RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0160128
RefMet name	trans-nonachlor
Systematic name	(1R,2S,3R,4R,5S,6R,7S)-1,3,4,5,7,8,9,10,10-nonachlorotricyclo[5.2.1.0^{2,6}]dec-8-ene
Synonyms	PubChem Synonyms
Exact mass	439.758802 (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	C10H5Cl9	View other entries in RefMet with this formula
Molecular descriptors
Molfile	49728 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C10H5Cl9/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H/t1-,2+,3+,4-,5-,8+,9-
InChIKey	OCHOKXCPKDPNQU-DFACZZRHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	[C@H]12[C@H]([C@@H]([C@H]([C@@H]1Cl)Cl)Cl)[C@@]1(C(=C([C@]2(C1(Cl)Cl)Cl)Cl)Cl)Cl Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organohalogen compounds
Main Class	Vinyl halides
Sub Class	Vinyl chlorides
Distribution of trans-nonachlor in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting trans-nonachlor
External Links
Pubchem CID	12313421
ChEBI ID	81540
KEGG ID	C18145
HMDB ID	HMDB0059570
Chemspider ID	16736504
EPA CompTox	DTXCID6022214
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)