RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136534
RefMet name	Apraclonidine
Systematic name	2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine
Synonyms	PubChem Synonyms
Exact mass	244.028252 (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	C9H10Cl2N4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	43220 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C9H10Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15)
InChIKey	IEJXVRYNEISIKR-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C1CN=C(N1)Nc1c(cc(cc1Cl)N)Cl Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Anilines
Sub Class	Anilines
Distribution of Apraclonidine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Apraclonidine
External Links
Pubchem CID	2216
ChEBI ID	2788
KEGG ID	C07668
HMDB ID	HMDB0015099
Chemspider ID	2130
EPA CompTox	DTXCID9028388
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)