Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	74845
Common Name:	PCB118
Systematic Name:	1,2,4-trichloro-5-(3,4-dichlorophenyl)benzene
RefMet Name:	PCB118
Synonyms:	[PubChem Synonyms]
Exact Mass:	323.8834 (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:	C12H5Cl5
InChIKey:	IUTPYMGCWINGEY-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Biphenyls and derivatives [C0000041]
ClassyFire direct parent:	Polychlorinated biphenyls [C0003030]
SMILES:	c1cc(c(cc1c1cc(c(cc1Cl)Cl)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:	35823
CHEBI ID:	81520
HMDB ID:	HMDB0246145
Plant Metabolite Hub(Pmhub):	MS000026375

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