Chemical : (2-Bromoethyl)(triphenyl)phosphanium bromide
Casrn : 7301-93-1 |
MolName : (2-Bromoethyl)(triphenyl)phosphanium bromide |
MolecularFormula : C20H19BrP.Br |
Smiles : BrCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-] |
InChI : InChI=1S/C20H19BrP.BrH/c21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;/h1-15H,16-17H2;1H/q+1;/p-1 |
InChIK : ZHLVWYZWQPNQDQ-UHFFFAOYSA-M |
CanonicalSyTyLFy : 1990be9aecd9a818 |
TotalMolweight : 450.153 |
Molweight : 370.249 |
MonoisotopicMass : 369.040773 |
CLogP : 5.9831 |
CLogS : -6.258 |
TotalSurfaceArea : 252.43 |
Druglikeness : -20.024 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : prim. alkyl-bromide/iodide; phos |
Shape Index : 0.40909 |
Molecula Flexibility : 0.48995 |
Molecular Complexity : 0.59634 |
Fragments : 2 |
Non HAtoms : 22 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 3 |
Symmetricatoms : 14 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |