Dataset
![molecular Image]()
Bisacodyl
Chemical Info
| InChI | InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3 |
|---|---|
| SMILES | CC(=O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC(=O)C)C3=CC=CC=N3 |
| InChI Key | KHOITXIGCFIULA-UHFFFAOYSA-N |
| Molecular Formula | C22H19NO4 |
| Exact Mass | 361.131 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | |
| License URL | https://creativecommons.org/licenses/by-sa/4.0 |
| Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ01058504 |
| Version | |
| Author | |
| Maintainer | |
| Language | |
| MetadataCreated | 2025-02-09T09:57:10.428053 |
| MetadataModified | 2025-02-09T09:57:10.615554 |
| MetadataPublished | 2024-06-14 |
| Related Molecule |
| Field | Value |
|---|---|
| Measurement Technique | liquid chromatography-mass spectrometry |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| CB2233693 | ChemicalBook |
| bisacodyl | DailyMed |
| ZINC000003830321 | ZINC |
| 14876844 | PubChem: Thomson Pharma |
| HY-B0557 | MedChemExpress |
| BISACODYL | clinicaltrials |
| MODANE | clinicaltrials |
| DULCOLAX | clinicaltrials |
| DTXSID1022681 | EPA CompTox Dashboard |
| 375 | DrugCentral |
| 3125 | ChEBI |
| CHEMBL942 | ChEMBL |
| MCULE-8607347748 | Mcule |
| bisacodyl | Selleck |
| 603-50-9 | ACToR |
| SCHEMBL21044 | SureChEMBL |
| 2391 | PubChem |
| 61400 | BindingDB |
| BISACODYL | rxnorm |
| DULCOLAX | rxnorm |
| BISACODYL | DailyMed |
| J3.307C | Nikkaji |
| UQAPEJ | CCDC |
| HMDB0249262 | Human Metabolome Database |
| 534933 | eMolecules |
| PD002452 | ProbesDrugs |
| 10X0709Y6I | FDA SRS |
| LSM-2883 | LINCS |
| DB09020 | DrugBank |
| The data in this table is sourced from UniChem at EBI. | |