ContaminantDB: Labetalol hydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:50:12 UTC

Update Date

2026-04-05 22:04:05 UTC

Accession Number

CHEM018010

Identification

Common Name

Labetalol hydrochloride

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Normodyne	Kegg
Trandate	Kegg
Trandic acid	Generator
2-Hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzene-1-carboximidate hydrochloride	Generator
Albetol	MeSH
apo-Labetalol	MeSH
Celltech brand OF labetalol hydrochloride	MeSH
Labetalol, (R,R)-isomer	MeSH
Presolol	MeSH
Schering brand OF labetalol hydrochloride	MeSH
Shire brand OF labetalol hydrochloride	MeSH
ApoLabetalol	MeSH
Dilevalol	MeSH
Kern brand OF labetalol hydrochloride	MeSH
Labetalol	MeSH
R,R-Labetalol	MeSH
Alphapharm brand OF labetalol hydrochloride	MeSH
glaxo Wellcome brand OF labetalol hydrochloride	MeSH
Labetolol	MeSH
Leiras brand OF labetalol hydrochloride	MeSH
R,R Labetalol	MeSH
Sigma brand OF labetalol hydrochloride	MeSH
apo Labetalol	MeSH
Apotex brand OF labetalol hydrochloride	MeSH
faro Brand OF labetalol hydrochloride	MeSH
GlaxoSmithKline brand OF labetalol hydrochloride	MeSH
Hydrochloride, labetalol	MeSH

Chemical Formula

C₁₉H₂₅ClN₂O₃

Average Molecular Mass

364.866 g/mol

Monoisotopic Mass

364.155 g/mol

CAS Registry Number

32780-64-6

IUPAC Name

2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzene-1-carboximidic acid hydrochloride

Traditional Name

dilevalol hydrochloride

SMILES

Cl.CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(O)=N)=C(O)C=C1

InChI Identifier

InChI=1S/C19H24N2O3.ClH/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24;/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24);1H

InChI Key

WQVZLXWQESQGIF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as salicylamides. These are carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Salicylamides

Alternative Parents

Substituents

Salicylamide
Benzamide
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Vinylogous acid
Amino acid or derivatives
1,2-aminoalcohol
Carboxamide group
Secondary alcohol
Primary carboxylic acid amide
Secondary amine
Carboxylic acid derivative
Secondary aliphatic amine
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Alcohol
Organic oxygen compound
Aromatic alcohol
Amine
Organic nitrogen compound
Hydrochloride
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.047 g/L	ALOGPS
logP	1.83	ALOGPS
logP	1.99	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.69	ChemAxon
pKa (Strongest Basic)	10.12	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	96.57 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	105.65 m³·mol⁻¹	ChemAxon
Polarizability	36.29 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-3910000000-4dc55e5c32345f810e0c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0009000000-2e10a46b918ea3f672b0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0009000000-2e10a46b918ea3f672b0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0009000000-2e10a46b918ea3f672b0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0009000000-41b5f05f87737cd737a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0009000000-41b5f05f87737cd737a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0009000000-41b5f05f87737cd737a6	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

DBSALT000320

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

71412

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

Labetalol hydrochloride (CHEM018010)

Structure for CHEM018010: Labetalol hydrochloride