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
ClassyFire class:	Organonitrogen compounds
ClassyFire subclass:	Quinonimines
ClassyFire direct parent:	P-quinonimines
SMILES:	c1cc(ccc1/N=C/1C=C(C(=O)C(=C1)Cl)Cl)[O-].[Na+]
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	23697355
CHEBI ID:	948
KEGG ID:	C03822

Calculated physicochemical properties (?):

Heavy Atoms:	17
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	1
van der Waals Molecular volume:	219.74 Å3 molecule-1
Toplogical Polar Sufrace Area:	52.49 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	3
logP:	3.73
Molar Refractivity:	66.55
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

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.