Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43708
Common Name:	Nonoxynol-9
Systematic Name:	1-(4-nonylphenyl)-1,4,7,10,13,16,19,22,25-nonaoxaheptacosan-27-ol
RefMet Name:	Nonoxynol-9
Synonyms:	[PubChem Synonyms]
Exact Mass:	616.4186 (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:	C33H60O10
InChIKey:	FBWNMEQMRUMQSO-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Ethers [C0000254]
ClassyFire direct parent:	Polyethylene glycols [C0003338]
SMILES:	CCCCCCCCCc1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCOCCO
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	72385
CHEBI ID:	53775
HMDB ID:	HMDB0015680
Chemspider ID:	65319
EPA CompTox DB:	DTXCID30208198

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