Pantoprazole (CED0002675)

Record Information
Version1.0
Creation Date2016-05-22 03:44:43 UTC
Update Date2026-08-19 15:07:23 UTC
Accession NumberCHEM016822
Identification
Common NamePantoprazole
ClassSmall Molecule
Description
Pantoprazole is an organic compound with the chemical formula C16H15F2N3O4S and an average molecular weight of 383.37 g/mol. Pantoprazole belongs to the sulfinylbenzimidazoles, a subclass of benzimidazoles within the organic compounds. It is further classified as an organoheterocyclic compound. The compound is found in or released from 15 recorded sources. Within healthcare, pharmaceuticals, and veterinary products, it is used as a drug for acid related disorders. Other recorded sources include food preservation in food, food processing, and cookware, as well as household cleaning and consumer products such as soap detergents, perfumes within detergents and soaps, cigar cigarettes, other smoking requisites, and non electric simulated smoking devices. It is also associated with electrical and electronic equipment, including electrodes, magnets, amplifiers, hybrid capacitors, and electrically stimulated smoking devices, among two others. Recorded exposure routes for pantoprazole include oral and intravenous administration. At the molecular level, pantoprazole interacts with three recorded protein targets. It acts as an inhibitor or modulator of the potassium-transporting ATPase alpha chain 1 (ATP4A), the potassium-transporting ATPase subunit beta (ATP4B), and N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (DDAH1).
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
PantoprazolChEBI
PantoprazolumChEBI
PantolocHMDB
Pantoprazole sodiumHMDB, MeSH
Pantoprazole sodium hydrateHMDB
PantozolHMDB
ProtonixHMDB, MeSH
Protonix i.v.HMDB
SK And F 96022MeSH, HMDB
SK And F-96022MeSH, HMDB
SK And F96022MeSH, HMDB
Chemical FormulaC16H15F2N3O4S
Average Molecular Mass383.370 g/mol
Monoisotopic Mass383.075 g/mol
CAS Registry Number102625-70-7
IUPAC Name6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole
Traditional Namepantoprazole
SMILESCOC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1
InChI IdentifierInChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
InChI KeyIQPSEEYGBUAQFF-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzimidazoles
Sub ClassSulfinylbenzimidazoles
Direct ParentSulfinylbenzimidazoles
Alternative Parents
Substituents
  • Sulfinylbenzimidazole
  • Alkyl aryl ether
  • 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 FrameworkAromatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.5 g/LALOGPS
logP2.11ALOGPS
logP2.18ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)9.15ChemAxon
pKa (Strongest Basic)3.55ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area86.33 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity90.05 m³·mol⁻¹ChemAxon
Polarizability35.17 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0pb9-2917000000-ff97714a7048457e737cNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0090000000-fdcf6f79acd06edd5401Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0090000000-51e30cd23db38362ad60Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0090000000-f102a8245343f84e3b0dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0090000000-2e08d1a0248a26126d5eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03fr-0940000000-25352b30e7648d902bc6Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0900000000-b7a2f038ef5f90fc95e1Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0900000000-66cb42b0034f31368f8eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0090000000-378124c9a24c3a502e9fNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0090000000-f102a8245343f84e3b0dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0090000000-5e51997385e26e7da0c1Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03fr-0950000000-44836f641a9ead0cf572Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0900000000-4eb2af1f8bb7c0592920Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0900000000-8da503184069a7677eadNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0090000000-8b9e209f5ce292385d34Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0290000000-2953e2577582bbfe2ad8Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0090000000-ce081988e6394cc11545Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0492000000-ad12657183be4d366241Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0f79-0940000000-4c3f08a4a30021511475Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0920000000-f4a7f9db8c3b4fc1476dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-f665417f17af100e2cffNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-87b455243d8a69f87d9aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-1900000000-b7fa8fc340e8423574aaNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0391000000-73c186ec001abcb34f6eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0f79-0940000000-ac37fdf680de7ab0411eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0920000000-aac8ca4662593728ba26Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-4a7e27a4f578c164c2b4Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-d3074931054ee514dbb8Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-1900000000-30364d1aec50b4c1f89bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0090000000-421c0585dcef1856540fNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udr-0950000000-507be5cae74281c438b7Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0090000000-378124c9a24c3a502e9fNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0ue9-0289000000-d714f2d3a3c5a7a88333Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0900000000-4eb2af1f8bb7c0592920Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03fr-0950000000-44836f641a9ead0cf572Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udr-0930000000-b766382c88987e20f59fNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0090000000-763e2a28b78aa26c9e22Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0090000000-fdcf6f79acd06edd5401Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0f79-0940000000-14dd77f8c56e102907a0Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0090000000-f102a8245343f84e3b0dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0950000000-9e451131e6db9a3e4280Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0900000000-b7a2f038ef5f90fc95e1Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0090000000-5e51997385e26e7da0c1Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0f79-0930000000-6ab63fcb6db4f68b10a3Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0090000000-51e30cd23db38362ad60Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0392000000-bf78718d699e1287747aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