Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67626
Common Name:	EPTC
Systematic Name:	S-ethyl N,N-dipropylcarbamothioate
RefMet Name:	EPTC
Synonyms:	S-Ethyl dipropylthiocarbamate; Torbin; EPTAM; Eptam 6E [PubChem Synonyms]
Exact Mass:	189.1187 (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:	C9H19NOS
InChIKey:	GUVLYNGULCJVDO-UHFFFAOYSA-N
ClassyFire superclass:	Organosulfur compounds
ClassyFire class:	Thiocarbonyl compounds
ClassyFire subclass:	Thiocarbamic acid derivatives
ClassyFire direct parent:	Thiocarbamic acid derivatives
Massbank MS spectra:	View MS spectra
SMILES:	CCCN(CCC)C(=O)SCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	12968
CHEBI ID:	4738
HMDB ID:	HMDB0251894
KEGG ID:	C11081
MetaCyc ID:	CPD-9360
EPA CompTox DB:	DTXCID504091
Plant Metabolite Hub(Pmhub):	MS000002581

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.