Chemical : (2-Undecyloxiran-2-yl)methanol
Casrn : 487001-25-2 |
MolName : (2-Undecyloxiran-2-yl)methanol |
MolecularFormula : C14H28O2 |
Smiles : CCCCCCCCCCCC1(CO)OC1 |
InChI : InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-14(12-15)13-16-14/h15H,2-13H2,1H3/t14-/m0/s1 |
InChIK : QVEMXSXVYLFDOB-AWEZNQCLSA-N |
CanonicalSyTyLFy : 442bb94d5a305493 |
TotalMolweight : 228.374 |
Molweight : 228.374 |
MonoisotopicMass : 228.20893 |
CLogP : 4.102 |
CLogS : -3.131 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 211.79 |
Relative PSA : 0.14519 |
PolarSurfaceArea : 32.76 |
Druglikeness : -23.243 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : oxiran/aziridine |
Shape Index : 0.875 |
Molecula Flexibility : 0.50407 |
Molecular Complexity : 0.45984 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 11 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 16 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |