Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45089
Common Name:	Carbofuran
Systematic Name:	2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl N-methylcarbamate
Synonyms:	[PubChem Synonyms]
Exact Mass:	221.1052 (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:	C12H15NO3
InChIKey:	DUEPRVBVGDRKAG-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Coumarans [C0004189]
ClassyFire subclass:	Coumarans [C0004189]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	CC1(C)Cc2cccc(c2O1)OC(=O)NC
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2566
CHEBI ID:	34611
HMDB ID:	HMDB0031770
KEGG ID:	C14291
Chemspider ID:	2468
EPA CompTox DB:	DTXCID70249
Plant Metabolite Hub(Pmhub):	MS000000098

Calculated physicochemical properties (?):

Heavy Atoms:	16
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	3
van der Waals Molecular volume:	207.35 Å3 molecule-1
Toplogical Polar Sufrace Area:	49.63 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	3
logP:	2.40
Molar Refractivity:	60.45
Fraction sp3 Carbons:	0.42
sp3 Carbons:	5

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