Chemical : (2-{[3-(2-Bromoethyl)phenoxy]methoxy}ethyl)(trimethyl)silane
Casrn : 113493-52-0 |
MolName : (2-{[3-(2-Bromoethyl)phenoxy]methoxy}ethyl)(trimethyl)silane |
MolecularFormula : C14H23O2BrSi |
Smiles : C[Si](C)(C)CCOCOc1cccc(CCBr)c1 |
InChI : InChI=1S/C14H23BrO2Si/c1-18(2,3)10-9-16-12-17-14-6-4-5-13(11-14)7-8-15/h4-6,11H,7-10,12H2,1-3H3 |
InChIK : XSZMDGDFPIUAMW-UHFFFAOYSA-N |
CanonicalSyTyLFy : 8353235d465de079 |
TotalMolweight : 331.325 |
Molweight : 331.325 |
MonoisotopicMass : 330.065068 |
CLogP : 5.1038 |
CLogS : -6.027 |
H Acceptors : 2 |
TotalSurfaceArea : 230.97 |
Relative PSA : 0.086591 |
PolarSurfaceArea : 18.46 |
Druglikeness : -77.661 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : prim. alkyl-bromide/iodide |
Shape Index : 0.72222 |
Molecula Flexibility : 0.65173 |
Molecular Complexity : 0.56985 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 4 |
Electronegative Atoms : 3 |
Rotatable Bond : 8 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 10 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |