ContaminantDB: Dexpropranolol

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:04:54 UTC

Update Date

2016-11-09 01:15:45 UTC

Accession Number

CHEM018235

Identification

Common Name

Dexpropranolol

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	ChEBI
(+)-Propranolol	ChEBI
2R-Propranolol	ChEBI
D-Propranolol	ChEBI
Dexpropranololum	ChEBI
Dextropropranolol	ChEBI
R (+)-Propanolol	ChEBI
R-(+)-Propranolol	ChEBI
Dexpropranolol	ChEBI
Inderal	MeSH
Avlocardyl	MeSH
Hydrochloride, propranolol	MeSH
Propanolol	MeSH
Anaprilin	MeSH
Betadren	MeSH
Obzidan	MeSH
Propranolol	MeSH
Anapriline	MeSH
Dociton	MeSH
Obsidan	MeSH
Propranolol hydrochloride	MeSH
Rexigen	MeSH

Chemical Formula

C₁₆H₂₁NO₂

Average Molecular Mass

259.343 g/mol

Monoisotopic Mass

259.157 g/mol

CAS Registry Number

5051-22-9

IUPAC Name

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

Traditional Name

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

SMILES

CC(C)NC[C@@H](O)COC1=CC=CC2=C1C=CC=C2

InChI Identifier

InChI=1S/C16H21NO2/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/t14-/m1/s1

InChI Key

AQHHHDLHHXJYJD-CQSZACIVSA-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
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organopnictogen compound
Amine
Organic oxygen compound
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

propranolol (CHEBI:8736 )

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	30.03 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	splash10-03di-1290000000-2d6ddc1435f3b48e7189	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0g4i-9580000000-2e146983ce2a20302923	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05fv-9400000000-1ee35eae3a4de309c80f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4l-1690000000-4f37e99073c51d06c419	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-aacf3eb3805a8fb72454	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-1900000000-b607646c7ffdb9665d12	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

DB03322

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

8736

PubChem Compound ID

21138

Kegg Compound ID

C11193

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Dexpropranolol (CHEM018235)

Structure for CHEM018235: Dexpropranolol