Dataset

Diflunisal

This MassBank record with Accession MSBNK-Waters-WA001482 contains the MS mass spectrum of Diflunisal with the InChIkey HUPFGZXOMWLGNK-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)
SMILES Fc(c2)cc(F)c(c2)c(c1)cc(C(O)=O)c(O)c1
InChI Key HUPFGZXOMWLGNK-UHFFFAOYSA-N
Molecular Formula C13H8F2O3
Exact Mass 250.044 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA001482
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:47:24.571957
MetadataModified 2024-01-11T22:47:24.732047
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
1FL PDBe
12013398 PubChem: Drugs of the Future
C01691 KEGG Ligand
DB00861 DrugBank
CHEMBL898 ChEMBL
SAM002554896 NIH Clinical Collection
537237 eMolecules
3059 PubChem
PD002374 ProbesDrugs
7C546U4DEN FDA SRS
LSM-2490 LINCS
39669 ChEBI
22494-42-4 ACToR
PA449313 PharmGKB
15221177 PubChem: Thomson Pharma
SCHEMBL4337 SureChEMBL
J3.155K Nikkaji
7162 Guide to Pharmacology
FAFWIS CCDC
50240510 BindingDB
DIFLUNISAL DailyMed
DIFLUNISAL rxnorm
DOLOBID clinicaltrials
ZINC000000020243 ZINC
HY-18342 MedChemExpress
MCULE-8281018918 Mcule
DTXSID5022932 EPA CompTox Dashboard
880 DrugCentral
DIFLUNISAL clinicaltrials
5759 Brenda
HMDB0014999 Human Metabolome Database
CB9674965 ChemicalBook
diflunisal DailyMed
The data in this table is sourced from UniChem at EBI.