Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71080
Common Name:	2,6-Dichlorophenolindophenol sodium salt
Systematic Name:	sodium;4-[(3,5-dichloro-4-oxo-cyclohexa-2,5-dien-1-ylidene)amino]phenolate
RefMet Name:	2,6-Dichlorophenolindophenol sodium salt
Synonyms:	Tillman's reagent; Tillman's reagenz; 2,6-Dichloroindophenol sodium salt; Dichlorphenol-indophenolnatrium [PubChem Synonyms]
Exact Mass:	288.9673 (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:	C12H6Cl2NNaO2
InChIKey:	CVSUAFOWIXUYQA-UHFFFAOYSA-M
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Quinonimines [C0002892]
ClassyFire direct parent:	P-quinonimines [C0002895]
SMILES:	c1cc(ccc1/N=C/1\C=C(C(=O)C(=C1)Cl)Cl)[O-].[Na+]
Studies:	Available studies (via RefMet name)

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PubChem CID:	23697355
KEGG ID:	C03822

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