Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45052
Common Name:	1,9-Nonanedithiol
Systematic Name:	nonane-1,9-dithiol
RefMet Name:	1,9-Nonanedithiol
Synonyms:	[PubChem Synonyms]
Exact Mass:	192.1006 (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:	C9H20S2
InChIKey:	GJRCLMJHPWCJEI-UHFFFAOYSA-N
ClassyFire superclass:	Organosulfur compounds [C0000004]
ClassyFire class:	Thiols [C0002485]
ClassyFire subclass:	Alkylthiols [C0001212]
ClassyFire direct parent:	Alkylthiols [C0001212]
SMILES:	C(CCCCS)CCCCS
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	248488
HMDB ID:	HMDB0031710
Chemspider ID:	217546
EPA CompTox DB:	DTXCID9038921

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