Chemical : (2-Bromo-1-hydroxyethyl)[(butan-2-yl)oxy]oxophosphanium
Casrn : 88648-60-6 |
MolName : (2-Bromo-1-hydroxyethyl)[(butan-2-yl)oxy]oxophosphanium |
MolecularFormula : C6H13O3BrP |
Smiles : CCC(C)O[P+](C(CBr)O)=O |
InChI : InChI=1S/C6H14BrO3P/c1-3-5(2)10-11(9)6(8)4-7/h5-6,8,11H,3-4H2,1-2H3/q+1 |
InChIK : KFPUXHMEWNUMNW-UHFFFAOYSA-N |
CanonicalSyTyLFy : 4b78c3ef77c12668 |
TotalMolweight : 244.044 |
Molweight : 244.044 |
MonoisotopicMass : 242.978568 |
CLogP : 0.979 |
CLogS : -2.285 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 138.56 |
Relative PSA : 0.26083 |
PolarSurfaceArea : 46.53 |
Druglikeness : -14.965 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : prim. alkyl-bromide/iodide; phos |
Shape Index : 0.72727 |
Molecula Flexibility : 0.8556 |
Molecular Complexity : 0.55452 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 3 |
Rotatable Bond : 5 |
Sp3Atoms : 9 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |