Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49971
Common Name:	2,6-dichlorobenzonitrile
Systematic Name:	2,6-dichlorobenzonitrile
RefMet Name:	2,6-Dichlorobenzonitrile
Synonyms:	2,6-DBN; 2,6-Dichlorobenzoic acid nitrile; 2,6-Dichlorobenzonitrile; 2,6-Dichlorophenyl cyanide; DBN; DCB; Dichlobanil; dichlobenil [PubChem Synonyms]
Exact Mass:	170.9643 (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:	C7H3Cl2N
InChIKey:	YOYAIZYFCNQIRF-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Halobenzenes
ClassyFire direct parent:	Dichlorobenzenes
Massbank MS spectra:	View MS spectra
SMILES:	c1cc(c(C#N)c(c1)Cl)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3031
CHEBI ID:	943
HMDB ID:	HMDB0245512
EPA CompTox DB:	DTXCID3012365
Plant Metabolite Hub(Pmhub):	MS000009236

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.