Dataset

2,4,5-T / 2,4,5-Trichlorophenoxyacetic acid

This MassBank record with Accession MSBNK-AGILENT-AG000059 contains the MS2 mass spectrum of 2,4,5-T / 2,4,5-Trichlorophenoxyacetic acid with the InChIkey SMYMJHWAQXWPDB-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)
SMILES	OC(=O)COC1C=C(Cl)C(Cl)=CC=1Cl
InChI Key	SMYMJHWAQXWPDB-UHFFFAOYSA-N
Molecular Formula	C8H5Cl3O3
Exact Mass	253.930 g/mol

Data and Resources

2,4,5-T / 2,4,5-Trichlorophenoxyacetic acidHTML
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Metadata Information

Field	Value
DOI
License URL
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AGILENT-AG000059
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:28:51.350195
MetadataModified	2024-01-11T09:28:51.496840
MetadataPublished	2023-02-17

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
510225	eMolecules
CHEMBL194458	ChEMBL
C07100	KEGG Ligand
27903	ChEBI
50410519	BindingDB
DTXSID5021388	EPA CompTox Dashboard
ZINC000000056520	ZINC
118746	Brenda
109416	Brenda
F52	PDBe
CB6263140	ChemicalBook
9Q963S4YMX	FDA SRS
LSM-24946	LINCS
SCHEMBL117704	SureChEMBL
93-76-5	ACToR
37785-57-2	ACToR
15070051	PubChem: Thomson Pharma
1480	PubChem
MCULE-5451577697	Mcule
20041096	NMRShiftDB
J3.941A	Nikkaji
HMDB0245475	Human Metabolome Database
TCPXAD	CCDC
The data in this table is sourced from UniChem at EBI.