Dataset

Tienilic acid

This MassBank record with Accession MSBNK-Waters-WA001521 contains the MS mass spectrum of Tienilic acid with the InChIkey AGHANLSBXUWXTB-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)
SMILES	OC(=O)COc(c2)c(Cl)c(Cl)c(c2)C(=O)c(c1)scc1
InChI Key	AGHANLSBXUWXTB-UHFFFAOYSA-N
Molecular Formula	C13H8Cl2O4S
Exact Mass	329.952 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA001521
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:49:59.094237
MetadataModified	2024-01-11T22:49:59.259668
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
2658	DrugCentral
DTXSID4023670	EPA CompTox Dashboard
J16.869F	Nikkaji
HMDB0259082	Human Metabolome Database
TIENLC	CCDC
50090674	BindingDB
ZINC000000002166	ZINC
DB04831	DrugBank
CHEMBL267744	ChEMBL
C11702	KEGG Ligand
9590	ChEBI
38409	PubChem
876426	eMolecules
CB8500854	ChemicalBook
PD009091	ProbesDrugs
HC95205SY4	FDA SRS
14777495	PubChem: Thomson Pharma
SCHEMBL123608	SureChEMBL
40180-04-9	ACToR
LSM-5478	LINCS
The data in this table is sourced from UniChem at EBI.