ContaminantDB: Quinine hemisulfate salt monohydrate

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:54:21 UTC

Update Date

2016-11-09 01:16:09 UTC

Accession Number

CHEM020195

Identification

Common Name

Quinine hemisulfate salt monohydrate

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6'-Methoxycinchonan-9-ol sulfate dihydrate, (8alpha,9R)-,(2:1) (salt)	ChEBI
Cinchonan-9-ol, 6'-methoxy-, (8alpha,9R)-, sulfate(2:1) (salt), dihydrate	ChEBI
Qualaquin	ChEBI
6'-Methoxycinchonan-9-ol sulfate dihydrate, (8a,9R)-,(2:1) (salt)	Generator
6'-Methoxycinchonan-9-ol sulfate dihydrate, (8α,9R)-,(2:1) (salt)	Generator
6'-Methoxycinchonan-9-ol sulfuric acid dihydric acid, (8a,9R)-,(2:1) (salt)	Generator
6'-Methoxycinchonan-9-ol sulfuric acid dihydric acid, (8alpha,9R)-,(2:1) (salt)	Generator
6'-Methoxycinchonan-9-ol sulfuric acid dihydric acid, (8α,9R)-,(2:1) (salt)	Generator
6'-Methoxycinchonan-9-ol sulphate dihydrate, (8a,9R)-,(2:1) (salt)	Generator
6'-Methoxycinchonan-9-ol sulphate dihydrate, (8alpha,9R)-,(2:1) (salt)	Generator
6'-Methoxycinchonan-9-ol sulphate dihydrate, (8α,9R)-,(2:1) (salt)	Generator
6'-Methoxycinchonan-9-ol sulphuric acid dihydric acid, (8a,9R)-,(2:1) (salt)	Generator
6'-Methoxycinchonan-9-ol sulphuric acid dihydric acid, (8alpha,9R)-,(2:1) (salt)	Generator
6'-Methoxycinchonan-9-ol sulphuric acid dihydric acid, (8α,9R)-,(2:1) (salt)	Generator
Cinchonan-9-ol, 6'-methoxy-, (8a,9R)-, sulfate(2:1) (salt), dihydrate	Generator
Cinchonan-9-ol, 6'-methoxy-, (8a,9R)-, sulfuric acid(2:1) (salt), dihydric acid	Generator
Cinchonan-9-ol, 6'-methoxy-, (8a,9R)-, sulphate(2:1) (salt), dihydrate	Generator
Cinchonan-9-ol, 6'-methoxy-, (8a,9R)-, sulphuric acid(2:1) (salt), dihydric acid	Generator
Cinchonan-9-ol, 6'-methoxy-, (8alpha,9R)-, sulfuric acid(2:1) (salt), dihydric acid	Generator
Cinchonan-9-ol, 6'-methoxy-, (8alpha,9R)-, sulphate(2:1) (salt), dihydrate	Generator
Cinchonan-9-ol, 6'-methoxy-, (8alpha,9R)-, sulphuric acid(2:1) (salt), dihydric acid	Generator
Cinchonan-9-ol, 6'-methoxy-, (8α,9R)-, sulfate(2:1) (salt), dihydrate	Generator
Cinchonan-9-ol, 6'-methoxy-, (8α,9R)-, sulfuric acid(2:1) (salt), dihydric acid	Generator
Cinchonan-9-ol, 6'-methoxy-, (8α,9R)-, sulphate(2:1) (salt), dihydrate	Generator
Cinchonan-9-ol, 6'-methoxy-, (8α,9R)-, sulphuric acid(2:1) (salt), dihydric acid	Generator
Quinine sulfuric acid dihydric acid	Generator
Quinine sulphate dihydrate	Generator
Quinine sulphuric acid dihydric acid	Generator
(R)-[(2S,4S,5R)-5-Ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;sulfate;dihydrate	Generator
(R)-[(2S,4S,5R)-5-Ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;sulfuric acid;dihydric acid	Generator
(R)-[(2S,4S,5R)-5-Ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;sulphate;dihydrate	Generator
(R)-[(2S,4S,5R)-5-Ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;sulphuric acid;dihydric acid	Generator
Alphapharm brand OF quinine sulfate	MeSH
Aventis brand OF quinine bisulfate	MeSH
Biquinate	MeSH
Bisulfate, quinine	MeSH
Fawns and mcallan brand OF quinine bisulfate	MeSH
Fawns and mcallan brand OF quinine sulfate	MeSH
Foy brand OF quinine sulfate	MeSH
Hoechst brand OF quinine sulfate	MeSH
Hydrochloride, quinine	MeSH
Innotech brand OF quinine hydrochloride	MeSH
Lafran brand OF quinine hydrochloride	MeSH
Legatrim	MeSH
Myoquin	MeSH
Odan brand OF quinine sulfate	MeSH
Plough brand OF quinine sulfate	MeSH
Prosana brand OF quinine bisulfate	MeSH
Quinamm	MeSH
Quinbisan	MeSH
Quinbisul	MeSH
Quindan	MeSH
Quinimax	MeSH
Quinine	MeSH
Quinine bisulfate	MeSH
Quinine hydrochloride	MeSH
Quinine lafran	MeSH
Quinine sulfate	MeSH
Quinine sulphate	MeSH
Quinine-odan	MeSH
Quinoctal	MeSH
Quinson	MeSH
Quinsul	MeSH
Strema	MeSH
Sulfate, quinine	MeSH
Sulphate, quinine	MeSH
Surquina	MeSH

Chemical Formula

C₄₀H₅₄N₄O₁₀S

Average Molecular Mass

782.950 g/mol

Monoisotopic Mass

782.356 g/mol

CAS Registry Number

207671-44-1

IUPAC Name

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

Traditional Name

bis(quinine) sulfuric acid dihydrate

SMILES

O.O.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.[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/2C20H24N2O2.H2O4S.2H2O/c2*1-3-13-12-22-9-7-14(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;;/h2*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4);2*1H2/t2*13-,14-,19-,20+;;;/m00.../s1

InChI Key

ZHNFLHYOFXQIOW-LPYZJUEESA-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
Aralkylamine
Piperidine
Pyridine
Organic sulfate salt
Benzenoid
Organic sulfuric acid or derivatives
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
1,2-aminoalcohol
Organoheterocyclic compound
Ether
Azacycle
Organic salt
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Alcohol
Aromatic alcohol
Organopnictogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Organic zwitterion
Aromatic heteropolycyclic compound

Molecular Framework

Not Available

External Descriptors

hydrate (CHEBI:52251 )

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	8	ChemAxon
Refractivity	94.69 m³·mol⁻¹	ChemAxon
Polarizability	36.06 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	1	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-0000000900-4754360dcba456116989	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000900-4754360dcba456116989	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0000000900-4754360dcba456116989	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000000900-5f81f10da35bb6612c85	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0000000900-5f81f10da35bb6612c85	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0000000900-5f81f10da35bb6612c85	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

52251

PubChem Compound ID

16211610

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 hemisulfate salt monohydrate (CHEM020195)

Structure for CHEM020195: Quinine hemisulfate salt monohydrate