Chemical : Dipotassium 1-O-phosphonatohexopyranose
Casrn : 19046-60-7 |
MolName : Dipotassium 1-O-phosphonatohexopyranose |
MolecularFormula : K.K.C6H11O9P |
Smiles : |
InChI : InChI=1S/C6H13O9P.2K/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13;;/h2-10H,1H2,(H2,11,12,13);;/q;2*+1/p-2/t2-,3-,4-,5-,6-;;/m1../s1 |
InChIK : KCIDZIIHRGYJAE-YOAZZGITSA-L |
CanonicalSyTyLFy : 86ee6d90466e93d0 |
TotalMolweight : 336.314 |
Molweight : 258.118 |
MonoisotopicMass : 258.014072 |
CLogP : -8.3598 |
CLogS : 1.831 |
H Acceptors : 9 |
H Donors : 4 |
TotalSurfaceArea : 160.49 |
Relative PSA : 0.73512 |
PolarSurfaceArea : 172.38 |
Druglikeness : -24.691 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.54947 |
Molecular Complexity : 0.75032 |
Fragments : 3 |
Non HAtoms : 16 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
StereoCenters : 5 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 15 |
Symmetricatoms : 1 |
AcidicOxygens : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |