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
Explore
- More information
- Go to resource

Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AGILENT-AG000059
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:28:51.350195
MetadataModified	2025-02-08T18:44:02.289586
MetadataPublished	2023-02-17

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

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