Ranitidine (CED0002589)

Record Information
Version1.0
Creation Date2016-05-22 05:03:28 UTC
Update Date2026-08-19 02:35:31 UTC
Accession NumberCHEM018193
Identification
Common NameRanitidine
ClassSmall Molecule
Description
Ranitidine is an organic compound with the formula C13H22N4O3S and an average molecular weight of 314.40 g/mol. Ranitidine belongs to the amines, a subclass of organonitrogen compounds within the organic compounds. It is recorded as a treatment for gastroesophageal reflux disease (PMC1492602). The compound acts on two recorded protein targets as an antagonist/inhibitor of the Histamine H2 receptor (HRH2) and Acetylcholinesterase (ACHE). Exposure routes include oral, intravenous, intramuscular, and topical administration. Ranitidine has been found in or released from 27 recorded sources. These include healthcare, pharmaceuticals & veterinary products, specifically drugs for acid related disorders, as well as drinking water and water supply. Other sources include building & construction materials such as floors, ceilings, roofs, stairs and ramps, and sunshades awnings or outside screens. It is also associated with food, food processing & cookware, including the preparation of wort, wine or sparkling wine, and the preparation of malt. Additionally, it is found in household cleaning & consumer products, such as tobacco product cases, other smoking requisites, and non electric simulated smoking devices. Finally, it is linked to electrical & electronic equipment, including amplifiers, antennas, communication cables or conductors, colour television systems, auxiliary devices, and nine other sources.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
Dimethyl[(5-{[(2-{[1-(methylamino)-2-nitroethenyl]amino}ethyl)sulphanyl]methyl}furan-2-yl)methyl]amineGenerator
ZantacChEMBL
TritecChEMBL
1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulphanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamineGenerator
BiotidinMeSH
Hydrochloride, ranitidineMeSH
N (2-(((5-((dimethylamino)Methyl)-2-furanyl)methyl)thio)ethyl)-n'-methyl-2-nitro-1,1-ethenediamineMeSH
RanisenMeSH
RanitidinMeSH
RanitidineMeSH
Ranitidine hydrochlorideMeSH
SostrilMeSH
ZanticMeSH
Chemical FormulaC13H22N4O3S
Average Molecular Mass314.400 g/mol
Monoisotopic Mass314.141 g/mol
CAS Registry Number66357-35-5
IUPAC Namedimethyl[(5-{[(2-{[1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}furan-2-yl)methyl]amine
Traditional Namedimethyl[(5-{[(2-{[1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}furan-2-yl)methyl]amine
SMILESCNC(NCCSCC1=CC=C(CN(C)C)O1)=CN(=O)=O
InChI IdentifierInChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3
InChI KeyVMXUWOKSQNHOCA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentAralkylamines
Alternative Parents
Substituents
  • Aralkylamine
  • Furan
  • Heteroaromatic compound
  • C-nitro compound
  • Tertiary amine
  • Tertiary aliphatic amine
  • Organic nitro compound
  • Secondary aliphatic amine
  • Organic oxoazanium
  • Secondary amine
  • Thioether
  • Sulfenyl compound
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Oxacycle
  • Organoheterocyclic compound
  • Dialkylthioether
  • Organic 1,3-dipolar compound
  • Organooxygen compound
  • Organosulfur compound
  • Organic oxygen compound
  • Organic oxide
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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 Solubility0.08 g/LALOGPS
logP0.79ALOGPS
logP0.99ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)7.8ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.58 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity94.15 m³·mol⁻¹ChemAxon
Polarizability33.77 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-000i-3910000000-ede5724866f7f5f7da90Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-9300000000-1d03e6ff734b7944e6d0Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-2900000000-5714fa4fa950f80787b1Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0f89-9700000000-3d7b4a007282348d5382Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-006x-0900000000-af304d4ac09e4b8b2d62Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-2900000000-9f1066bc70f56ffe8da7Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-022c-0900000000-fc26c948652cddbc435dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0059-1900000000-325aed571abacb9d97ccNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0uea-6900000000-ea73b706cba412af6102Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-1900000000-5f73cd411c0bcaf7abb7Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0429000000-4c492db02805ab7f1baeNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-4900000000-0c233af5876e54787c8cNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-8900000000-030c865f407bd6c5707cNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0f89-9700000000-1a058e3796f11c7ad571Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-2900000000-e0c9e3a916cfd2d4fd8bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0009000000-8f1190f23bd90f0c3b38Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-1549000000-af62393506f3591718fbNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03fr-5900000000-95db7e388662e86b0520Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-1109000000-0f5426155ce76257c4a2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-5209000000-0972b4e84805dd27e403Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01rx-9400000000-99f0647bc9ec87274a68Not 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
2260.0Log mg/kg[1300:4000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
gastroesophageal reflux diseaseis_treatment_forNot AvailablePMC1492602
Exposure Sources
Source IDSourceSectorReference
115Drinking waterDrinking water & water supplyNot Available
