Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71481
Common Name:	2-Benzoxazolol
Systematic Name:	3H-1,3-benzoxazol-2-one
RefMet Name:	2-Benzoxazolol
Synonyms:	[PubChem Synonyms]
Exact Mass:	135.0320 (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:	C7H5NO2
InChIKey:	ASSKVPFEZFQQNQ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzoxazoles [C0000302]
ClassyFire subclass:	Benzoxazolones [C0001973]
ClassyFire direct parent:	Benzoxazolones [C0001973]
MoNA MS spectra:	View MS spectra
SMILES:	c1ccc2c(c1)[nH]c(=O)o2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6043
HMDB ID:	HMDB0032931
Plant Metabolite Hub(Pmhub):	MS000007643

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