RefMet Compound Details

RefMet ID	RM0027441
MW structure	56150 (View MW Metabolite Database details)
RefMet name	trans-Chlordane
Systematic name	Trans-Chlordane
SMILES	C1[C@@H]2[C@H]([C@@H]([C@H]1Cl)Cl)[C@]1(C(=C([C@@]2(C1(Cl)Cl)Cl)Cl)Cl)Cl   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	405.797774 (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	C10H6Cl8	View other entries in RefMet with this formula
InChI	InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3+,4-,5-,8-,9+/m0/s1
InChIKey	BIWJNBZANLAXMG-OESJLNMISA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organohalogen compounds
Main Class	Vinyl halides
Sub Class	Vinyl chlorides
Pubchem CID	12303036
ChEBI ID	39069
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)