Chemical : (1-Chloro-2-ethoxy-2-oxoethyl)(triphenyl)phosphanium chloride
Casrn : 92098-52-7 |
MolName : (1-Chloro-2-ethoxy-2-oxoethyl)(triphenyl)phosphanium chloride |
MolecularFormula : C22H21O2ClP.Cl |
Smiles : CCOC(C([P+](c1ccccc1)(c1ccccc1)c1ccccc1)Cl)=O.[Cl-] |
InChI : InChI=1S/C22H21ClO2P.ClH/c1-2-25-22(24)21(23)26(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20;/h3-17,21H,2H2,1H3;1H/q+1;/p-1/t21-;/m1./s1 |
InChIK : QESFFUMPTBOXSV-ZMBIFBSDSA-M |
CanonicalSyTyLFy : fa2bada552e1306a |
TotalMolweight : 419.287 |
Molweight : 383.834 |
MonoisotopicMass : 383.096769 |
CLogP : 5.5829 |
CLogS : -5.915 |
H Acceptors : 2 |
TotalSurfaceArea : 287.97 |
Relative PSA : 0.080008 |
PolarSurfaceArea : 26.3 |
Druglikeness : -17.273 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : phosphonium |
Shape Index : 0.38462 |
Molecula Flexibility : 0.48661 |
Molecular Complexity : 0.67785 |
Fragments : 2 |
Non HAtoms : 26 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 7 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 5 |
Symmetricatoms : 14 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |