ContaminantDB: Oxfenicine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 05:43:23 UTC

Update Date

2026-04-14 15:09:22 UTC

Accession Number

CHEM018965

Identification

Common Name

Oxfenicine

Class

Small Molecule

Description

Oxfenicine in an inhibitor of myocardial metabolism of nonesterified fatty acids (NEFA).

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
(2S)-Amino(4-hydroxyphenyl)ethanoic acid	ChEBI
(2S)-Amino(4-hydroxyphenyl)ethanoate	Generator
4-Hydroxyphenylglycine, (S)-isomer	MeSH
4-Hydroxyphenylglycine, 2,4-dimethylbenzenesulfonate, (R)-isomer	MeSH
4-Hydroxyphenylglycine, (+-)-isomer	MeSH
L-4-Hydroxyphenylglycine	MeSH
4-Hydroxyphenylglycine hydrochloride, (R)-isomer	MeSH
4-Hydroxyphenylglycine, 4-methylbenzenesulfonate, (+-)-isomer	MeSH
4-Hydroxyphenylglycine hydrobromide, (+-)-isomer	MeSH
D-p-Hydroxyphenylglycine	MeSH
p-Hydroxyphenylglycine	MeSH
4-Hydroxyphenylglycine	MeSH
4-Hydroxyphenylglycine perchlorate, (+-)-isomer	MeSH
4-Hydroxyphenylglycine, 2,4-dimethylbenzenesulfonate, (+-)-isomer	MeSH
(R,S)-3HPG	MeSH
4-Hydroxyphenylglycine, monosodium salt	MeSH
4-Hydroxyphenylglycine, monosodium salt, (R)-isomer	MeSH
4-Hydroxyphenylglycine, (R)-isomer	MeSH
4-Hydroxyphenylglycine, 4-methylbenzenesulfonate, (S)-isomer	MeSH
Oxfenicine	MeSH

Chemical Formula

C₈H₉NO₃

Average Molecular Mass

167.162 g/mol

Monoisotopic Mass

167.058 g/mol

CAS Registry Number

32462-30-9

IUPAC Name

(2S)-2-amino-2-(4-hydroxyphenyl)acetic acid

Traditional Name

oxfenicine

SMILES

N[C@H](C(O)=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1

InChI Key

LJCWONGJFPCTTL-ZETCQYMHSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

L-alpha-amino acids

Alternative Parents

Substituents

L-alpha-amino acid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Amine
Hydrocarbon derivative
Primary amine
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

4-hydroxyphenylglycine (CHEBI:31755 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	7.44 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-1.8	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	1.74	ChemAxon
pKa (Strongest Basic)	8.75	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	83.55 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	42.34 m³·mol⁻¹	ChemAxon
Polarizability	16.18 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0006-0900000000-2ac00a9b53373d96bfdf	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-014i-0790000000-fb88c896a10c4e77cb82	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , negative	splash10-0159-4900000000-70a89a23f87aaa21abbf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00xr-0900000000-0dec5db52da8993b438e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1900000000-7ae7e09e4ea996a336cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fxy-9500000000-1f01fba0bd30ed70f5fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-73882345716a5f7f7dea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-2900000000-38465b6035f4c1628c0a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-9200000000-86f53fd8d6118376d181	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB04291

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

31755

PubChem Compound ID

36143

Kegg Compound ID

C12323

YMDB ID

Not Available

ECMDB ID

M2MDB005779

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11932455

Oxfenicine (CHEM018965)

Structure for CHEM018965: Oxfenicine