ContaminantDB: Bisoprolol

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:21:35 UTC

Update Date

2016-11-09 01:17:26 UTC

Accession Number

CHEM022145

Identification

Common Name

Bisoprolol

Class

Small Molecule

Description

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds

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	ChEBI
(RS)-1-(4-(2-Isopropoxyethoxymethyl)phenoxy)-3-(isopropylamino)-2-propanol	ChEBI
Bisoprololum	ChEBI
(+-)-1-((a-(2-Isopropoxyethoxy)-p-tolyl)oxy)-3-(isopropylamino)-2-propanol	Generator
(+-)-1-((Α-(2-isopropoxyethoxy)-p-tolyl)oxy)-3-(isopropylamino)-2-propanol	Generator
Bisoprolol fumarate	HMDB
Bisoprolol fumerate	HMDB
Bisoprolol hemifumarate	HMDB
Bisoprolol fumarate (2:1) salt, (+-)-isomer	MeSH, HMDB
Bisoprolol, (-)-isomer	MeSH, HMDB
Bisoprolol, fumarate (1:1) salt	MeSH, HMDB
Merck brand OF bisoprolol fumarate	MeSH, HMDB
Bisoprolol hydrochloride	MeSH, HMDB
Bisoprolol, (+-)-isomer	MeSH, HMDB
Bisoprolol, fumarate (2:1) salt	MeSH, HMDB
Fumarate, bisoprolol	MeSH, HMDB
Bisoprolol fumarate (1:1) salt, (+-)-isomer	MeSH, HMDB
Bisoprolol methanesulfonate salt	MeSH, HMDB
Concor	MeSH, HMDB
Hydrochloride, bisoprolol	MeSH, HMDB

Chemical Formula

C₁₈H₃₁NO₄

Average Molecular Mass

325.443 g/mol

Monoisotopic Mass

325.225 g/mol

CAS Registry Number

66722-44-9

IUPAC Name

1-[(propan-2-yl)amino]-3-(4-{[2-(propan-2-yloxy)ethoxy]methyl}phenoxy)propan-2-ol

Traditional Name

1-{4-[(2-isopropoxyethoxy)methyl]phenoxy}-3-(isopropylamino)propan-2-ol

SMILES

CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1

InChI Identifier

InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3

InChI Key

VHYCDWMUTMEGQY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzylethers

Direct Parent

Benzylethers

Alternative Parents

Substituents

Benzylether
Phenoxy compound
Phenol ether
Alkyl aryl ether
1,2-aminoalcohol
Secondary alcohol
Dialkyl ether
Secondary amine
Secondary aliphatic amine
Ether
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organopnictogen compound
Amine
Organic oxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

secondary alcohol (CHEBI:3127 )
secondary amine (CHEBI:3127 )

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	12	ChemAxon
Refractivity	92.15 m³·mol⁻¹	ChemAxon
Polarizability	38.5 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-05g0-9851000000-9065ddf0b986c238395e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0006-9562000000-44cee6d913e8cf6bf735	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-004i-0109000000-564ffde4ea3f59c4126f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-014i-2903000000-5e5b905ef2026aa7f011	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-00xr-9800000000-99ce6ca7b3171d63af09	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-00di-9600000000-bfefc02f00a4439a34ba	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-05fr-9500000000-4b91d206ced038eff35c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0ab9-9400000000-dd6baeb57f900d719aa9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-004i-0209000000-0f37dcfed3fc1c82c470	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-014i-5902000000-dae2a435db6b3ea664cd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-05fr-9200000000-1cce569461a677bb6467	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-004i-0209000000-65dd49cd88f0ec134445	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-00or-5709000000-360e67ed724045a9c01b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-00ls-0900000000-9da1c89fab3eea35e2eb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0109000000-0803087ee41a5f4756c4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0009000000-4d3d24ad95cf8450432d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-014i-2903000000-a9ff8f842678e678f910	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-02vj-0902000000-601e7b32ea2f0c989a17	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-001j-0900000000-215dd14dd5c87dd8442f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-004i-0109000000-0e51abd9a44743e421b7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-05fr-9200000000-1462679b0a1084c8ae26	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00b9-4297000000-cc0bff99b7a745bbca62	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00xr-7491000000-d270467937f89462ccd9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-074l-9100000000-4cf48884e326a5069985	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ab9-5389000000-210c2d248c7ee6203c45	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-7790000000-a567fd9f374a204b97ff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9400000000-6a382f7e8c32a2d8a71c	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

DB00612

HMDB ID

HMDB0257069

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

2312

ChEBI ID

3127

PubChem Compound ID

Not Available

Kegg Compound ID

C06852

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Bisoprolol (CHEM022145)

Structure for CHEM022145: Bisoprolol