Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51445
Common Name:	4-chlorobiphenyl
Systematic Name:	4-chloro-1,1'-biphenyl
RefMet Name:	4-Chlorobiphenyl
Synonyms:	4-Chlorbiphenyl; 4-chlorodiphenyl; p-chlorobiphenyl; p-chlorodiphenyl [PubChem Synonyms]
Exact Mass:	188.0393 (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:	C12H9Cl
InChIKey:	FPWNLURCHDRMHC-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Biphenyls and derivatives [C0000041]
ClassyFire direct parent:	Chlorinated biphenyls [C0000500]
MoNA MS spectra:	View MS spectra
SMILES:	c1ccc(cc1)c1ccc(cc1)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	16323
CHEBI ID:	27757
HMDB ID:	HMDB0246395
Plant Metabolite Hub(Pmhub):	MS000019231

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