Dataset

Chlorophene

This MassBank record with Accession MSBNK-UFZ-UF423053 contains the MS2 mass spectrum of Chlorophene with the InChIkey NCKMMSIFQUPKCK-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2
SMILES OC1=CC=C(Cl)C=C1CC1=CC=CC=C1
InChI Key NCKMMSIFQUPKCK-UHFFFAOYSA-N
Molecular Formula C13H11ClO
Exact Mass 218.050 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-UFZ-UF423053
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T21:57:55.144512
MetadataModified 2025-02-09T19:48:20.195348
MetadataPublished 2017-01-05
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL1328919 ChEMBL
DTXSID5020154 EPA CompTox Dashboard
J39.614A Nikkaji
CLOROPHENE rxnorm
ZINC000000136177 ZINC
HMDB0245035 Human Metabolome Database
8425 PubChem
PD014066 ProbesDrugs
14773509 PubChem: Thomson Pharma
120-32-1 ACToR
SCHEMBL78119 SureChEMBL
7560BB0BO3 FDA SRS
519767 eMolecules
MCULE-8594187019 Mcule
20200952 NMRShiftDB
CB3150762 ChemicalBook
The data in this table is sourced from UniChem at EBI.