Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51603
Common Name:	2-chloro-1,4-naphthoquinone
Systematic Name:	2-chloronaphthalene-1,4-dione
RefMet Name:	2-Chloro-1,4-naphthoquinone
Synonyms:	2-chloronaphthoquinone [PubChem Synonyms]
Exact Mass:	191.9978 (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:	C10H5ClO2
InChIKey:	CCTJHVLTAJTPBV-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Naphthalenes [C0000023]
ClassyFire subclass:	Naphthoquinones [C0000153]
ClassyFire direct parent:	Naphthoquinones [C0000153]
SMILES:	c1ccc2c(c1)C(=O)C=C(C2=O)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	13891
CHEBI ID:	28160
Plant Metabolite Hub(Pmhub):	MS000018064

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