RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0029596
RefMet name	DCEBIO
Systematic name	5,6-dichloro-3-ethyl-1H-benzimidazol-2-one
Synonyms	PubChem Synonyms
Exact mass	230.001368 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C9H8Cl2N2O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70011 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C9H8Cl2N2O/c1-2-13-8-4-6(11)5(10)3-7(8)12-9(13)14/h3-4H,2H2,1H3,(H,12,14)
InChIKey	LKHRMULASXZCLG-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCn1c2cc(c(cc2[nH]c1=O)Cl)Cl Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Benzimidazoles
Sub Class	Benzimidazoles
Distribution of DCEBIO in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting DCEBIO
External Links
Pubchem CID	656765
ChEBI ID	34662
KEGG ID	C13844
EPA CompTox	DTXCID90300723
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)