Dataset

Chlorpyrifos

This MassBank record with Accession MSBNK-Eawag-EQ00295008 contains the MS2 mass spectrum of Chlorpyrifos with the InChIkey SBPBAQFWLVIOKP-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3
SMILES	CCOP(=S)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl
InChI Key	SBPBAQFWLVIOKP-UHFFFAOYSA-N
Molecular Formula	C9H11Cl3NO3PS
Exact Mass	348.926 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-EQ00295008
Version
Author
Maintainer
Language
MetadataCreated	2025-02-09T10:35:04.756975
MetadataModified	2025-02-09T10:35:04.931402
MetadataPublished	2024-06-14
Related Molecule

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
ZINC000000608250	ZINC
CB3205004	ChemicalBook
HMDB0041856	Human Metabolome Database
1806	Brenda
44604	Brenda
101825	Brenda
20208226	NMRShiftDB
14754237	PubChem: Thomson Pharma
2730	PubChem
PD001934	ProbesDrugs
chlorpyrifos	Atlas
12768-48-8	ACToR
2921-88-2	ACToR
SCHEMBL21680	SureChEMBL
JCS58I644W	FDA SRS
508491	eMolecules
DTXSID4020458	EPA CompTox Dashboard
HY-B0815	MedChemExpress
DURSBAN	clinicaltrials
CHLORPYRIFOS	clinicaltrials
74063	BindingDB
J3.041D	Nikkaji
CPYRIF	CCDC
CHEMBL463210	ChEMBL
34631	ChEBI
C14322	KEGG Ligand
The data in this table is sourced from UniChem at EBI.