Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42859
Common Name:	Albendazole
Systematic Name:	methyl N-[6-(propylsulfanyl)-1H-1,3-benzodiazol-2-yl]carbamate
RefMet Name:	Albendazole
Synonyms:	[PubChem Synonyms]
Exact Mass:	265.0885 (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:	C12H15N3O2S
InChIKey:	HXHWSAZORRCQMX-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzimidazoles [C0000294]
ClassyFire subclass:	2-benzimidazolylcarbamic acid esters [C0004711]
ClassyFire direct parent:	2-benzimidazolylcarbamic acid esters [C0004711]
Massbank MS spectra:	View MS spectra
SMILES:	CCCSc1ccc2c(c1)nc([nH]2)NC(=O)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2082
CHEBI ID:	16664
HMDB ID:	HMDB0014659
KEGG ID:	C01779
Chemspider ID:	1998
MetaCyc ID:	ALBENDAZOLE
EPA CompTox DB:	DTXCID202563
Plant Metabolite Hub(Pmhub):	MS000001334

Calculated physicochemical properties (?):

Heavy Atoms:	18
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	6
van der Waals Molecular volume:	225.53 Å3 molecule-1
Toplogical Polar Sufrace Area:	67.01 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	3.37
Molar Refractivity:	73.56
Fraction sp3 Carbons:	0.33
sp3 Carbons:	4

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