Chemical : (2-Ethylhexyl)[(2-ethylhexyl)oxy]oxophosphanium
Casrn : 114045-02-2 |
MolName : (2-Ethylhexyl)[(2-ethylhexyl)oxy]oxophosphanium |
MolecularFormula : C16H34O2P |
Smiles : CCCCC(CC)CO[P+](CC(CC)CCCC)=O |
InChI : InChI=1S/C16H35O2P/c1-5-9-11-15(7-3)13-18-19(17)14-16(8-4)12-10-6-2/h15-16,19H,5-14H2,1-4H3/q+1 |
InChIK : HQBMAVKLBHQFDK-UHFFFAOYSA-N |
CanonicalSyTyLFy : b6b0ba50e448e54c |
TotalMolweight : 289.418 |
Molweight : 289.418 |
MonoisotopicMass : 289.229642 |
CLogP : 5.6465 |
CLogS : -4.483 |
H Acceptors : 2 |
TotalSurfaceArea : 248.18 |
Relative PSA : 0.092836 |
PolarSurfaceArea : 26.3 |
Druglikeness : -18.479 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : low |
Nasty Functions : phosphonium |
Shape Index : 0.73684 |
Molecula Flexibility : 0.8242 |
Molecular Complexity : 0.50377 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 3 |
Rotatable Bond : 13 |
Sp3Atoms : 18 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |