ContaminantDB: Lansoprazole

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (2)XML

Record Information

Version

1.0

Creation Date

2016-05-22 03:42:42 UTC

Update Date

2026-05-14 16:39:07 UTC

Accession Number

CHEM016753

Identification

Common Name

Lansoprazole

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Human Neurotoxin

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
AG 1749	ChEBI
Bamalite	ChEBI
Lansoprazol	ChEBI
Lansoprazolum	ChEBI
Lanzol	ChEBI
Lanzopral	ChEBI
Lanzul	ChEBI
Limpidex	ChEBI
Monolitum	ChEBI
Ogastro	ChEBI
Opiren	ChEBI
Prevacid	ChEBI
Prezal	MeSH
Ulpax	MeSH
Lansol	MeSH
Lansoprazole sodium	MeSH
Pro ulco	MeSH
Promeco	MeSH
Zoton	MeSH
Agopton	MeSH
Ogast	MeSH
Takepron	MeSH
2-(((3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl)methyl)sulfinyl)benzimidazole	MeSH
Lansoprazoles	MeSH
Lanzor	MeSH
Sodium, lansoprazole	MeSH
Amarin	HMDB
Aprazol	HMDB
Blason	HMDB
Ketian	HMDB
Lancid	HMDB
Lanfast	HMDB
Lanproton	HMDB
Lansopep	HMDB
Lansophed	HMDB
Lansox	HMDB
Lanston	HMDB
Lanz	HMDB
Lanzo	HMDB
Lapraz	HMDB
Lasoprol	HMDB
Linamarin	HMDB
Mesactol	HMDB
Lansoprazole hormona brand	MeSH, HMDB
Lansoprazole tecnobio brand	MeSH, HMDB
Lansoprazole wyeth brand	MeSH, HMDB
Vinas brand OF lansoprazole	MeSH, HMDB
Wyeth brand OF lansoprazole	MeSH, HMDB
Almirall brand OF lansoprazole	MeSH, HMDB
Lansoprazole abbot brand	MeSH, HMDB
Lansoprazole hoechst brand	MeSH, HMDB
Lansoprazole takeda brand	MeSH, HMDB
Salvar brand OF lansoprazole	MeSH, HMDB
Takeda brand OF lansoprazole	MeSH, HMDB
tecnobio Brand OF lansoprazole	MeSH, HMDB
Abbot brand OF lansoprazole	MeSH, HMDB
Hoechst brand OF lansoprazole	MeSH, HMDB
Lansoprazole lederle brand	MeSH, HMDB
Lansoprazole promeco brand	MeSH, HMDB
Lansoprazole vinas brand	MeSH, HMDB
Lederle brand OF lansoprazole	MeSH, HMDB
Hormona brand OF lansoprazole	MeSH, HMDB
Lansoprazole almirall brand	MeSH, HMDB
Lansoprazole salvar brand	MeSH, HMDB
Lansoprazole tap brand	MeSH, HMDB
promeco Brand OF lansoprazole	MeSH, HMDB
TAP brand OF lansoprazole	MeSH, HMDB

Chemical Formula

C₁₆H₁₄F₃N₃O₂S

Average Molecular Mass

369.361 g/mol

Monoisotopic Mass

369.076 g/mol

CAS Registry Number

103577-45-3

IUPAC Name

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

Traditional Name

lansoprazole

SMILES

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

InChI Identifier

InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)

InChI Key

MJIHNNLFOKEZEW-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
Heteroaromatic compound
Sulfoxide
Azacycle
Sulfinyl compound
Ether
Hydrocarbon derivative
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Alkyl fluoride
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Alkyl halide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

sulfoxide (CHEBI:6375 )
pyridines (CHEBI:6375 )
benzimidazoles (CHEBI:6375 )

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	0.25 g/L	ALOGPS
logP	2.84	ALOGPS
logP	3.03	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.35	ChemAxon
pKa (Strongest Basic)	4.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	67.87 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	87.61 m³·mol⁻¹	ChemAxon
Polarizability	34.59 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-3692000000-7bae74d48caf51b77e10	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0udi-0090000000-502b719a981f262577ba	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0uxr-0890000000-2734547f6dc584ba4877	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-053i-0930000000-94e6e179919ee803d567	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-0006-0339000000-30ca3e1162573d0632eb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-03di-0900000000-1676d647709a023eb1d8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-03di-0900000000-95a3126e9d69aa2812d6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-03di-0900000000-0bb1e54ec8c7d6bb5746	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-03di-0900000000-52d969183040eb21720c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-03di-0900000000-bba914a2bd85fb3b0823	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-02u0-0900000000-10a04626464fa2bcd6f9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-014i-2900000000-14157d06ad23e343435e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-02t9-8900000000-025e7246e314127a8422	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-03xr-9300000000-6a804721218ef90d3f61	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0udi-0290000000-a108432755e4f5916f6e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0udi-0390000000-b8a59093f6b667fae5e4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0fs9-0790000000-a2f5e86f6faaab508112	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-00li-0940000000-cc60a0c246e3fc1399d6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0pvr-0910000000-3c73fbb04b031d6b077d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0a4i-1900000000-731f4b8d7ac3ecfe924e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fk9-0179000000-5cfcc8f944fb98b8de94	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0392000000-337f7fc96032201fb855	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pi0-3910000000-4c5108c4c3adf0b5f96d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0719000000-5e77bdceea9908f5d4ec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-3ed397c90e44d64dd400	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-3901000000-0a4de90a6a2e2069b266	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum