ContaminantDB: Amfenac sodium

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:36:33 UTC

Update Date

2016-11-09 01:16:05 UTC

Accession Number

CHEM019893

Identification

Common Name

Amfenac sodium

Class

Small Molecule

Description

An organic sodium salt having amfenac(1-) as the counterion.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sodium (2-amino-3-benzoylphenyl)acetic acid	Generator
AHR-5850D	ChEMBL
Sodium;2-(2-amino-3-benzoylphenyl)acetic acid	Generator
Amfenac sodium	MeSH
2-amino-3-Benzoylbenzeneacetic acid, monosodium salt, monohydrate	MeSH
Amfenac calcium salt (2:1)	MeSH
Amfenac monosodium salt	MeSH
Amfenac	MeSH

Chemical Formula

C₁₅H₁₂NNaO₃

Average Molecular Mass

277.255 g/mol

Monoisotopic Mass

277.071 g/mol

CAS Registry Number

61941-56-8

IUPAC Name

sodium 2-(2-amino-3-benzoylphenyl)acetate

Traditional Name

sodium 2-(2-amino-3-benzoylphenyl)acetate

SMILES

[Na+].NC1=C(CC([O-])=O)C=CC=C1C(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C15H13NO3.Na/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10;/h1-8H,9,16H2,(H,17,18);/q;+1/p-1

InChI Key

MJAQSCHBMPGJES-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Aryl-phenylketone
Diphenylmethane
Benzoyl
Aryl ketone
Aniline or substituted anilines
Vinylogous amide
Amino acid or derivatives
Carboxylic acid salt
Amino acid
Ketone
Carboxylic acid derivative
Carboxylic acid
Organic alkali metal salt
Monocarboxylic acid or derivatives
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Amine
Carbonyl group
Organopnictogen compound
Primary amine
Organic zwitterion
Organic sodium salt
Organic salt
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organic sodium salt (CHEBI:75918 )

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	0.074 g/L	ALOGPS
logP	2.49	ALOGPS
logP	2.89	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.95	ChemAxon
pKa (Strongest Basic)	1.77	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	83.48 m³·mol⁻¹	ChemAxon
Polarizability	25.85 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01z0-0090000000-d74db58183cef8d16961	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a59-0890000000-3cf388fba8fa8d8c71c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zgi-3900000000-d9076b1f982bb761e4d8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-3874a5bb4f8018ca98f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0290000000-5279a8483c3501403c8b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-6960000000-d499eb0b418ec856a3b6	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

Not Available

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

75918

PubChem Compound ID

43855

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Amfenac sodium (CHEM019893)

Structure for CHEM019893: Amfenac sodium