Chemical : (2-Bromo-1-hydroxyethyl)(oxo)[(propan-2-yl)oxy]phosphanium
Casrn : 88648-57-1 |
MolName : (2-Bromo-1-hydroxyethyl)(oxo)[(propan-2-yl)oxy]phosphanium |
MolecularFormula : C5H11O3BrP |
Smiles : CC(C)O[P+](C(CBr)O)=O |
InChI : InChI=1S/C5H12BrO3P/c1-4(2)9-10(8)5(7)3-6/h4-5,7,10H,3H2,1-2H3/q+1 |
InChIK : XYCIFRPTADSARA-UHFFFAOYSA-N |
CanonicalSyTyLFy : 66fad2aeb06cf760 |
TotalMolweight : 230.017 |
Molweight : 230.017 |
MonoisotopicMass : 228.962918 |
CLogP : 0.5246 |
CLogS : -2.015 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 124.8 |
Relative PSA : 0.28958 |
PolarSurfaceArea : 46.53 |
Druglikeness : -16.386 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : prim. alkyl-bromide/iodide; phos |
Shape Index : 0.7 |
Molecula Flexibility : 0.84584 |
Molecular Complexity : 0.64124 |
Fragments : 1 |
Non HAtoms : 10 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 2 |
Rotatable Bond : 4 |
Sp3Atoms : 8 |
Symmetricatoms : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |