ContaminantDB: Bromfenac

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:23:56 UTC

Update Date

2016-11-09 01:17:27 UTC

Accession Number

CHEM022209

Identification

Common Name

Bromfenac

Class

Small Molecule

Description

Bromfenac is a nonsteroidal anti-inflammatory drug (NSAID) for ophthalmic use. Ophthalmic NSAIDs are becoming a cornerstone for the management of ocular pain and inflammation. Their well-characterized anti-inflammatory activity, analgesic property, and established safety record have also made NSAIDs an important tool to optimize surgical outcomes.

Contaminant Sources

HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-3-(4-bromobenzoyl)benzeneacetic acid	ChEBI
[2-Amino-3-(4-bromo-benzoyl)-phenyl]-acetic acid	ChEBI
Bromfenaco	ChEBI
Bromfenacum	ChEBI
2-Amino-3-(4-bromobenzoyl)benzeneacetate	Generator
[2-Amino-3-(4-bromo-benzoyl)-phenyl]-acetate	Generator
Bromfenac sodium	HMDB
Xibrom	HMDB
Sodium bromfenac	HMDB
Wyeth brand OF sodium bromfenac	HMDB
Duract	HMDB
ISV-303	HMDB

Chemical Formula

C₁₅H₁₂BrNO₃

Average Molecular Mass

334.165 g/mol

Monoisotopic Mass

333.000 g/mol

CAS Registry Number

91714-94-2

IUPAC Name

2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid

Traditional Name

bromfenac

SMILES

NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1

InChI Identifier

InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)

InChI Key

ZBPLOVFIXSTCRZ-UHFFFAOYSA-N

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
Diphenylmethane
Aryl-phenylketone
Benzoyl
Aryl ketone
Aniline or substituted anilines
Bromobenzene
Halobenzene
Aryl bromide
Aryl halide
Vinylogous amide
Amino acid
Amino acid or derivatives
Ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organohalogen compound
Organopnictogen compound
Organobromide
Organonitrogen compound
Carbonyl group
Amine
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Primary amine
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organobromine compound (CHEBI:240107 )
benzophenones (CHEBI:240107 )
substituted aniline (CHEBI:240107 )
aromatic amino acid (CHEBI:240107 )

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	0.013 g/L	ALOGPS
logP	3	ALOGPS
logP	3.66	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.81	ChemAxon
pKa (Strongest Basic)	1.59	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	80.39 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	80.26 m³·mol⁻¹	ChemAxon
Polarizability	29.93 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-2942000000-55d5af00fe6fa398bead	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-000i-5391000000-a985cfcf083f34c1b155	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00lr-0039000000-8bc362a4cdf601ba45d1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0292000000-5eada8c7771779cb0353	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0540-2950000000-5f5aed8a6d28056c567a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001r-0059000000-17d7c340ec08a0adaba2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001r-1298000000-1d237d5738d709e7bf6d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zgi-3892000000-27126ed6eaa7f4fe957e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00lr-0029000000-f6ac38419ec90ea82b48	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0922000000-65ab9952df50df9d5a8a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0920000000-17efdd1a42d366c24941	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-44cbc50fb0fa3719a78c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-1190000000-61dfc1dbf6f576473d58	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-003i-4091000000-4388b82a5f2e1d637fdd	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

DB00963

HMDB ID

HMDB0015098

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

Chemspider ID

ChEBI ID

PubChem Compound ID

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

Bromfenac (CHEM022209)

Structure for CHEM022209: Bromfenac