Chemical : (2-Methoxy-2-oxoethyl)(triphenyl)phosphanium bromide
Casrn : 1779-58-4 |
MolName : (2-Methoxy-2-oxoethyl)(triphenyl)phosphanium bromide |
MolecularFormula : Br.C21H20O2P |
Smiles : COC(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)=O.[Br-] |
InChI : InChI=1S/C21H20O2P.BrH/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;/h2-16H,17H2,1H3;1H/q+1;/p-1 |
InChIK : VCWBQLMDSMSVRL-UHFFFAOYSA-M |
CanonicalSyTyLFy : 123546b0c612d5f1 |
TotalMolweight : 415.266 |
Molweight : 335.362 |
MonoisotopicMass : 335.120092 |
CLogP : 4.7744 |
CLogS : -5.318 |
H Acceptors : 2 |
TotalSurfaceArea : 260.05 |
Relative PSA : 0.088598 |
PolarSurfaceArea : 26.3 |
Druglikeness : -16.128 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : phosphonium |
Shape Index : 0.375 |
Molecula Flexibility : 0.48756 |
Molecular Complexity : 0.68153 |
Fragments : 2 |
Non HAtoms : 24 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 6 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 4 |
Symmetricatoms : 14 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |