Chemical : (1-Hydroxyethyl)(oxo)(2-phenylethoxy)phosphanium
Casrn : 88648-35-5 |
MolName : (1-Hydroxyethyl)(oxo)(2-phenylethoxy)phosphanium |
MolecularFormula : C10H14O3P |
Smiles : CC(O)[P+](OCCc1ccccc1)=O |
InChI : InChI=1S/C10H15O3P/c1-9(11)14(12)13-8-7-10-5-3-2-4-6-10/h2-6,9,11,14H,7-8H2,1H3/q+1 |
InChIK : WTLCNNIUYHPHKB-UHFFFAOYSA-N |
CanonicalSyTyLFy : 420a0983ce7a5a37 |
TotalMolweight : 213.192 |
Molweight : 213.192 |
MonoisotopicMass : 213.068057 |
CLogP : 1.2469 |
CLogS : -2.229 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 154.93 |
Relative PSA : 0.23327 |
PolarSurfaceArea : 46.53 |
Druglikeness : -10.841 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : phosphonium |
Shape Index : 0.71429 |
Molecula Flexibility : 0.73127 |
Molecular Complexity : 0.42796 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 2 |
Rotatable Bond : 5 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 7 |
Symmetricatoms : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |