ContaminantDB: Naproxen sodium

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:13:24 UTC

Update Date

2016-11-09 01:15:47 UTC

Accession Number

CHEM018410

Identification

Common Name

Naproxen sodium

Class

Small Molecule

Description

An organic sodium salt consisting of equimolar amounts of naproxen(1-) anions and sodium anions.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(-)-Sodium (S)-6-methoxy-alpha-methyl-2-naphthaleneacetate	ChEBI
Anaprox	Kegg
(-)-Sodium (S)-6-methoxy-a-methyl-2-naphthaleneacetate	Generator
(-)-Sodium (S)-6-methoxy-a-methyl-2-naphthaleneacetic acid	Generator
(-)-Sodium (S)-6-methoxy-alpha-methyl-2-naphthaleneacetic acid	Generator
(-)-Sodium (S)-6-methoxy-α-methyl-2-naphthaleneacetate	Generator
(-)-Sodium (S)-6-methoxy-α-methyl-2-naphthaleneacetic acid	Generator
Naprosin	MeSH
Naproxen	MeSH
Methoxypropiocin	MeSH
Proxen	MeSH
Naprosyn	MeSH
Synflex	MeSH
MNPA	MeSH
Aleve	MeSH
Sodium, naproxen	MeSH

Chemical Formula

C₁₄H₁₃NaO₃

Average Molecular Mass

252.245 g/mol

Monoisotopic Mass

252.076 g/mol

CAS Registry Number

26159-34-2

IUPAC Name

sodium (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

Traditional Name

sodium naproxen(1-)

SMILES

[Na+].[H][C@@](C)(C([O-])=O)C1=CC2=CC=C(OC)C=C2C=C1

InChI Identifier

InChI=1S/C14H14O3.Na/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10;/h3-9H,1-2H3,(H,15,16);/q;+1/p-1/t9-;/m0./s1

InChI Key

CDBRNDSHEYLDJV-FVGYRXGTSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Anisole
Alkyl aryl ether
Carboxylic acid salt
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organic alkali metal salt
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic salt
Organic sodium salt
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

organic sodium salt (CHEBI:7477 )

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	0.03 g/L	ALOGPS
logP	3.39	ALOGPS
logP	2.99	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4.19	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	49.36 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	75.69 m³·mol⁻¹	ChemAxon
Polarizability	24.43 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	splash10-114r-0190000000-5a7609b9bb6b12892749	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-1790000000-415ba312225f58ae0120	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0900000000-f7d29aaa2b86db16de1f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0190000000-a42b0f844626fa884f83	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0j4i-0790000000-fda8990e73af4d44cd91	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0900000000-255225230740912dc690	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

DBSALT000949

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

Naproxen

Chemspider ID

Not Available

ChEBI ID

7477

PubChem Compound ID

169117

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

Naproxen sodium (CHEM018410)

Structure for CHEM018410: Naproxen sodium