Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	56030
Common Name:	Profenofos
Systematic Name:	O-(4-bromo-2-chlorophenyl) O-ethyl S-propyl phosphorothioate
RefMet Name:	Profenofos
Synonyms:	Curacron; O-(4-bromo-2-chlorophenyl) O-ethyl S-propyl thiophosphate; Phosphorothioic acid, O-(4-bromo-2-chlorophenyl) O-ethyl S-propyl ester [PubChem Synonyms]
Exact Mass:	371.9351 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C11H15BrClO3PS
InChIKey:	QYMMJNLHFKGANY-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Phenoxy compounds
ClassyFire direct parent:	Phenoxy compounds
Massbank MS spectra:	View MS spectra
SMILES:	CCCSP(=O)(OCC)Oc1ccc(cc1Cl)Br
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	38779
CHEBI ID:	38845
EPA CompTox DB:	DTXCID1012464
Plant Metabolite Hub(Pmhub):	MS000026564

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.