Chemical : (2,4-Di-tert-butyl-6-methylphenyl)(ethoxy)oxophosphanium
Casrn : 189083-88-3 |
MolName : (2,4-Di-tert-butyl-6-methylphenyl)(ethoxy)oxophosphanium |
MolecularFormula : C17H28O2P |
Smiles : CCO[P+](c1c(C(C)(C)C)cc(C(C)(C)C)cc1C)=O |
InChI : InChI=1S/C17H29O2P/c1-9-19-20(18)15-12(2)10-13(16(3,4)5)11-14(15)17(6,7)8/h10-11,20H,9H2,1-8H3/q+1 |
InChIK : QZJYOJMNHMOCNC-UHFFFAOYSA-N |
CanonicalSyTyLFy : 72e319b2ff8e0808 |
TotalMolweight : 295.381 |
Molweight : 295.381 |
MonoisotopicMass : 295.182692 |
CLogP : 5.1992 |
CLogS : -5.281 |
H Acceptors : 2 |
TotalSurfaceArea : 228.96 |
Relative PSA : 0.10063 |
PolarSurfaceArea : 26.3 |
Druglikeness : -14.94 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : phosphonium |
Shape Index : 0.5 |
Molecula Flexibility : 0.59063 |
Molecular Complexity : 0.73864 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 13 |
Symmetricatoms : 4 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |