Metabolomics Structure Database

MDLMOL SDF CSV TSV

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: (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:	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:	c1cc(ccc1C(c1ccc(cc1)O)C(Cl)(Cl)Cl)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	76302
CHEBI ID:	34025
HMDB ID:	HMDB0253260
Plant Metabolite Hub(Pmhub):	MS000023526

Calculated physicochemical properties (?):

Heavy Atoms:	19
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	3
van der Waals Molecular volume:	251.61 Å3 molecule-1
Toplogical Polar Sufrace Area:	40.46 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	2
logP:	4.89
Molar Refractivity:	78.86
Fraction sp3 Carbons:	0.14
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