ContaminantDB: Pranolium chloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:30:18 UTC

Update Date

2016-11-09 01:15:52 UTC

Accession Number

CHEM018750

Identification

Common Name

Pranolium chloride

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Pranolium iodide, (+-)-isomer	MeSH
Dimethylpropranolol	MeSH
N,N-Dimethylpropranolol	MeSH
N,N-Dimethyl-1-isopropylamino-3-(1-naphthyloxy)propan-2-ol	MeSH
Pranolium	MeSH
Pranolium iodide	MeSH

Chemical Formula

C₁₈H₂₆ClNO₂

Average Molecular Mass

323.860 g/mol

Monoisotopic Mass

323.165 g/mol

CAS Registry Number

42879-47-0

IUPAC Name

[2-hydroxy-3-(naphthalen-1-yloxy)propyl]dimethyl(propan-2-yl)azanium chloride

Traditional Name

[2-hydroxy-3-(naphthalen-1-yloxy)propyl](isopropyl)dimethylazanium chloride

SMILES

[Cl-].CC(C)[N+](C)(C)CC(O)COC1=CC=CC2=CC=CC=C12

InChI Identifier

InChI=1S/C18H26NO2.ClH/c1-14(2)19(3,4)12-16(20)13-21-18-11-7-9-15-8-5-6-10-17(15)18;/h5-11,14,16,20H,12-13H2,1-4H3;1H/q+1;/p-1

InChI Key

LJZCWOISXLZEEU-UHFFFAOYSA-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
Alkyl aryl ether
Tetraalkylammonium salt
Quaternary ammonium salt
1,2-aminoalcohol
Secondary alcohol
Ether
Organic nitrogen compound
Organic zwitterion
Organic salt
Organic chloride salt
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Amine
Organic oxygen compound
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	0.00044 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-1.2	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	12.69	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	98.03 m³·mol⁻¹	ChemAxon
Polarizability	33.53 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-00di-0319000000-6b1f1a47159bae59b8f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0012-2961000000-d32ede228496b89f7fb2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-3900000000-576e991201ec4816e150	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00dl-0829000000-e7c5c40e28cebbae0fdd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-a08ff15633fab9cf57e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-0900000000-c33908bf5bc8db77908c	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

Not Available

PubChem Compound ID

39328

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

Pranolium chloride (CHEM018750)

Structure for CHEM018750: Pranolium chloride