Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67815
Common Name:	Bisphenol B
Systematic Name:	4-[1-(4-hydroxyphenyl)-1-methyl-propyl]phenol
RefMet Name:	Bisphenol B
Synonyms:	2,2-Bis(4-hydroxyphenyl)butane; p,p'-sec-Butylidenediphenol; CHEMBL371077; EINECS 201-025-1 [PubChem Synonyms]
Exact Mass:	242.1307 (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:	C16H18O2
InChIKey:	HTVITOHKHWFJKO-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Diphenylmethanes [C0000369]
ClassyFire direct parent:	Bisphenols [C0000143]
SMILES:	CCC(C)(c1ccc(cc1)O)c1ccc(cc1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	66166
HMDB ID:	HMDB0245327
KEGG ID:	C14225
EPA CompTox DB:	DTXCID002442
Plant Metabolite Hub(Pmhub):	MS000002064

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