Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51478
Common Name:	DDD
Systematic Name:	1,1'-(2,2-dichloroethane-1,1-diyl)bis(4-chlorobenzene)
RefMet Name:	DDD
Synonyms:	1,1'-(2,2-dichloroethylidene)bis[4-chlorobenzene]; 1,1-dichloro-2,2-bis(p-chlorophenyl)ethane; Dilene; Rhothane; TDE; p,p'-DDD; p,p'-TDE; tetrachlorodiphenylethane [PubChem Synonyms]
Exact Mass:	317.9537 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C14H10Cl4
InChIKey:	AHJKRLASYNVKDZ-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Diphenylmethanes [C0000369]
ClassyFire direct parent:	Diphenylmethanes [C0000369]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc(ccc1C(c1ccc(cc1)Cl)C(Cl)Cl)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6294
CHEBI ID:	27841
HMDB ID:	HMDB0304640
BMRB ID:	bmse000845
Plant Metabolite Hub(Pmhub):	MS000019266

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y