ContaminantDB: Bisoprolol fumarate

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:20:15 UTC

Update Date

2026-04-03 09:17:49 UTC

Accession Number

CHEM018560

Identification

Common Name

Bisoprolol fumarate

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(+-)-1-((alpha-(2-Isopropoxyethoxy)-p-tolyl)oxy)-3-(isopropylamino)-2-propanol fumarate (2:1) (salt)	ChEBI
(+-)-1-(p-((2-Isopropoxyethoxy)methyl)phenoxy)-3-isopropylamino-2-propanol hemifumarate	ChEBI
Zebeta	Kegg
(+-)-1-((a-(2-Isopropoxyethoxy)-p-tolyl)oxy)-3-(isopropylamino)-2-propanol fumarate (2:1) (salt)	Generator
(+-)-1-((a-(2-Isopropoxyethoxy)-p-tolyl)oxy)-3-(isopropylamino)-2-propanol fumaric acid (2:1) (salt)	Generator
(+-)-1-((alpha-(2-Isopropoxyethoxy)-p-tolyl)oxy)-3-(isopropylamino)-2-propanol fumaric acid (2:1) (salt)	Generator
(+-)-1-((Α-(2-isopropoxyethoxy)-p-tolyl)oxy)-3-(isopropylamino)-2-propanol fumarate (2:1) (salt)	Generator
(+-)-1-((Α-(2-isopropoxyethoxy)-p-tolyl)oxy)-3-(isopropylamino)-2-propanol fumaric acid (2:1) (salt)	Generator
(+-)-1-(p-((2-Isopropoxyethoxy)methyl)phenoxy)-3-isopropylamino-2-propanol hemifumaric acid	Generator
Bisoprolol fumaric acid	Generator
Bisoprolol, fumarate (1:1) salt	MeSH
Bisoprolol methanesulfonate salt	MeSH
Concor	MeSH
Hydrochloride, bisoprolol	MeSH
Bisoprolol fumarate (2:1) salt, (+-)-isomer	MeSH
Bisoprolol, (-)-isomer	MeSH
Fumarate, bisoprolol	MeSH
Bisoprolol, (+-)-isomer	MeSH
Bisoprolol	MeSH
Bisoprolol fumarate (1:1) salt, (+-)-isomer	MeSH
Bisoprolol hydrochloride	MeSH
Bisoprolol, fumarate (2:1) salt	MeSH
(e)-But-2-enedioate;1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol	Generator
Bisoprolol fumarate	MeSH
Merck brand OF bisoprolol fumarate	MeSH

Chemical Formula

C₄₀H₆₆N₂O₁₂

Average Molecular Mass

766.970 g/mol

Monoisotopic Mass

766.462 g/mol

CAS Registry Number

104344-23-2

IUPAC Name

(2E)-but-2-enedioic acid; bis(1-[(propan-2-yl)amino]-3-(4-{[2-(propan-2-yloxy)ethoxy]methyl}phenoxy)propan-2-ol)

Traditional Name

bis(bisoprolol); fumaric acid

SMILES

[H]\C(=C(\[H])C(O)=O)C(O)=O.CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1.CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1

InChI Identifier

InChI=1S/2C18H31NO4.C4H4O4/c2*1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4;5-3(6)1-2-4(7)8/h2*5-8,14-15,17,19-20H,9-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+

InChI Key

VMDFASMUILANOL-WXXKFALUSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Fatty acyl
Fatty acid
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Not Available

External Descriptors

fumarate salt (CHEBI:3128 )

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	0.071 g/L	ALOGPS
logP	2.3	ALOGPS
logP	2.2	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	14.09	ChemAxon
pKa (Strongest Basic)	9.67	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	59.95 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	92.15 m³·mol⁻¹	ChemAxon
Polarizability	38.99 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-014i-0000000900-e1bc9a93c506f8866858	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000900-e1bc9a93c506f8866858	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0000000900-e1bc9a93c506f8866858	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000000900-82fbff210a3a831cddc9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0000000900-82fbff210a3a831cddc9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0000000900-82fbff210a3a831cddc9	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

DBSALT001015

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

Bisoprolol

Chemspider ID

Not Available

ChEBI ID

3128

PubChem Compound ID

5281064

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

Bisoprolol fumarate (CHEM018560)

Structure for CHEM018560: Bisoprolol fumarate