ContaminantDB: Orciprenaline sulfate

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:07:51 UTC

Update Date

2016-11-09 01:15:46 UTC

Accession Number

CHEM018291

Identification

Common Name

Orciprenaline 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
Orciprenaline sulfate	Kegg
Alupent	Kegg
Orciprenaline sulfuric acid	Generator
Orciprenaline sulphate	Generator
Orciprenaline sulphuric acid	Generator
Bis(5-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,3-diol); sulfate	Generator
Bis(5-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,3-diol); sulphate	Generator
Bis(5-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,3-diol); sulphuric acid	Generator
Metaproterenol sulfuric acid	Generator
Metaproterenol sulphate	Generator
Metaproterenol sulphuric acid	Generator
Novartis brand OF metaproterenol sulfate	MeSH
Metaproterenol	MeSH
Metaproterenol polistirex	MeSH
Alotec	MeSH
Astmopent	MeSH
Boehringer ingelheim brand OF metaproterenol sulfate	MeSH
GSK Brand OF metaproterenol sulfate	MeSH
Metaprel	MeSH
Orciprenaline	MeSH
Polistirex, metaproterenol	MeSH
Bis(5-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,3-diol)
sulfate
sulphate
sulphuric acid

Chemical Formula

C₂₂H₃₆N₂O₁₀S

Average Molecular Mass

520.594 g/mol

Monoisotopic Mass

520.209 g/mol

CAS Registry Number

5874-97-5

IUPAC Name

bis(5-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,3-diol); sulfuric acid

Traditional Name

bis(orciprenaline); sulfuric acid

SMILES

OS(O)(=O)=O.CC(C)NCC(O)C1=CC(O)=CC(O)=C1.CC(C)NCC(O)C1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/2C11H17NO3.H2O4S/c2*1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8;1-5(2,3)4/h2*3-5,7,11-15H,6H2,1-2H3;(H2,1,2,3,4)

InChI Key

MKFFGUZYVNDHIH-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Sulfuric acid
Aralkylamine
Monocyclic benzene moiety
Organic sulfuric acid or derivatives
1,2-aminoalcohol
Secondary alcohol
Secondary aliphatic amine
Secondary amine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Amine
Aromatic alcohol
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	6.92 g/L	ALOGPS
logP	-0.32	ALOGPS
logP	0.21	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	8.84	ChemAxon
pKa (Strongest Basic)	9.7	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	72.72 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	58.4 m³·mol⁻¹	ChemAxon
Polarizability	22.6 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	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	splash10-00di-0000090000-e5b1358e5c9e6625d1a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000090000-e5b1358e5c9e6625d1a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0000090000-e5b1358e5c9e6625d1a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000090000-a03fd486bba143f5d5e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0000090000-a03fd486bba143f5d5e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0000090000-a03fd486bba143f5d5e9	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

DBSALT000295

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

441333

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

Orciprenaline sulfate (CHEM018291)

Structure for CHEM018291: Orciprenaline sulfate