Chemical : Dipotassium 2-hydroxy-3-(2-methylphenoxy)propyl phosphate
Casrn : 63990-89-6 |
MolName : Dipotassium 2-hydroxy-3-(2-methylphenoxy)propyl phosphate |
MolecularFormula : K.K.C10H13O6P |
Smiles : Cc(cccc1)c1OCC(COP([O-])([O-])=O)O.[K+].[K+] |
InChI : InChI=1S/C10H15O6P.2K/c1-8-4-2-3-5-10(8)15-6-9(11)7-16-17(12,13)14;;/h2-5,9,11H,6-7H2,1H3,(H2,12,13,14);;/q;2*+1/p-2/t9-;;/m0../s1 |
InChIK : PBSOMSJWGWNBEI-WWPIYYJJSA-L |
CanonicalSyTyLFy : d36fd3e476a8b0f8 |
TotalMolweight : 338.377 |
Molweight : 260.181 |
MonoisotopicMass : 260.044977 |
CLogP : -4.8933 |
CLogS : -0.062 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 190.72 |
Relative PSA : 0.41254 |
PolarSurfaceArea : 111.69 |
Druglikeness : -25.81 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.64706 |
Molecula Flexibility : 0.58422 |
Molecular Complexity : 0.55303 |
Fragments : 3 |
Non HAtoms : 17 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 1 |
Rotatable Bond : 6 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 10 |
Symmetricatoms : 1 |
AcidicOxygens : 2 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |