Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67933
Common Name:	Methoxychlor olefin
Systematic Name:	1-[2,2-dichloro-1-(4-methoxyphenyl)vinyl]-4-methoxy-benzene
RefMet Name:	Methoxychlor olefin
Synonyms:	p,p'-Methoxychlor olefin; DMDE; CHEMBL194906; 1,1-Bis(p-methoxyphenyl)-2,2-dichloroethylene [PubChem Synonyms]
Exact Mass:	308.0371 (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:	C16H14Cl2O2
InChIKey:	YCRYSVKEWAWTGI-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Diphenylmethanes [C0000369]
ClassyFire direct parent:	Diphenylmethanes [C0000369]
SMILES:	COc1ccc(cc1)C(=C(Cl)Cl)c1ccc(cc1)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	75048
CHEBI ID:	35088
KEGG ID:	C14250
Plant Metabolite Hub(Pmhub):	MS000023605

Calculated physicochemical properties (?):

Heavy Atoms:	20
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	4
van der Waals Molecular volume:	268.36 Å3 molecule-1
Toplogical Polar Sufrace Area:	18.46 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	2
logP:	4.90
Molar Refractivity:	83.72
Fraction sp3 Carbons:	0.12
sp3 Carbons:	2

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