Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	56018
Common Name:	Thioquinox
Systematic Name:	[1,3]dithiolo[4,5-b]quinoxaline-2-thione
RefMet Name:	Thioquinox
Synonyms:	2,3-quinoxalinedithiol cyclic-trithiocarbonate; quinothionate; thioquinox; trithiocarbonic acid, cyclic ester with 2,3-quinoxalinedithiol [PubChem Synonyms]
Exact Mass:	235.9537 (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:	C9H4N2S3
InChIKey:	ILERPRJWJPJZDN-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Diazanaphthalenes
ClassyFire subclass:	Benzodiazines
ClassyFire direct parent:	Quinoxalines
SMILES:	c1ccc2c(c1)nc1c(n2)sc(=S)s1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7159
CHEBI ID:	38822
EPA CompTox DB:	DTXCID1022471
Plant Metabolite Hub(Pmhub):	MS000026825

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.