ContaminantDB: Penbutolol sulfate

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:10:00 UTC

Update Date

2016-11-09 01:15:47 UTC

Accession Number

CHEM018339

Identification

Common Name

Penbutolol sulfate

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
Bis((2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol); sulfate	Generator
Bis((2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol); sulphate	Generator
Bis((2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol); sulphuric acid	Generator
Penbutolol sulfate	MeSH
Sulfate, penbutolol	MeSH
Hoe 893D	MeSH
Penbutolol sulfate (2:1)	MeSH
Hoe-893D	MeSH
Hoe893d	MeSH
Betapressin	MeSH
Penbutolol	MeSH
PENBUTOLOL sulfuric acid	Generator
PENBUTOLOL sulphate	Generator
PENBUTOLOL sulphuric acid	Generator

Chemical Formula

C₃₆H₆₀N₂O₈S

Average Molecular Mass

680.940 g/mol

Monoisotopic Mass

680.407 g/mol

CAS Registry Number

38363-32-5

IUPAC Name

bis((2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol); sulfuric acid

Traditional Name

bis(loβ); sulfuric acid

SMILES

OS(O)(=O)=O.[H][C@](O)(CNC(C)(C)C)COC1=CC=CC=C1C1CCCC1.[H][C@](O)(CNC(C)(C)C)COC1=CC=CC=C1C1CCCC1

InChI Identifier

InChI=1S/2C18H29NO2.H2O4S/c2*1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14;1-5(2,3)4/h2*6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3;(H2,1,2,3,4)/t2*15-;/m00./s1

InChI Key

FEDSNBHHWZEYTP-ZFQYHYQMSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

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

Molecular Framework

Not Available

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	0.021 g/L	ALOGPS
logP	3.84	ALOGPS
logP	3.55	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	14.09	ChemAxon
pKa (Strongest Basic)	9.76	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	14	ChemAxon
Refractivity	86.6 m³·mol⁻¹	ChemAxon
Polarizability	34.59 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000009000-51eb6a22e95726929eef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000009000-51eb6a22e95726929eef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0000009000-51eb6a22e95726929eef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000009000-c22dc25f9faaef954f0c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0000009000-c22dc25f9faaef954f0c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0000009000-c22dc25f9faaef954f0c	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

Not Available

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

38010

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

Penbutolol sulfate (CHEM018339)

Structure for CHEM018339: Penbutolol sulfate