Chemical : (2-Bromo-1-hydroxyethyl)(methoxy)oxophosphanium
Casrn : 88648-54-8 |
MolName : (2-Bromo-1-hydroxyethyl)(methoxy)oxophosphanium |
MolecularFormula : C3H7O3BrP |
Smiles : CO[P+](C(CBr)O)=O |
InChI : InChI=1S/C3H8BrO3P/c1-7-8(6)3(5)2-4/h3,5,8H,2H2,1H3/q+1 |
InChIK : XPAXGFHAZKEEJH-UHFFFAOYSA-N |
CanonicalSyTyLFy : 6197fde276e9010b |
TotalMolweight : 201.964 |
Molweight : 201.964 |
MonoisotopicMass : 200.931618 |
CLogP : -0.241 |
CLogS : -1.337 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 100.04 |
Relative PSA : 0.36126 |
PolarSurfaceArea : 46.53 |
Druglikeness : -15.857 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : prim. alkyl-bromide/iodide; phos |
Shape Index : 0.75 |
Molecula Flexibility : 0.83223 |
Molecular Complexity : 0.76753 |
Fragments : 1 |
Non HAtoms : 8 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 2 |
Rotatable Bond : 3 |
Sp3Atoms : 6 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |