Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45108
Common Name:	Isofenphos
Systematic Name:	propan-2-yl 2-({ethoxy[(propan-2-yl)amino]sulfanylidene-$l^{5}-phosphanyl}oxy)benzoate
RefMet Name:	Isofenphos
Synonyms:	[PubChem Synonyms]
Exact Mass:	345.1164 (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:	C15H24NO4PS
InChIKey:	HOQADATXFBOEGG-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:	Benzoic acid esters [C0001350]
Massbank MS spectra:	View MS spectra
SMILES:	CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	32872
CHEBI ID:	6009
HMDB ID:	HMDB0031796
KEGG ID:	C11002
Chemspider ID:	30459
EPA CompTox DB:	DTXCID6012417
Plant Metabolite Hub(Pmhub):	MS000022061

Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	9
van der Waals Molecular volume:	318.74 Å3 molecule-1
Toplogical Polar Sufrace Area:	56.79 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	4
logP:	5.40
Molar Refractivity:	93.54
Fraction sp3 Carbons:	0.53
sp3 Carbons:	8

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