ChemFOnt: Showing chemical card for 3-[4-(sulfooxy)phenyl]oxirane-2-carboxylic acid (CFc000106240)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:23:33 UTC

Chemfont ID

CFc000106240

Molecule Identification

Common Name

3-[4-(sulfooxy)phenyl]oxirane-2-carboxylic acid

Definition

3-[4-(sulfooxy)phenyl]oxirane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(4-hydroxyphenyl)oxirane-2-carboxylic acid. It is generated by Sulfotransferase 1A3 (P0DMM9) and Sulfotransferase enzymes via a -4-O-sulfation-of-phenolic-compound reaction. This -4-O-sulfation-of-phenolic-compound occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[4-(Sulfooxy)phenyl]oxirane-2-carboxylate	Generator
3-[4-(Sulphooxy)phenyl]oxirane-2-carboxylate	Generator
3-[4-(Sulphooxy)phenyl]oxirane-2-carboxylic acid	Generator

Chemical Formula

C₉H₈O₇S

Average Molecular Weight

260.22

Monoisotopic Molecular Weight

259.999073772

IUPAC Name

3-[4-(sulfooxy)phenyl]oxirane-2-carboxylic acid

Traditional Name

3-[4-(sulfooxy)phenyl]oxirane-2-carboxylic acid

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C9H8O7S/c10-9(11)8-7(15-8)5-1-3-6(4-2-5)16-17(12,13)14/h1-4,7-8H,(H,10,11)(H,12,13,14)

InChI Key

GNKPKZLOWMYUDB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

Phenylsulfate
Phenoxy compound
Monocyclic benzene moiety
Oxirane carboxylic acid
Oxirane carboxylic acid or derivatives
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Benzenoid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Dialkyl ether
Oxirane
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0125831)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.28 g/L	ALOGPS
logP	-0.75	ALOGPS
logP	0.65	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	113.43 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	53.13 m³·mol⁻¹	ChemAxon
Polarizability	22.38 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

HMDB0125831

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB084709

KNApSAcK ID

Not Available

Chemspider ID

74851770

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131832297

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-[4-(sulfooxy)phenyl]oxirane-2-carboxylic acid (CFc000106240)

MOL for CFc000106240 (3-[4-(sulfooxy)phenyl]oxirane-2-carboxylic acid)

3D MOL for CFc000106240 (3-[4-(sulfooxy)phenyl]oxirane-2-carboxylic acid)

3D SDF for CFc000106240 (3-[4-(sulfooxy)phenyl]oxirane-2-carboxylic acid)

3D-SDF for CFc000106240 (3-[4-(sulfooxy)phenyl]oxirane-2-carboxylic acid)

PDB for CFc000106240 (3-[4-(sulfooxy)phenyl]oxirane-2-carboxylic acid)

3D PDB for CFc000106240 (3-[4-(sulfooxy)phenyl]oxirane-2-carboxylic acid)

SMILES for CFc000106240 (3-[4-(sulfooxy)phenyl]oxirane-2-carboxylic acid)

INCHI for CFc000106240 (3-[4-(sulfooxy)phenyl]oxirane-2-carboxylic acid)

Structure for CFc000106240 (3-[4-(sulfooxy)phenyl]oxirane-2-carboxylic acid)

3D Structure for CFc000106240 (3-[4-(sulfooxy)phenyl]oxirane-2-carboxylic acid)