Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49673
Common Name:	Phosalone
Systematic Name:	diethyl {[(6-chloro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)methyl]sulfanyl}(sulfanylidene)phosphonite
RefMet Name:	Phosalone
Synonyms:	[PubChem Synonyms]
Exact Mass:	366.9869 (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:	C12H15ClNO4PS2
InChIKey:	IOUNQDKNJZEDEP-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzoxazoles [C0000302]
ClassyFire subclass:	Benzoxazolones [C0001973]
ClassyFire direct parent:	Benzoxazolones [C0001973]
Massbank MS spectra:	View MS spectra
SMILES:	CCOP(=S)(OCC)SCn1c2ccc(cc2oc1=O)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4793
CHEBI ID:	8121
HMDB ID:	HMDB0041985
KEGG ID:	C11028
Chemspider ID:	4629
EPA CompTox DB:	DTXCID904259
Plant Metabolite Hub(Pmhub):	MS000002270

Calculated physicochemical properties (?):

Heavy Atoms:	21
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	7
van der Waals Molecular volume:	277.30 Å3 molecule-1
Toplogical Polar Sufrace Area:	53.60 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	5
logP:	6.36
Molar Refractivity:	91.93
Fraction sp3 Carbons:	0.42
sp3 Carbons:	5

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