Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50562
Common Name:	DDE
Systematic Name:	1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]benzene
RefMet Name:	DDE
Synonyms:	1,1-dichloro-2,2-bis(4-chlorophenyl)ethylene; 4,4'-DDE; p,p'-(Dichlorodiphenyl)-2,2-dichloroethylene; p,p'-DDE [PubChem Synonyms]
Exact Mass:	315.9380 (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:	C14H8Cl4
InChIKey:	UCNVFOCBFJOQAL-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Diphenylmethanes [C0000369]
ClassyFire direct parent:	Diphenylmethanes [C0000369]
Massbank MS spectra:	View MS spectra
SMILES:	c1cc(ccc1C(=C(Cl)Cl)c1ccc(cc1)Cl)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3035
CHEBI ID:	16598
HMDB ID:	HMDB0304759
MetaCyc ID:	DICHLOROBIS-CPD
Plant Metabolite Hub(Pmhub):	MS000008678

Calculated physicochemical properties (?):

Heavy Atoms:	18
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	2
van der Waals Molecular volume:	246.60 Å3 molecule-1
Toplogical Polar Sufrace Area:	0.00 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	0
logP:	6.19
Molar Refractivity:	80.63
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

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