RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0017214
RefMet name	Heptachlor
Systematic name	1,4,5,6,7,8,8-heptachloro-3a,4,7,7a-tetrahydro-1H-4,7-methanoindene
Synonyms	PubChem Synonyms
Exact mass	369.821094 (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	C10H5Cl7	View other entries in RefMet with this formula
Molecular descriptors
Molfile	55029 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H
InChIKey	FRCCEHPWNOQAEU-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C1=CC(C2C1C1(C(=C(C2(C1(Cl)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 Heptachlor 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 Heptachlor
External Links
Pubchem CID	3589
ChEBI ID	34785
KEGG ID	C14185
HMDB ID	HMDB0253094
EPA CompTox	DTXCID70679
Spectral data for Heptachlor standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)