Dataset

2,4-Dichlorophenoxyacetic acid

This MassBank record with Accession MSBNK-Eawag-EQ00026751 contains the MS2 mass spectrum of 2,4-Dichlorophenoxyacetic acid with the InChIkey OVSKIKFHRZPJSS-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)
SMILES	OC(=O)COC1=C(Cl)C=C(Cl)C=C1
InChI Key	OVSKIKFHRZPJSS-UHFFFAOYSA-N
Molecular Formula	C8H6Cl2O3
Exact Mass	219.969 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ00026751
Version
Author
Maintainer
Language
MetadataCreated	2025-02-09T09:54:03.645613
MetadataModified	2025-02-09T09:54:03.818521
MetadataPublished	2024-06-14

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
497090	eMolecules
1486	PubChem
94-75-7	ACToR
15183-39-8	ACToR
SCHEMBL27783	SureChEMBL
15365653	PubChem: Thomson Pharma
LSM-19988	LINCS
2577AQ9262	FDA SRS
220382	Brenda
PD021395	ProbesDrugs
20039668	NMRShiftDB
MCULE-7323613760	Mcule
5092	Brenda
29340	Brenda
109417	Brenda
CB8762041	ChemicalBook
HMDB0041797	Human Metabolome Database
114571	Brenda
C03664	KEGG Ligand
CHEMBL367623	ChEMBL
28854	ChEBI
CFA	PDBe
50486213	BindingDB
HY-18572	MedChemExpress
44039	Brenda
CPXACA	CCDC
ZINC000000057143	ZINC
J3.947K	Nikkaji
DTXSID0020442	EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.