Dataset

4.4-DDE

This MassBank record with Accession MSBNK-Athens_Univ-AU590119 contains the MS2 mass spectrum of 4.4-DDE with the InChIkey UCNVFOCBFJOQAL-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H
SMILES	ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1
InChI Key	UCNVFOCBFJOQAL-UHFFFAOYSA-N
Molecular Formula	C14H8Cl4
Exact Mass	315.938 g/mol

Data and Resources

4.4-DDEHTML
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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU590119
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T10:07:07.951832
MetadataModified	2025-02-08T19:04:16.694740
MetadataPublished	2019-11-21
Related Molecule

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL363207	ChEMBL
C04596	KEGG Ligand
16598	ChEBI
J2.817G	Nikkaji
HMDB0304759	Human Metabolome Database
DCLPEY	CCDC
50410512	BindingDB
HY-B1986	MedChemExpress
6WS	PDBe
DTXSID9020374	EPA CompTox Dashboard
J1.358.644F	Nikkaji
ZINC000001530006	ZINC
CB9776968	ChemicalBook
3035	PubChem
PD015509	ProbesDrugs
80004469	NMRShiftDB
4M7FS82U08	FDA SRS
14919244	PubChem: Thomson Pharma
12002-54-9	ACToR
72-55-9	ACToR
68679-99-2	ACToR
SCHEMBL177472	SureChEMBL
479705	eMolecules
16598	Rhea
45003	Brenda
157564	Brenda
MTBLC16598	Metabolights
The data in this table is sourced from UniChem at EBI.