Dataset

Paraoxon-ethyl

This MassBank record with Accession MSBNK-Eawag-EQ01129004 contains the MS2 mass spectrum of Paraoxon-ethyl with the InChIkey WYMSBXTXOHUIGT-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3
SMILES CCOP(=O)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI Key WYMSBXTXOHUIGT-UHFFFAOYSA-N
Molecular Formula C10H14NO6P
Exact Mass 275.056 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ01129004
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T14:31:23.539364
MetadataModified 2025-02-09T09:54:10.556706
MetadataPublished 2023-04-27
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL23838 ChEMBL
27827 ChEBI
C06606 KEGG Ligand
234393 Brenda
50240416 BindingDB
232602 Brenda
230566 Brenda
PARAOXON clinicaltrials
E-600 clinicaltrials
234431 Brenda
20240 Brenda
1644 Brenda
DTXSID6024046 EPA CompTox Dashboard
4683 DrugCentral
ZINC000001530487 ZINC
106987 Brenda
35441 Brenda
HMDB0013035 Human Metabolome Database
DB13495 DrugBank
9395 PubChem
60027948 NMRShiftDB
PD071962 ProbesDrugs
15222031 PubChem: Thomson Pharma
311-45-5 ACToR
Q9CX8P80JW FDA SRS
500960 eMolecules
SCHEMBL26405 SureChEMBL
117561 Brenda
9149 Brenda
163614 Brenda
94511 Brenda
53873 Brenda
103876 Brenda
5352 Brenda
58859 Brenda
93181 Brenda
12172 Brenda
97353 Brenda
17929 Brenda
129658 Brenda
228 Brenda
21303 Brenda
27827 Rhea
CB2463711 ChemicalBook
MTBLC27827 Metabolights
148099 Brenda
112667 Brenda
27606 Brenda
197740 Brenda
The data in this table is sourced from UniChem at EBI.