Metabolomics Structure Database

 
MW REGNO: 49791
Common Name:4-nitrophenyl phosphate
Systematic Name:(4-nitrophenyl) dihydrogen phosphate
RefMet Name:4-Nitrophenyl phosphate
Synonyms:(4-nitrophenyl) dihydrogen phosphate [PubChem Synonyms]
Exact Mass:
218.9933 (neutral)    Calculate m/z:
Formula:C6H6NO6P
InChIKey:XZKIHKMTEMTJQX-UHFFFAOYSA-N
ClassyFire superclass:Organic acids and derivatives [C0000264]
ClassyFire class:Organic phosphoric acids and derivatives [C0000402]
ClassyFire subclass:Phosphate esters [C0000408]
ClassyFire direct parent:Phenyl phosphates [C0004696]
Massbank MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:c1cc(ccc1[N+](=O)[O-])OP(=O)(O)O
Studies:Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms: 14  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 3  
van der Waals Molecular volume: 162.11 Å3 molecule-1  
Toplogical Polar Sufrace Area: 109.90 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 7  
logP: 1.41  
Molar Refractivity: 45.49  
Fraction sp3 Carbons: 0.00  
sp3 Carbons: 0  

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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