Chemical : (2-Butoxy-2-oxoethyl)(triphenyl)phosphanium bromide
Casrn : 105286-26-8 |
MolName : (2-Butoxy-2-oxoethyl)(triphenyl)phosphanium bromide |
MolecularFormula : Br.C24H26O2P |
Smiles : CCCCOC(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)=O.[Br-] |
InChI : InChI=1S/C24H26O2P.BrH/c1-2-3-19-26-24(25)20-27(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23;/h4-18H,2-3,19-20H2,1H3;1H/q+1;/p-1 |
InChIK : ZGKLZAVSXMXCEZ-UHFFFAOYSA-M |
CanonicalSyTyLFy : 99227432211ba9b0 |
TotalMolweight : 457.346 |
Molweight : 377.442 |
MonoisotopicMass : 377.167042 |
CLogP : 6.0895 |
CLogS : -6.158 |
H Acceptors : 2 |
TotalSurfaceArea : 301.33 |
Relative PSA : 0.076461 |
PolarSurfaceArea : 26.3 |
Druglikeness : -18.629 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : phosphonium |
Shape Index : 0.44444 |
Molecula Flexibility : 0.50244 |
Molecular Complexity : 0.69754 |
Fragments : 2 |
Non HAtoms : 27 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 9 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 7 |
Symmetricatoms : 14 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |