ContaminantDB: Acebutolol hydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:09:45 UTC

Update Date

2016-11-09 01:15:47 UTC

Accession Number

CHEM018333

Identification

Common Name

Acebutolol hydrochloride

Class

Small Molecule

Description

The hydrochloride salt of acebutolol, prepared using equimolar amounts of acebutolol and hydrogen chloride.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(+-)-3'-Acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide monohydrochloride	ChEBI
3'-Acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide hydrochloride	ChEBI
DL-1-(2-Acetyl-4-butyramidophenoxy)-2-hydroxy-3-isopropylaminopropane hydrochloride	ChEBI
Neptal	ChEBI
Prent	ChEBI
Sectral	ChEBI

Chemical Formula

C₁₈H₂₉ClN₂O₄

Average Molecular Mass

372.887 g/mol

Monoisotopic Mass

372.182 g/mol

CAS Registry Number

34381-68-5

IUPAC Name

N-(3-acetyl-4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)butanimidic acid hydrochloride

Traditional Name

rhotral hydrochloride

SMILES

Cl.CCCC(O)=NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1

InChI Identifier

InChI=1S/C18H28N2O4.ClH/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3;/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23);1H

InChI Key

KTUFKADDDORSSI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Acetophenone
Anilide
Phenoxy compound
Benzoyl
Phenol ether
N-arylamide
Aryl alkyl ketone
Alkyl aryl ether
Monocyclic benzene moiety
Fatty amide
Benzenoid
Fatty acyl
Amino acid or derivatives
Secondary carboxylic acid amide
1,2-aminoalcohol
Secondary alcohol
Carboxamide group
Secondary amine
Carboxylic acid derivative
Secondary aliphatic amine
Ether
Organopnictogen compound
Hydrocarbon derivative
Organic oxide
Organic salt
Organic chloride salt
Amine
Alcohol
Organic zwitterion
Organic nitrogen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

hydrochloride (CHEBI:2380 )

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	0.14 g/L	ALOGPS
logP	1.4	ALOGPS
logP	-0.064	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	6.8	ChemAxon
pKa (Strongest Basic)	9.57	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	91.15 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	95.62 m³·mol⁻¹	ChemAxon
Polarizability	38.6 Å³	ChemAxon
Number of Rings	1	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 - LC-ESI-qTof , Positive	splash10-014i-3931000000-26697b836ba3236aac3e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-000i-0119000000-2a329c2575971f374a1b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-014i-3931000000-26697b836ba3236aac3e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0009000000-f2a32c486fb1c459bbbc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0009000000-f2a32c486fb1c459bbbc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0009000000-f2a32c486fb1c459bbbc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0009000000-0bac1ffe50b58c485454	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0009000000-0bac1ffe50b58c485454	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0009000000-0bac1ffe50b58c485454	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

DBSALT000192

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

Acebutolol

Chemspider ID

Not Available

ChEBI ID

2380

PubChem Compound ID

36816

Kegg Compound ID

C07677

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Acebutolol hydrochloride (CHEM018333)

Structure for CHEM018333: Acebutolol hydrochloride