Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67431
Common Name:	Bronopol
Systematic Name:	2-bromo-2-nitro-propane-1,3-diol
RefMet Name:	Bronopol
Synonyms:	2-Bromo-2-nitro-1,3-propanediol; 2-Bromo-2-nitropropane-1,3-diol; Bronosol; Bronocot [PubChem Synonyms]
Exact Mass:	198.9480 (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:	C3H6BrNO4
InChIKey:	LVDKZNITIUWNER-UHFFFAOYSA-N
ClassyFire superclass:	Organic 1,3-dipolar compounds
ClassyFire class:	Allyl-type 1,3-dipolar organic compounds
ClassyFire subclass:	Organic nitro compounds
ClassyFire direct parent:	C-nitro compounds
Massbank MS spectra:	View MS spectra
SMILES:	C(C(CO)(Br)[N+](=O)[O-])O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2450
CHEBI ID:	31306
KEGG ID:	C13034
EPA CompTox DB:	DTXCID904652
Plant Metabolite Hub(Pmhub):	MS000023196

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.