ContaminantDB: Naproxol

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (25)XML

Record Information

Version

1.0

Creation Date

2016-05-22 05:24:43 UTC

Update Date

2026-04-15 16:59:30 UTC

Accession Number

CHEM018634

Identification

Common Name

Naproxol

Class

Small Molecule

Description

An aromatic ether in which the substituents on oxygen are 6--2-naphthyl and methyl.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(-)-(S)-6-Methoxy-beta-methyl-2-naphthaleneethanol	ChEBI
(-)-2-(6-Methoxy-2-naphthyl)-1-propanol	ChEBI
(-)-6-Methoxy-beta-methyl-2-naphthaleneethanol	ChEBI
(S)-(-)-2-(6-Methoxy-2-naphthyl)-1-propanol	ChEBI
(-)-(S)-6-Methoxy-b-methyl-2-naphthaleneethanol	Generator
(-)-(S)-6-Methoxy-β-methyl-2-naphthaleneethanol	Generator
(-)-6-Methoxy-b-methyl-2-naphthaleneethanol	Generator
(-)-6-Methoxy-β-methyl-2-naphthaleneethanol	Generator

Chemical Formula

C₁₄H₁₆O₂

Average Molecular Mass

216.280 g/mol

Monoisotopic Mass

216.115 g/mol

CAS Registry Number

26159-36-4

IUPAC Name

(2S)-2-(6-methoxynaphthalen-2-yl)propan-1-ol

Traditional Name

naproxol

SMILES

[H][C@@](C)(CO)C1=CC2=CC=C(OC)C=C2C=C1

InChI Identifier

InChI=1S/C14H16O2/c1-10(9-15)11-3-4-13-8-14(16-2)6-5-12(13)7-11/h3-8,10,15H,9H2,1-2H3/t10-/m1/s1

InChI Key

LTRANDSQVZFZDG-SNVBAGLBSA-N

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
Ether
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

aromatic ether (CHEBI:61022 )

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	0.011 g/L	ALOGPS
logP	3.37	ALOGPS
logP	2.69	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	15.38	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	65.01 m³·mol⁻¹	ChemAxon
Polarizability	24.78 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014j-0980000000-126a5cdd345fd207d97f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0920000000-49a41427b031a9bfbb3c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06ed-0900000000-cb02890da288d02b96e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0390000000-a00e76f2ba56d3bc13c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0940000000-6adfa0d568688d62651e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-066r-1900000000-a23e7221b53b085e5e68	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

61022

PubChem Compound ID

3032818

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

Naproxol (CHEM018634)

Structure for CHEM018634: Naproxol