Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55021
Common Name:	1-chloro-2,4-dinitrobenzene
Systematic Name:	1-chloro-2,4-dinitrobenzene
Synonyms:	1,3-Dinitro-4-chlorobenzene; 1-Chloro-2,4-dinitrobenzene; 1-Chloro-2,4-dinitrobenzol; 2,4-Dinitro-1-chlorobenzene; 2,4-Dinitrochlorobenzene; 2,4-Dinitrophenyl chloride; 4-Chloro-1,3-dinitrobenzene; 6-Chloro-1,3-dinitrobenzene; Cdnb; Chlorodinitrobenzene; ClDNB; DNCB; DNPCl; Dinitrochlorobenzene; Dncb [PubChem Synonyms]
Exact Mass:	201.9781 (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:	C6H3ClN2O4
InChIKey:	VYZAHLCBVHPDDF-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Nitrobenzenes [C0000036]
ClassyFire direct parent:	Nitrobenzenes [C0000036]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])Cl
Studies:	Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6
CHEBI ID:	34718
HMDB ID:	HMDB0243844
MetaCyc ID:	1-CHLORO-24-DINITROBENZENE
Plant Metabolite Hub(Pmhub):	MS000010711

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