ContaminantDB: QUININE BISULFATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:24:58 UTC

Update Date

2016-11-09 01:09:55 UTC

Accession Number

CHEM007387

Identification

Common Name

QUININE BISULFATE

Class

Small Molecule

Description

Not Available

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(R)-[(2S,4S,5R)-5-Ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol; sulfate	Generator
(R)-[(2S,4S,5R)-5-Ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol; sulphate	Generator
(R)-[(2S,4S,5R)-5-Ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol; sulphuric acid	Generator
Alphapharm brand OF quinine sulfate	MeSH
Hoechst brand OF quinine sulfate	MeSH
Lafran brand OF quinine hydrochloride	MeSH
Legatrim	MeSH
Odan brand OF quinine sulfate	MeSH
Quinamm	MeSH
Quinine lafran	MeSH
Surquina	MeSH
Quinimax	MeSH
Quinine hydrochloride	MeSH
Quinine sulphate	MeSH
Foy brand OF quinine sulfate	MeSH
Innotech brand OF quinine hydrochloride	MeSH
Plough brand OF quinine sulfate	MeSH
Quinine bisulfate	MeSH
Quinine sulfate	MeSH
Quinsul	MeSH
Quinine	MeSH
Aventis brand OF quinine bisulfate	MeSH
Fawns and mcallan brand OF quinine bisulfate	MeSH
Quinoctal	MeSH
Quinson	MeSH
Sulphate, quinine	MeSH
Bisulfate, quinine	MeSH
Hydrochloride, quinine	MeSH
Prosana brand OF quinine bisulfate	MeSH
Quinbisan	MeSH
Quinbisul	MeSH
Sulfate, quinine	MeSH
Biquinate	MeSH
Fawns and mcallan brand OF quinine sulfate	MeSH
Myoquin	MeSH
Quindan	MeSH
Quinine-odan	MeSH
Strema	MeSH
(R)-[(2S,4S,5R)-5-Ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol
sulfate
sulphate
sulphuric acid

Chemical Formula

C₂₀H₂₆N₂O₆S

Average Molecular Mass

422.500 g/mol

Monoisotopic Mass

422.151 g/mol

CAS Registry Number

549-56-4

IUPAC Name

(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol; sulfuric acid

Traditional Name

quinine; sulfuric acid

SMILES

OS(O)(=O)=O.[H][C@@](O)(C1=C2C=C(OC)C=CC2=NC=C1)[C@]1([H])C[C@]2([H])CCN1C[C@]2([H])C=C

InChI Identifier

InChI=1S/C20H24N2O2.H2O4S/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5(2,3)4/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4)/t13-,14-,19-,20+;/m0./s1

InChI Key

AKYHKWQPZHDOBW-DSXUQNDKSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as cinchona alkaloids. These are alkaloids structurally characterized by the presence of the cinchonan skeleton, which consists of a quinoline linked to an azabicyclo[2.2.2]octane moiety.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Cinchona alkaloids

Sub Class

Not Available

Direct Parent

Cinchona alkaloids

Alternative Parents

Substituents

Cinchonan-skeleton
4-quinolinemethanol
Quinoline
Anisole
Quinuclidine
Alkyl aryl ether
Sulfuric acid
Aralkylamine
Benzenoid
Pyridine
Piperidine
Heteroaromatic compound
Organic sulfuric acid or derivatives
1,2-aminoalcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Organoheterocyclic compound
Azacycle
Ether
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Alcohol
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Organic oxide
Aromatic alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

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	0.33 g/L	ALOGPS
logP	2.82	ALOGPS
logP	2.51	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	13.89	ChemAxon
pKa (Strongest Basic)	9.05	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	45.59 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	94.69 m³·mol⁻¹	ChemAxon
Polarizability	36.06 Å³	ChemAxon
Number of Rings	4	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000900000-18f4ac77291aab716693	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000900000-18f4ac77291aab716693	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0000900000-18f4ac77291aab716693	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-bf28162e3720da7c7950	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0000900000-bf28162e3720da7c7950	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0000900000-bf28162e3720da7c7950	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

11949689

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

QUININE BISULFATE (CHEM007387)

Structure for CHEM007387: QUININE BISULFATE