Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51544
Common Name:	Nitrosobenzene
Systematic Name:	nitrosobenzene
RefMet Name:	Nitrosobenzene
Synonyms:	NOB [PubChem Synonyms]
Exact Mass:	107.0371 (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:	C6H5NO
InChIKey:	NLRKCXQQSUWLCH-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzene and substituted derivatives [C0002279]
ClassyFire direct parent:	Aromatic homomonocyclic compounds
SMILES:	c1ccc(cc1)N=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11473
CHEBI ID:	27986
HMDB ID:	HMDB0255658
KEGG ID:	C06876
BMRB ID:	bmse000925
MetaCyc ID:	NITROSOBENZENE
EPA CompTox DB:	DTXCID6042444
Plant Metabolite Hub(Pmhub):	MS000019392

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