Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	151018
Common Name:	2-chloro-5-nitro-N-phenylbenzamide
Systematic Name:	2-chloro-5-nitro-N-phenylbenzamide
Synonyms:	[PubChem Synonyms]
Exact Mass:	276.0302 (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:	C13H9ClN2O3
InChIKey:	DNTSIBUQMRRYIU-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Nitrobenzenes [C0000036]
Massbank MS spectra:	View MS spectra
SMILES:	c1ccc(cc1)NC(=O)c1cc(ccc1Cl)[N+](=O)[O-]
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	644213
CHEBI ID:	79993
HMDB ID:	HMDB0252995
Drugbank ID:	DB07863
CHEMBL ID:	CHEMBL375270
Plant Metabolite Hub(Pmhub):	MS000024693

Calculated physicochemical properties:

No data available

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