Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67951
Common Name:	1-Ethyl-2-benzimidazolinone
Systematic Name:	3-ethyl-1H-benzimidazol-2-one
RefMet Name:	1-Ethyl-2-benzimidazolinone
Synonyms:	1-Ethylbenzimidazolinone; 1-EBIO; 1-ethyl-1,3-dihydro-2h-benzimidazol-2-one; 1-Ethylbenzimidazolin-2-one [PubChem Synonyms]
Exact Mass:	162.0793 (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:	C9H10N2O
InChIKey:	CXUCKELNYMZTRT-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Benzimidazoles
ClassyFire subclass:	Benzimidazoles
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	CCn1c2ccccc2[nH]c1=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	82320
CHEBI ID:	34076
KEGG ID:	C13840
EPA CompTox DB:	DTXCID4065787
Plant Metabolite Hub(Pmhub):	MS000023417

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.