Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45110
Common Name:	Leptophos
Systematic Name:	4-bromo-2,5-dichlorophenyl methyl phenyl(sulfanylidene)phosphonite
RefMet Name:	Leptophos
Synonyms:	[PubChem Synonyms]
Exact Mass:	409.8700 (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:	C13H10BrCl2O2PS
InChIKey:	CVRALZAYCYJELZ-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Phenylphosphonothioates [C0004766]
ClassyFire direct parent:	Phenyl phenylphosphonothioates [C0004767]
SMILES:	COP(=S)(c1ccccc1)Oc1cc(c(cc1Cl)Br)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	30709
HMDB ID:	HMDB0031798
Chemspider ID:	28496
EPA CompTox DB:	DTXCID1020279
Plant Metabolite Hub(Pmhub):	MS000062552

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