Chemical : (1-Hydroxyethyl)(octyloxy)oxophosphanium
Casrn : 88647-77-2 |
MolName : (1-Hydroxyethyl)(octyloxy)oxophosphanium |
MolecularFormula : C10H22O3P |
Smiles : CCCCCCCCO[P+](C(C)O)=O |
InChI : InChI=1S/C10H23O3P/c1-3-4-5-6-7-8-9-13-14(12)10(2)11/h10-11,14H,3-9H2,1-2H3/q+1 |
InChIK : SXKCUVIZBANNIN-UHFFFAOYSA-N |
CanonicalSyTyLFy : 8805518638d0b955 |
TotalMolweight : 221.256 |
Molweight : 221.256 |
MonoisotopicMass : 221.130657 |
CLogP : 2.5314 |
CLogS : -2.714 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 176.23 |
Relative PSA : 0.20507 |
PolarSurfaceArea : 46.53 |
Druglikeness : -29.816 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : phosphonium |
Shape Index : 0.85714 |
Molecula Flexibility : 0.70676 |
Molecular Complexity : 0.42749 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 2 |
Rotatable Bond : 9 |
Sp3Atoms : 13 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |