Dataset
![molecular Image]()
Celecoxib
Chemical Info
| InChI | InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25) |
|---|---|
| SMILES | CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F |
| InChI Key | RZEKVGVHFLEQIL-UHFFFAOYSA-N |
| Molecular Formula | C17H14F3N3O2S |
| Exact Mass | 381.076 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | |
| License URL | https://creativecommons.org/licenses/by/4.0 |
| Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU235602 |
| Version | |
| Author | |
| Maintainer | |
| Language | |
| MetadataCreated | 2024-01-11T10:11:32.333395 |
| MetadataModified | 2025-02-08T19:11:40.280216 |
| MetadataPublished | 2019-05-30 |
| Field | Value |
|---|---|
| Measurement Technique | liquid chromatography-mass spectrometry |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| C07589 | KEGG Ligand |
| DB00482 | DrugBank |
| CHEMBL118 | ChEMBL |
| SAM002589995 | NIH Clinical Collection |
| CEL | PDBe |
| HY-14398 | MedChemExpress |
| DTXSID0022777 | EPA CompTox Dashboard |
| 568 | DrugCentral |
| 2892 | Guide to Pharmacology |
| J833.239H | Nikkaji |
| ONSENAL | clinicaltrials |
| CELECOXIB | clinicaltrials |
| SC-58635 | clinicaltrials |
| CELEBREX | clinicaltrials |
| DFN15 | clinicaltrials |
| DFN-15 | clinicaltrials |
| CELEBREX | rxnorm |
| ELYXYB | rxnorm |
| CELECOXIB | rxnorm |
| CELECOXIB | DailyMed |
| CB14842247 | ChemicalBook |
| CB54842250 | ChemicalBook |
| CB74842249 | ChemicalBook |
| CB44842248 | ChemicalBook |
| CB93313564 | ChemicalBook |
| 11639 | BindingDB |
| DIBBUL | CCDC |
| HMDB0005014 | Human Metabolome Database |
| CB91267649 | ChemicalBook |
| ZINC000002570895 | ZINC |
| 12015009 | PubChem: Drugs of the Future |
| 2662 | PubChem |
| JCX84Q7J1L | FDA SRS |
| 14755918 | PubChem: Thomson Pharma |
| 41423 | ChEBI |
| Celecoxib | Selleck |
| PA448871 | PharmGKB |
| 169590-42-5 | ACToR |
| 184007-95-2 | ACToR |
| LSM-2032 | LINCS |
| celecoxib | Atlas |
| PD000893 | ProbesDrugs |
| 901601 | eMolecules |
| SCHEMBL3708 | SureChEMBL |
| MCULE-4750749400 | Mcule |
| 154370 | Brenda |
| 1809 | Brenda |
| 153386 | Brenda |
| 69450 | Brenda |
| 83080 | Brenda |
| CB7444681 | ChemicalBook |
| celecoxib | DailyMed |
| The data in this table is sourced from UniChem at EBI. | |