ContaminantDB: Propranolol hydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:30:28 UTC

Update Date

2016-11-09 01:15:23 UTC

Accession Number

CHEM016402

Identification

Common Name

Propranolol hydrochloride

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(+-)-1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanol hydrochloride	ChEBI
1-(1-Naphthyloxy)-2-hydroxy-3-isopropylaminopropane hydrochloride	ChEBI
1-(Isopropylamino)-3-(1-naphthoxy)-propan-2-ol hydrochloride	ChEBI
1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanol hydrochloride	ChEBI
1-Isopropylamino-3-(1-naphthoxy)-propan-2-ol-hydrochloride	ChEBI
Inderal	Kegg
Innopran XL	Kegg
Dociton	MeSH
Propranolol	MeSH
Anapriline	MeSH
Rexigen	MeSH
Anaprilin	MeSH
Obzidan	MeSH
Avlocardyl	MeSH
Dexpropranolol	MeSH
Propanolol	MeSH
Betadren	MeSH
Hydrochloride, propranolol	MeSH
Obsidan	MeSH

Chemical Formula

C₁₆H₂₂ClNO₂

Average Molecular Mass

295.804 g/mol

Monoisotopic Mass

295.134 g/mol

CAS Registry Number

318-98-9

IUPAC Name

1-(naphthalen-1-yloxy)-3-[(propan-2-yl)amino]propan-2-ol hydrochloride

Traditional Name

1-(isopropylamino)-3-(naphthalen-1-yloxy)propan-2-ol hydrochloride

SMILES

Cl.CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12

InChI Identifier

InChI=1S/C16H21NO2.ClH/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;/h3-9,12,14,17-18H,10-11H2,1-2H3;1H

InChI Key

ZMRUPTIKESYGQW-UHFFFAOYSA-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
Alkyl aryl ether
1,2-aminoalcohol
Secondary alcohol
Secondary aliphatic amine
Ether
Secondary amine
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrochloride
Hydrocarbon derivative
Organopnictogen compound
Amine
Organic oxygen compound
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

hydrochloride (CHEBI:8500 )

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	0.079 g/L	ALOGPS
logP	3.03	ALOGPS
logP	2.58	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	14.09	ChemAxon
pKa (Strongest Basic)	9.67	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	41.49 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	76.83 m³·mol⁻¹	ChemAxon
Polarizability	29.84 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
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-03di-0490000000-0745e4f1e00d9576e88d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-31154c9ae5db0c52274b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0090000000-31154c9ae5db0c52274b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0090000000-31154c9ae5db0c52274b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-effd0d2a107da82e2c6e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0090000000-effd0d2a107da82e2c6e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0090000000-effd0d2a107da82e2c6e	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

DBSALT000549

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

Propranolol

Chemspider ID

Not Available

ChEBI ID

8500

PubChem Compound ID

62882

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

Propranolol hydrochloride (CHEM016402)

Structure for CHEM016402: Propranolol hydrochloride