Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37940
Common Name:	Furosemide
Systematic Name:	4-chloro-2-[(furan-2-ylmethyl)amino]-5-sulfamoylbenzoic acid
RefMet Name:	Furosemide
Synonyms:	[PubChem Synonyms]
Exact Mass:	330.0077 (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:	C12H11ClN2O5S
InChIKey:	ZZUFCTLCJUWOSV-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzenesulfonamides [C0000031]
ClassyFire direct parent:	Aminobenzenesulfonamides [C0001925]
Massbank MS spectra:	View MS spectra
SMILES:	c1cc(CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl)oc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3440
CHEBI ID:	47426
HMDB ID:	HMDB0001933
KEGG ID:	C07017
Chemspider ID:	3322
METLIN ID:	2981
EPA CompTox DB:	DTXCID80648
Plant Metabolite Hub(Pmhub):	MS000001093

Calculated physicochemical properties (?):

Heavy Atoms:	21
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	5
van der Waals Molecular volume:	253.47 Å3 molecule-1
Toplogical Polar Sufrace Area:	122.63 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	5
logP:	2.97
Molar Refractivity:	75.86
Fraction sp3 Carbons:	0.08
sp3 Carbons:	1

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