-851e3221a91d30ff3abcNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0090000000-b024e755a7550b675d08Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0290000000-7c56fa5f2d52d15bb597Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0920000000-a76c073c9d6ee85d9a91Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-01t9-0590000000-f60d12c7c38f821d3c59Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0090000000-8b9e209f5ce292385d34Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udr-0950000000-12ab77d0a344270e2a45Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0391000000-50481cbb37d7e5c4c041Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-28431124664ee388192cNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-9f396d1b9536b0015f81Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0910000000-eac09412f0ac0b6c81deNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-85155d88737fe5fce391Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0920000000-8f32e8cb22a320ff4822Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-18e7c9ffae0e19562189Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0920000000-064f3753690a9b7abc6bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0f79-0940000000-7c986526069d8b39dad1Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0090000000-8e58ead8b8ac001ccf60Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0091000000-4c6f66f6315cc81e601cNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0090000000-f91eead58df6c35498e7Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0090000000-2e08d1a0248a26126d5eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03fr-0940000000-25352b30e7648d902bc6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0f89-0049000000-cf44f6e1acbbe5e11901Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-0195000000-b9ddbe060d140986f041Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0f79-2923000000-8940dd032b12c808289aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0009000000-94d47ecfb7f86b84222cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-1339000000-5b299762989a09d50d81Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0f8i-4195000000-3a72f5276deae8c09ed0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0f89-0269000000-7859fa39b6c92b36c25bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-0951000000-b8fcd9a98afe57202c01Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00dr-0920000000-9401a0cb23ed9d8ca7d8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0059-0696000000-3af1933853b190d70a8fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0910000000-a69a0a09c36a3dde6567Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0910000000-953a0eba9a84d9d11b10Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
639.0Log mg/kg[360:1100]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
242Drugs for acid related disordersHealthcare, pharmaceuticals & veterinary productsNot Available
505AmplifiersElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
527MagnetsElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
531RelaysElectrical & Electronic EquipmentNot Available
545Food PreservationFood, food processing & cookwareNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
596AcaricidesAgriculture & land managementNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
632ApparelTextiles, leather & furnishingsNot Available
Pathways
4 pathways
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Fatty acid synthase structureClick to view 3D structureFatty acid synthaseP49327HumansPredicted (SEA)35.5771
Broad substrate specificity ATP-binding cassette transporter ABCG2 structureClick to view 3D structureBroad substrate specificity ATP-binding cassette transporter ABCG2Q9UNQ0HumansPredicted (SEA)159.98
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)1483.34
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)2323.96
Vascular endothelial growth factor receptor 2 structureClick to view 3D structureVascular endothelial growth factor receptor 2P35968HumansPredicted (SEA)2680.27
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)2984.66
Aurora kinase A structureClick to view 3D structureAurora kinase AO14965HumansPredicted (SEA)2210.45
Cytochrome P450 2C8 structureClick to view 3D structureCytochrome P450 2C8P10632HumansPredicted (SEA)618.434
Tyrosine-protein kinase Lck structureClick to view 3D structureTyrosine-protein kinase LckP06239HumansPredicted (SEA)2545.51
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)3770.0
Platelet-derived growth factor receptor alpha structureClick to view 3D structurePlatelet-derived growth factor receptor alphaP16234HumansPredicted (SEA)1651.26
Aurora kinase B structureClick to view 3D structureAurora kinase BQ96GD4HumansPredicted (SEA)2511.03
Hepatocyte growth factor receptor structureClick to view 3D structureHepatocyte growth factor receptorP08581HumansPredicted (SEA)2374.25
Receptor-interacting serine/threonine-protein kinase 2 structureClick to view 3D structureReceptor-interacting serine/threonine-protein kinase 2O43353HumansPredicted (SEA)756.85
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)2423.06
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)2974.07
Tyrosine-protein kinase ABL1 structureClick to view 3D structureTyrosine-protein kinase ABL1P00519HumansPredicted (SEA)2514.84
Click to view 3D structureSerine/threonine-protein kinase NLKQ9UBE8HumansPredicted (SEA)563.395
Cyclin-G-associated kinase structureClick to view 3D structureCyclin-G-associated kinaseO14976HumansPredicted (SEA)792.427
Atypical kinase COQ8A, mitochondrial structureClick to view 3D structureAtypical kinase COQ8A, mitochondrialQ8NI60HumansPredicted (SEA)437.123
Tyrosine-protein kinase Lyn structureClick to view 3D structureTyrosine-protein kinase LynP07948HumansPredicted (SEA)2206.17
Mast/stem cell growth factor receptor Kit structureClick to view 3D structureMast/stem cell growth factor receptor KitP10721HumansPredicted (SEA)2767.15
Platelet-derived growth factor receptor beta structureClick to view 3D structurePlatelet-derived growth factor receptor betaP09619HumansPredicted (SEA)2238.79
Proto-oncogene tyrosine-protein kinase Src structureClick to view 3D structureProto-oncogene tyrosine-protein kinase SrcP12931HumansPredicted (SEA)3046.32
Angiopoietin-1 receptor structureClick to view 3D structureAngiopoietin-1 receptorQ02763HumansPredicted (SEA)1316.74
Concentrations
Not Available
External Links
DrugBank IDDB00213
HMDB IDHMDB0244615
FooDB IDFDB023589
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkPantoprazole
Chemspider ID4517
ChEBI ID7915
PubChem Compound IDNot Available
Kegg Compound IDC11806
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11110229
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=11240974