Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70011
Common Name:	DCEBIO
Systematic Name:	5,6-dichloro-3-ethyl-1H-benzimidazol-2-one
RefMet Name:	DCEBIO
Synonyms:	5,6-Dichloro-1-ethyl-1,3-dihydro-2H-benzimidazol-2-one; 5,6-dichloro-3-ethyl-1H-benzimidazol-2-one; 5,6-Dichloro-1-ethyl-1,3-dihydro-2H-benzimidazole-2-one; dichloro-EBIO [PubChem Synonyms]
Exact Mass:	230.0014 (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:	C9H8Cl2N2O
InChIKey:	LKHRMULASXZCLG-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Benzimidazoles
ClassyFire subclass:	Benzimidazoles
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	CCn1c2cc(c(cc2[nH]c1=O)Cl)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	656765
CHEBI ID:	34662
KEGG ID:	C13844
EPA CompTox DB:	DTXCID90300723
Plant Metabolite Hub(Pmhub):	MS000023419

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.