Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52845
Common Name:	2-hydroxyethylphosphonic acid
Systematic Name:	(2-hydroxyethyl)phosphonic acid
RefMet Name:	2-Hydroxyethylphosphonic acid
Synonyms:	2-Hydroxyethylphosphonate; 2-hydroxyethanephosphonic acid [PubChem Synonyms]
Exact Mass:	126.0082 (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:	C2H7O4P
InChIKey:	SEHJHHHUIGULEI-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Organic phosphonic acids and derivatives [C0000419]
ClassyFire subclass:	Organic phosphonic acids [C0001302]
ClassyFire direct parent:	Organic phosphonic acids [C0001302]
SMILES:	C(CP(=O)(O)O)O
Studies:	Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms:	7
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	2
van der Waals Molecular volume:	98.15 Å3 molecule-1
Toplogical Polar Sufrace Area:	77.76 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	4
logP:	0.07
Molar Refractivity:	24.70
Fraction sp3 Carbons:	1.00
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