2	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

HMDB0126545

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB085420

KNApSAcK ID

Not Available

Chemspider ID

367956

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

415606

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-phenyloxirane-2-carboxylic acid (CFc000106954)

MOL for CFc000106954 (3-phenyloxirane-2-carboxylic acid)

3D MOL for CFc000106954 (3-phenyloxirane-2-carboxylic acid)

3D SDF for CFc000106954 (3-phenyloxirane-2-carboxylic acid)

3D-SDF for CFc000106954 (3-phenyloxirane-2-carboxylic acid)

PDB for CFc000106954 (3-phenyloxirane-2-carboxylic acid)

3D PDB for CFc000106954 (3-phenyloxirane-2-carboxylic acid)

SMILES for CFc000106954 (3-phenyloxirane-2-carboxylic acid)

INCHI for CFc000106954 (3-phenyloxirane-2-carboxylic acid)

Structure for CFc000106954 (3-phenyloxirane-2-carboxylic acid)

3D Structure for CFc000106954 (3-phenyloxirane-2-carboxylic acid)