Chemical : (1-Butoxyethoxy){[(chloroacetyl)oxy](phenyl)methyl}oxophosphanium
Casrn : 61222-63-7 |
MolName : (1-Butoxyethoxy){[(chloroacetyl)oxy](phenyl)methyl}oxophosphanium |
MolecularFormula : C15H21O5ClP |
Smiles : CCCCOC(C)O[P+](C(c1ccccc1)OC(CCl)=O)=O |
InChI : InChI=1S/C15H22ClO5P/c1-3-4-10-19-12(2)21-22(18)15(20-14(17)11-16)13-8-6-5-7-9-13/h5-9,12,15,22H,3-4,10-11H2,1-2H3/q+1 |
InChIK : VKCVDWKPZVITRI-UHFFFAOYSA-N |
CanonicalSyTyLFy : 2e9f2c7534a5aa12 |
TotalMolweight : 347.754 |
Molweight : 347.754 |
MonoisotopicMass : 347.081514 |
CLogP : 3.1961 |
CLogS : -3.608 |
H Acceptors : 5 |
TotalSurfaceArea : 254.03 |
Relative PSA : 0.22076 |
PolarSurfaceArea : 61.83 |
Druglikeness : -15.64 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : phosphonium |
Shape Index : 0.59091 |
Molecula Flexibility : 0.68339 |
Molecular Complexity : 0.68393 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 3 |
Rotatable Bond : 11 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 12 |
Symmetricatoms : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
2 Click to Load Molecule - (1-Butoxyethoxy){[(chloroacetyl)oxy](phenyl)methyl}oxophosphanium
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|