ContaminantDB: Pranoprofen

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:45:16 UTC

Update Date

2016-11-09 01:15:28 UTC

Accession Number

CHEM016843

Identification

Common Name

Pranoprofen

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Elicapric	Kegg
2-(5H-(1)Benzopyrano(2,3-b)pyridin-7-yl)propionic acid	HMDB
Niflan	HMDB
Pyranoprofen	HMDB
Alcon brand OF pranoprofen	HMDB
Oftalar	HMDB
Pyranoprofen, methyl-14C-labeled	HMDB
Nifran	HMDB
Zaltoprofen	HMDB
alpha-Methyl-5H-(1)benzopyrano(2,3-b)pyridine-7-acetic acid	HMDB

Chemical Formula

C₁₅H₁₃NO₃

Average Molecular Mass

255.269 g/mol

Monoisotopic Mass

255.090 g/mol

CAS Registry Number

52549-17-4

IUPAC Name

2-{5H-chromeno[2,3-b]pyridin-7-yl}propanoic acid

Traditional Name

nifran

SMILES

CC(C(O)=O)C1=CC2=C(OC3=C(C2)C=CC=N3)C=C1

InChI Identifier

InChI=1S/C15H13NO3/c1-9(15(17)18)10-4-5-13-12(7-10)8-11-3-2-6-16-14(11)19-13/h2-7,9H,8H2,1H3,(H,17,18)

InChI Key

TVQZAMVBTVNYLA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as chromeno[2,3-b]pyridines. These are aromatic heteropolycyclic compounds containing pyridine linearly fused to the pyran moiety of a benzofuran ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Chromeno[2,3-b]pyridines

Alternative Parents

Substituents

Chromeno[2,3-b]pyridine
Diaryl ether
Pyranopyridine
Pyridine
Benzenoid
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Azacycle
Oxacycle
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	1.03 g/L	ALOGPS
logP	2.54	ALOGPS
logP	2.94	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.63	ChemAxon
pKa (Strongest Basic)	2.24	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	59.42 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	70.02 m³·mol⁻¹	ChemAxon
Polarizability	26.86 Å³	ChemAxon
Number of Rings	3	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	splash10-08fu-1890000000-06505a892e2e2aed0e0f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-022i-9462000000-4191e21cb4b02a2b9671	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0a4i-1290000000-d70f1e7dd20d79171ae0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0190000000-e9c78a74d4465ba69b46	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0bt9-0890000000-bc64637f97b4cff48a76	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f89-7920000000-3fde175d5b48bf0e3ef9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-72e6f45760375de08453	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0r00-1690000000-b46bd230b22f70dda696	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05e9-8910000000-0a612e2d3f37cb1222ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ik9-0090000000-9cac6023373e2d923ff2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03e9-0790000000-27d0c341d1a00f9d5708	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0940000000-187a7725619603f7526c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0090000000-1702e41fb5c3e67d812b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0090000000-dfe05bb77b2c5ab262ea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0r03-1920000000-df4301dd691dfbf6022d	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

DB13514

HMDB ID

HMDB0041996

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

Pranoprofen

Chemspider ID

4719

ChEBI ID

Not Available

PubChem Compound ID

4888

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

Pranoprofen (CHEM016843)

Structure for CHEM016843: Pranoprofen