Chemical : (2-Bromo-1-butoxyethyl)(tributyl)phosphanium bromide
Casrn : 56376-14-8 |
MolName : (2-Bromo-1-butoxyethyl)(tributyl)phosphanium bromide |
MolecularFormula : C18H39OBrP.Br |
Smiles : CCCCOC(CBr)[P+](CCCC)(CCCC)CCCC.[Br-] |
InChI : InChI=1S/C18H39BrOP.BrH/c1-5-9-13-20-18(17-19)21(14-10-6-2,15-11-7-3)16-12-8-4;/h18H,5-17H2,1-4H3;1H/q+1;/p-1/t18-;/m0./s1 |
InChIK : CPKUDIOCSLPXLH-FERBBOLQSA-M |
CanonicalSyTyLFy : 35a458d834dcb600 |
TotalMolweight : 462.289 |
Molweight : 382.385 |
MonoisotopicMass : 381.192188 |
CLogP : 6.5148 |
CLogS : -5.948 |
H Acceptors : 1 |
TotalSurfaceArea : 296.05 |
Relative PSA : 0.033778 |
PolarSurfaceArea : 9.23 |
Druglikeness : -29.657 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : prim. alkyl-bromide/iodide; phos |
Shape Index : 0.52381 |
Molecula Flexibility : 0.76941 |
Molecular Complexity : 0.56169 |
Fragments : 2 |
Non HAtoms : 21 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 15 |
Sp3Atoms : 20 |
Symmetricatoms : 8 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |