Metabolomics Structure Database

 
MW REGNO: 54907
Common Name:1,1,1-trichloro-2,2-bis(4-hydroxyphenyl)ethane
Systematic Name:4,4'-(2,2,2-trichloroethane-1,1-diyl)diphenol
RefMet Name:1,1,1-Trichloro-2,2-bis(4-hydroxyphenyl)ethane
Synonyms:1,1,1-Trichloro-2,2-bis(4-hydroxyphenyl)ethane; 1,1,1-trichloro-2,2-bis(p-hydroxyphenyl)ethane; 1,1-bis(4-hydroxyphenyl)-2,2,2-trichloroethane; 1,1-bis(p-hydroxyphenyl)-2,2,2-trichloroethane; 2,2-bis(4-hydroxyphenyl)-1,1,1-trichloroethane; 2,2-bis(p-hydroxyphenyl)-1,1,1-trichloroethane; 4,4'-(2,2,2-trichloroethylidene)diphenol; HPTE; Hydroxychlor; alpha,alpha-bis(4-hydroxyphenyl)-beta,beta,beta-trichloroethane; p,p'-(2,2,2-trichloroethylidene)diphenol; p,p'-HO-DDT; p,p'-Hydroxy-DDT [PubChem Synonyms]
Exact Mass:
315.9825 (neutral)    Calculate m/z:
Formula:C14H11Cl3O2
InChIKey:IUGDILGOLSSKNE-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Benzene and substituted derivatives [C0002279]
ClassyFire subclass:Diphenylmethanes [C0000369]
ClassyFire direct parent:Diphenylmethanes [C0000369]
SMILES:Oc1ccc(cc1)C(c1ccc(O)cc1)C(Cl)(Cl)Cl
Studies:Available studies (via RefMet name)

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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

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