ContaminantDB: Lansoprazole sulfone

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:18:18 UTC

Update Date

2016-11-09 01:17:24 UTC

Accession Number

CHEM022035

Identification

Common Name

Lansoprazole sulfone

Class

Small Molecule

Description

Lansoprazole sulfone is only found in individuals that have used or taken Lansoprazole. Lansoprazole sulfone is a metabolite of Lansoprazole. Lansoprazole sulfone belongs to the family of Sulfinylbenzimidazoles. These are polycyclic aromatic compounds containing a sulfinyl group attached at the position 2 of a benzimidazole moiety.

Contaminant Sources

HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Lansoprazole sulphone	Generator
2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulphonyl}-1H-1,3-benzodiazole	HMDB
Lansoprazole sulfone	MeSH

Chemical Formula

C₁₆H₁₄F₃N₃O₃S

Average Molecular Mass

385.361 g/mol

Monoisotopic Mass

385.071 g/mol

CAS Registry Number

Not Available

IUPAC Name

2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfonyl}-1H-1,3-benzodiazole

Traditional Name

2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfonyl}-1H-1,3-benzodiazole

SMILES

CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)(=O)C1=NC2=CC=CC=C2N1

InChI Identifier

InChI=1S/C16H14F3N3O3S/c1-10-13(20-7-6-14(10)25-9-16(17,18)19)8-26(23,24)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)

InChI Key

TVMJMCGRSSSSDJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sulfinylbenzimidazoles. These are polycyclic aromatic compounds containing a sulfinyl group attached at the position 2 of a benzimidazole moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzimidazoles

Sub Class

Sulfinylbenzimidazoles

Direct Parent

Sulfinylbenzimidazoles

Alternative Parents

Substituents

Sulfinylbenzimidazole
Alkyl aryl ether
Methylpyridine
Pyridine
Benzenoid
Azole
Imidazole
Sulfone
Sulfonyl
Heteroaromatic compound
Ether
Azacycle
Alkyl halide
Organopnictogen compound
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Alkyl fluoride
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
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	0.1 g/L	ALOGPS
logP	2.35	ALOGPS
logP	3.14	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	6.32	ChemAxon
pKa (Strongest Basic)	3.87	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	84.94 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	87.08 m³·mol⁻¹	ChemAxon
Polarizability	33.87 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-6961000000-6f26fcbc8a983e769ed6	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-0098000000-4826cc3ee4298941b0af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0390000000-61137cc8b9b3bc5f16d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-5910000000-16ad7cc4ae8f41221ee8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0918000000-6b868506d317335637d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-1920000000-88bca5ffbb0681578ebb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03e9-9600000000-4ed8dfb3f317d90eef61	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0009000000-aa73f76e04f9ed695b8c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uy0-0296000000-33c73a82746dd576f027	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05nr-1910000000-32dbbf8fb87b83567e7a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0009000000-1f32d1ba8dc12d68beb6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0kur-0649000000-e362c263da587f22011d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-1960000000-64a441378927b7e3e42c	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

HMDB0014009

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

8560827

ChEBI ID

Not Available

PubChem Compound ID

10385385

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

Lansoprazole sulfone (CHEM022035)

Structure for CHEM022035: Lansoprazole sulfone