Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	58081
Common Name:	Pibenzimol
Systematic Name:	4-[5-(4-methylpiperazin-1-yl)-1H,1'H-2,5'-bibenzimidazol-2'-yl]phenol
Synonyms:	4-(5-(4-Methyl-1-piperazinyl)(2,5'-bi-1H-benzimidazol)-2'-yl)phenol; Bisbenzimidazole; HOECHST 33258; Hoe-33258; p-(5-(5-(4-Methyl-1-piperazinyl)-2-benzimidazolyl)-2-benzimidazolyl)phenol [PubChem Synonyms]
Exact Mass:	424.2012 (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:	C25H24N6O
InChIKey:	INAAIJLSXJJHOZ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzimidazoles [C0000294]
ClassyFire subclass:	Phenylbenzimidazoles [C0000330]
ClassyFire direct parent:	Phenylbenzimidazoles [C0000330]
SMILES:	CN1CCN(CC1)c1ccc2c(c1)[nH]c(c1ccc3c(c1)[nH]c(c1ccc(cc1)O)n3)n2
Studies:	-

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PubChem CID:	2392
CHEBI ID:	52082
HMDB ID:	HMDB0253195

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