Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	151744
Common Name:	Thiacloprid
Systematic Name:	{[(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]amino}formonitrile
RefMet Name:	Thiacloprid
Synonyms:	(Z)-thiacloprid [PubChem Synonyms]
Exact Mass:	252.0236 (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:	C10H9ClN4S
InChIKey:	HOKKPVIRMVDYPB-UVTDQMKNSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Pyridines and derivatives
ClassyFire subclass:	Halopyridines
ClassyFire direct parent:	2-halopyridines
Massbank MS spectra:	View MS spectra
SMILES:	c1cc(Cl)ncc1CN1CCS/C/1=NC#N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	115224
CHEBI ID:	39176
HMDB ID:	HMDB0258967
Drugbank ID:	DB08620
CHEMBL ID:	CHEMBL451432
EPA CompTox DB:	DTXCID5014961
Plant Metabolite Hub(Pmhub):	MS000000801

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.