Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67630
Common Name:	3-NITROFLUORANTHENE
Systematic Name:	3-nitrofluoranthene
Synonyms:	Fluoranthene, 3-nitro-; 4-Nitrofluoranthene; 3-Nitro-fluoranthene; CCRIS 2054 [PubChem Synonyms]
Exact Mass:	247.0633 (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:	C16H9NO2
InChIKey:	PIHGQKMEAMSUNA-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Naphthalenes [C0000023]
ClassyFire subclass:	Nitronaphthalenes [C0002275]
ClassyFire direct parent:	Nitronaphthalenes [C0002275]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1ccc2c(c1)c1cccc3c(ccc2c13)[N+](=O)[O-]
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:	13462
BMRB ID:	bmse000756
NP-MRD ID(NMR):	NP0002900
Plant Metabolite Hub(Pmhub):	MS000023706

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