(1Z)-2-HYDROXY-3-OXOHEX-1-EN-1-YL DIHYDROGEN PHOSPHATE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as phosphate esters. These are organic compounds containing phosphoric acid ester functional group, with the general structure R1P(=O)(R2)OR3. R1,R2 = O,N, or halogen atom; R3 = organyl group.

Phosphate esters

Organic compounds

Organophosphorus compounds

Organic phosphoric acids and derivatives

Phosphate esters

Calculated Property

kind Value Source
logP -0.29 ALOGPS
logS -1.4 ALOGPS
Water Solubility 8.11e+00 g/l ALOGPS
logP 0.24 ChemAxon
IUPAC Name {[(1Z)-2-hydroxy-3-oxohex-1-en-1-yl]oxy}phosphonic acid ChemAxon
Traditional IUPAC Name [(1Z)-2-hydroxy-3-oxohex-1-en-1-yl]oxyphosphonic acid ChemAxon
Molecular Weight 210.1217 ChemAxon
Monoisotopic Weight 210.029324596 ChemAxon
SMILES CCCC(=O)C(O)=COP(O)(O)=O ChemAxon
Molecular Formula C6H11O6P ChemAxon
InChI InChI=1S/C6H11O6P/c1-2-3-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)/b6-4- ChemAxon
InChIKey InChIKey=HEBDCWKDNSCZMW-XQRVVYSFSA-N ChemAxon
Polar Surface Area (PSA) 104.06 ChemAxon
Refractivity 44.89 ChemAxon
Polarizability 17.6 ChemAxon
Rotatable Bond Count 5 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 1.36 ChemAxon
pKa (strongest basic) -4.5 ChemAxon
Physiological Charge -2 ChemAxon
Number of Rings 0 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • 2,3-diketo-5-methylthiopentyl-1-phosphate enolase : in Geobacillus kaustophilus (strain HTA426)