ContaminantDB: Pantoprazole Sulfone

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

Record Information

Version

1.0

Creation Date

2016-06-03 13:40:54 UTC

Update Date

2016-11-09 01:23:24 UTC

Accession Number

CHEM045779

Identification

Common Name

Pantoprazole Sulfone

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-(Difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methanesulphonyl]-1H-1,3-benzodiazole	Generator
5-Difluoromethoxy-2-((3,4 dimethoxy-2-pyridyl)methylsulfonyl)-1H-benzimidazole	MeSH
DMMPM	MeSH
Pantoprazole sulphone	Generator

Chemical Formula

C₁₆H₁₅F₂N₃O₅S

Average Molecular Mass

399.370 g/mol

Monoisotopic Mass

399.070 g/mol

CAS Registry Number

127780-16-9

IUPAC Name

6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methanesulfonyl]-1H-1,3-benzodiazole

Traditional Name

5-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methanesulfonyl]-3H-1,3-benzodiazole

SMILES

COC1=CC=NC(CS(=O)(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=C1OC

InChI Identifier

InChI=1S/C16H15F2N3O5S/c1-24-13-5-6-19-12(14(13)25-2)8-27(22,23)16-20-10-4-3-9(26-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)

InChI Key

FCJYMBZQIJDMMM-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
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	0.11 g/L	ALOGPS
logP	2.29	ALOGPS
logP	2.28	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	6.14	ChemAxon
pKa (Strongest Basic)	3.25	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	103.4 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	89.53 m³·mol⁻¹	ChemAxon
Polarizability	36.05 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	splash10-0pc0-1913000000-4cd4b06f61c6239eb863	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	splash10-0uxr-0192800000-85ee5615cc3f73596089	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-f069e0021fb158e51271	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-4900000000-1accbe9ef8b11ae13813	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0098000000-771ba35a66f4b8012b1d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0005-1490000000-24c56e908895b3bdd3ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02be-3790000000-0f5d10ce7d67b34fe4d0	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

HMDB0256115

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

169534

ChEBI ID

Not Available

PubChem Compound ID

195546

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

Pantoprazole Sulfone (CHEM045779)

Structure for CHEM045779: Pantoprazole Sulfone