Metabolomics Structure Database

 
MW REGNO: 67818
Common Name:Phenolphthalin
Systematic Name:2-[bis(4-hydroxyphenyl)methyl]benzoic acid
RefMet Name:Phenolphthalin
Synonyms:2-[Bis(4-hydroxyphenyl)methyl]benzoic acid; Benzoic acid, 2-(bis(4-hydroxyphenyl)methyl)-; EINECS 201-384-4; 2-[Bis(4-hydroxyphenyl)-methyl]benzoic acid [PubChem Synonyms]
Exact Mass:
320.1049 (neutral)    Calculate m/z:
Formula:C20H16O4
InChIKey:FFFPYJTVNSSLBQ-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Triphenyl compounds [C0004524]
ClassyFire subclass:Triphenyl compounds [C0004524]
ClassyFire direct parent:Aromatic homomonocyclic compounds
Massbank MS spectra:View MS spectra
SMILES:c1ccc(c(c1)C(c1ccc(cc1)O)c1ccc(cc1)O)C(=O)O
Studies:Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms: 24  
Rings: 3  
Aromatic Rings: 3  
Rotatable Bonds: 4  
van der Waals Molecular volume: 293.54 Å3 molecule-1  
Toplogical Polar Sufrace Area: 77.76 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 4  
logP: 3.98  
Molar Refractivity: 90.56  
Fraction sp3 Carbons: 0.05  
sp3 Carbons: 1  

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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