Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	199704
Common Name:	4-Hydroxychlorothalonil
Systematic Name:	2,4,5-trichloro-6-hydroxy-benzene-1,3-dicarbonitrile
RefMet Name:	4-Hydroxychlorothalonil
Synonyms:	4-Hydroxy-2,5,6-trichloroisophthalonitrile [PubChem Synonyms]
Exact Mass:	245.9154 (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:	C8HCl3N2O
InChIKey:	MDQKYGOECVSPIW-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Benzonitriles
ClassyFire direct parent:	Benzonitriles
Massbank MS spectra:	View MS spectra
SMILES:	C(#N)c1c(c(C#N)c(c(c1Cl)Cl)O)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	34217
CHEBI ID:	133542
HMDB ID:	HMDB0240624
Chemspider ID:	31530
Plant Metabolite Hub(Pmhub):	MS000007845

Calculated physicochemical properties:

No data available

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