Dataset

Triclocarban

This MassBank record with Accession MSBNK-Waters-WA002352 contains the MS mass spectrum of Triclocarban with the InChIkey ICUTUKXCWQYESQ-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)
SMILES	Clc(c2)ccc(c2)NC(=O)Nc(c1)cc(Cl)c(Cl)c1
InChI Key	ICUTUKXCWQYESQ-UHFFFAOYSA-N
Molecular Formula	C13H9Cl3N2O
Exact Mass	313.978 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-WA002352
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:48:50.089422
MetadataModified	2024-01-11T22:48:50.265382
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
25730	BindingDB
TRICLOCARBAN	DailyMed
TRICLOCARBAN	rxnorm
HY-B1805	MedChemExpress
ZINC000000121480	ZINC
DTXSID4026214	EPA CompTox Dashboard
3630	DrugCentral
TRICLOCARBAN	clinicaltrials
40316	Brenda
151356	Brenda
CB7193925	ChemicalBook
9EG	PDBe
triclocarban	DailyMed
DB11155	DrugBank
MCULE-7925567906	Mcule
J60.108J	Nikkaji
SCHEMBL68658	SureChEMBL
HMDB0240702	Human Metabolome Database
YEHHUQ	CCDC
7547	PubChem
PD014559	ProbesDrugs
14923611	PubChem: Thomson Pharma
101-20-2	ACToR
BGG1Y1ED0Y	FDA SRS
48347	ChEBI
CHEMBL1076347	ChEMBL
478039	eMolecules
The data in this table is sourced from UniChem at EBI.