ContaminantDB: Nedocromil

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:44:02 UTC

Update Date

2016-11-09 01:15:28 UTC

Accession Number

CHEM016801

Identification

Common Name

Nedocromil

Class

Small Molecule

Description

A pyranoquinolone derivative that inhibits activation of inflammatory cells which are associated with asthma, including eosinophils, neutrophils, macrophages, mast cells, monocytes, and platelets.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
9-Ethyl-6,9-dihydro-4,6-dioxo-10-propyl-4H-pyrano(3,2-g)chinolin-2,8-dicarbonsaeure	ChEBI
9-Ethyl-6,9-dihydro-4,6-dioxo-10-propyl-4H-pyrano(3,2-g)quinoline-2,8-dicarboxylic acid	ChEBI
Nedocromilo	ChEBI
Nedocromilum	ChEBI
9-Ethyl-6,9-dihydro-4,6-dioxo-10-propyl-4H-pyrano(3,2-g)quinoline-2,8-dicarboxylate	Generator
Aventis brand OF nedocromil sodium	HMDB
Fisons brand OF nedocromil sodium	HMDB
Irtan	HMDB
Nedocromil, disodium salt, hydrate	HMDB
Rhône-poulenc rorer brand OF nedocromil sodium	HMDB
Vita brand OF nedocromil sodium	HMDB
Calcium, nedocromil	HMDB
Nedocromil calcium	HMDB
Rapitil	HMDB
Tilade	HMDB
Allergan brand OF nedocromil sodium	HMDB
Alocril	HMDB
Cetimil	HMDB
Nedocromil sodium	HMDB
Pantheon brand OF nedocromil sodium	HMDB
Tilaire	HMDB
ASTA medica brand OF nedocromil sodium	HMDB
Aventis behring brand OF nedocromil sodium	HMDB
Brionil	HMDB
Halamid	HMDB
Lesvi brand OF nedocromil sodium	HMDB
Nedocromil, calcium salt (1:1)	HMDB
Nedocromil, disodium salt	HMDB
Sodium, nedocromil	HMDB
Tilad	HMDB
Tilavist	HMDB

Chemical Formula

C₁₉H₁₇NO₇

Average Molecular Mass

371.341 g/mol

Monoisotopic Mass

371.101 g/mol

CAS Registry Number

69049-73-6

IUPAC Name

9-ethyl-4,6-dioxo-10-propyl-4H,6H,9H-chromeno[7,6-b]pyridine-2,8-dicarboxylic acid

Traditional Name

nedocromil

SMILES

CCCC1=C2N(CC)C(=CC(=O)C2=CC2=C1OC(=CC2=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)

InChI Key

RQTOOFIXOKYGAN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as chromenopyridines. These are aromatic heterocyclic compounds structurally characterized by a pyridine ring fused to a chromene moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Chromenopyridines

Alternative Parents

Substituents

Chromenopyridine
Quinoline-2-carboxylic acid
Chromone
Dihydroquinolone
Dihydroquinoline
Quinoline
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Pyranone
Benzenoid
Pyridine
Pyran
Dicarboxylic acid or derivatives
Vinylogous amide
Heteroaromatic compound
Oxacycle
Carboxylic acid derivative
Azacycle
Carboxylic acid
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic heterotricyclic compound (CHEBI:7492 )
dicarboxylic acid (CHEBI:7492 )

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	0.046 g/L	ALOGPS
logP	2.18	ALOGPS
logP	2.5	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	2.28	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	121.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	98.09 m³·mol⁻¹	ChemAxon
Polarizability	36.95 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	splash10-0fi3-1079000000-d564312728bd150fe31c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0ufr-5005970000-97881ce64a88f76b15bd	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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0uk9-0009000000-57e9552f630a97a5246d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kdi-0019000000-6cb1f3659f43e7f5db29	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001l-2090000000-e8513d13fffe0f308201	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00fr-0009000000-3558ecfc138178587c69	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00c0-0049000000-2dd8dd6be40621ec07ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05gj-1091000000-9a4f3989d5b3fd23a494	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0009000000-62e4880ac1e3f7a379c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00b9-0029000000-828027fa080faa0ba100	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053s-0091000000-e7da9ff3f608a7d6d7b4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0097000000-0ffc03875f16aae689cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0093000000-47cd9e316569c13d535d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0092000000-2cbe85dde82b160a062c	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

DB00716

HMDB ID

HMDB0014854

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

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Nedocromil (CHEM016801)

Structure for CHEM016801: Nedocromil