Dataset

Triclocarban

This MassBank record with Accession MSBNK-Waters-WA002353 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-WA002353
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:34:09.222943
MetadataModified	2025-02-09T20:21:54.886183
MetadataPublished	2016-01-19
Related Molecule

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

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