242Drugs for acid related disordersHealthcare, pharmaceuticals & veterinary productsNot Available
495CeilingsBuilding & ConstructionNot Available
497FloorsBuilding & ConstructionNot Available
499RoofsBuilding & ConstructionNot Available
500Stairs And RampsBuilding & ConstructionNot Available
502Sunshades Awnings Or Outside ScreensBuilding & ConstructionNot Available
505AmplifiersElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
509Colour Television SystemsElectrical & Electronic EquipmentNot Available
510Communication Cables Or ConductorsElectrical & Electronic EquipmentNot Available
520Emergency Protective DevicesElectrical & Electronic EquipmentNot Available
525Line Transmission SystemsElectrical & Electronic EquipmentNot Available
527MagnetsElectrical & Electronic EquipmentNot Available
531RelaysElectrical & Electronic EquipmentNot Available
533Sparking PlugsElectrical & Electronic EquipmentNot Available
535Superconducting Magnets And Superconducting CoilsElectrical & Electronic EquipmentNot Available
538Thin Magnetic FilmsElectrical & Electronic EquipmentNot Available
539Video GamesElectrical & Electronic EquipmentNot Available
540X Ray TubesElectrical & Electronic EquipmentNot Available
547Preparation Of MaltFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
550Preparation Of WortFood, food processing & cookwareNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
567Tobacco Product CasesHousehold cleaning & consumer productsNot Available
577Watch ChainsHousehold itemsNot Available
578Making CigarsIndustrial manufacturing & chemical processingNot Available
579Manufacture Of Iron Or SteelIndustrial manufacturing & chemical processingNot Available
583Anchoring EquipmentMarine, shipping & aquacultureNot Available
584BuoysMarine, shipping & aquacultureNot Available
592Marine Propulsion Or SteeringMarine, shipping & aquacultureNot Available
593Nautical InstrumentsMarine, shipping & aquacultureNot Available
601Lawn MowersAgriculture & land managementNot Available
624Merry Go RoundsRecreation & sports surfacesNot Available
627Roulette GamesRecreation & sports surfacesNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
640Embroidering And TuftingTextiles, leather & furnishingsNot Available
645Inorganic FibresTextiles, leather & furnishingsNot Available
647Multicolour DyeingTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
653SewingTextiles, leather & furnishingsNot Available
654Sleeve LinksTextiles, leather & furnishingsNot Available
656Snap FastenersTextiles, leather & furnishingsNot Available
658Touch FastenersTextiles, leather & furnishingsNot Available
Pathways
3 pathways
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)7.55137
Cholinesterase structureClick to view 3D structureCholinesteraseP06276HumansPredicted (SEA)22.8098
Click to view 3D structureMuscarinic acetylcholine receptor M1P12657Mus musculusPredicted (SEA)0.389246
Click to view 3D structureMuscarinic acetylcholine receptor M2P10980Rattus norvegicusPredicted (SEA)13.4679
Histamine H2 receptor structureClick to view 3D structureHistamine H2 receptorP25021HumansPredicted (SEA)64.9263
Click to view 3D structureMultidrug and toxin extrusion protein 1Q96FL8HumansPredicted (SEA)0.622794
Click to view 3D structureHistamine H2 receptorP47747Cavia porcellusPredicted (SEA)9.6533
Click to view 3D structureMuscarinic acetylcholine receptor M2Q9ERZ4Mus musculusPredicted (SEA)0.622794
Click to view 3D structureCholinesteraseP81908Equus caballusPredicted (SEA)1330.13
Click to view 3D structureAcetylcholinesteraseO42275Electrophorus electricusPredicted (SEA)1474.23
POU domain, class 5, transcription factor 1 structureClick to view 3D structurePOU domain, class 5, transcription factor 1Q01860HumansPredicted (SEA)19.8516
Toll-like receptor 9 structureClick to view 3D structureToll-like receptor 9Q9NR96HumansPredicted (SEA)1963.05
Fatty acid synthase structureClick to view 3D structureFatty acid synthaseP49327HumansPredicted (SEA)2649.91
Click to view 3D structureBeta LactamaseQ932Y6Pseudomonas aeruginosaPredicted (SEA)2557.42
Click to view 3D structureAcetylcholine receptor subunit beta-like 2P25162Drosophila melanogasterPredicted (SEA)52.6261
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)4353.17
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)6808.46
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)7619.34
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)7579.01
Nuclear receptor subfamily 1 group D member 1 structureClick to view 3D structureNuclear receptor subfamily 1 group D member 1P20393HumansPredicted (SEA)55.0394
Neurotensin receptor type 1 structureClick to view 3D structureNeurotensin receptor type 1P30989HumansPredicted (SEA)2535.0
Tyrosine-protein kinase JAK2 structureClick to view 3D structureTyrosine-protein kinase JAK2O60674HumansPredicted (SEA)7365.24
Click to view 3D structureGlucose-6-phosphate dehydrogenase-6-phosphogluconolactonaseQ9BHT9Plasmodium bergheiPredicted (SEA)3187.54
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)7519.38
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)6452.38
Concentrations
StatusValueUnitSample LocationReference
Detected and Quantified170ng/LBioggio,Lugano
Detected and Quantified80ng/LBussigny-prés-Lausanne
Detected and Quantified50ng/LHallau,Klettgau
Detected and Quantified78ng/LThal,Altenrhein
Detected and Quantified150ng/LUetendorf,Thun
Detected and Quantified190ng/LVernier,Aïre
Detected and Quantified110ng/LWinterthur
Detected and Quantified220ng/LWerdhölzli,Zürich
Detected and Quantified79ng/LSchönau,Zug
Detected and Quantified72ng/LAffoltern,Zwillikon
External Links
DrugBank IDNot Available
HMDB IDHMDB0259516
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4863
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References