Chemical : (2-Ethoxy-2-oxoethyl)(triphenyl)phosphanium iodide
Casrn : 33696-89-8 |
MolName : (2-Ethoxy-2-oxoethyl)(triphenyl)phosphanium iodide |
MolecularFormula : I.C22H22O2P |
Smiles : CCOC(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)=O.[I-] |
InChI : InChI=1S/C22H22O2P.HI/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;/h3-17H,2,18H2,1H3;1H/q+1;/p-1 |
InChIK : UFRKBUBBBSDECX-UHFFFAOYSA-M |
CanonicalSyTyLFy : 3c2c541016cdedb1 |
TotalMolweight : 476.289 |
Molweight : 349.389 |
MonoisotopicMass : 349.135742 |
CLogP : 5.1807 |
CLogS : -5.618 |
H Acceptors : 2 |
TotalSurfaceArea : 273.81 |
Relative PSA : 0.084146 |
PolarSurfaceArea : 26.3 |
Druglikeness : -17.663 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : phosphonium |
Shape Index : 0.4 |
Molecula Flexibility : 0.48974 |
Molecular Complexity : 0.6909 |
Fragments : 2 |
Non HAtoms : 25 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 7 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 5 |
Symmetricatoms : 14 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |