Chemical : (2S)-3-[(12-Hydroxydodecyl)oxy]propane-1,2-diol
Casrn : 400010-92-6 |
MolName : (2S)-3-[(12-Hydroxydodecyl)oxy]propane-1,2-diol |
MolecularFormula : C15H32O4 |
Smiles : OCCCCCCCCCCCCOC[C@H](CO)O |
InChI : InChI=1S/C15H32O4/c16-11-9-7-5-3-1-2-4-6-8-10-12-19-14-15(18)13-17/h15-18H,1-14H2/t15-/m0/s1 |
InChIK : JJUJIWMPUQQPPZ-HNNXBMFYSA-N |
CanonicalSyTyLFy : b2cff56380712535 |
TotalMolweight : 276.415 |
Molweight : 276.415 |
MonoisotopicMass : 276.23006 |
CLogP : 3.0079 |
CLogS : -2.462 |
H Acceptors : 4 |
H Donors : 3 |
TotalSurfaceArea : 247.69 |
Relative PSA : 0.19904 |
PolarSurfaceArea : 69.92 |
Druglikeness : -24.484 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.94737 |
Molecula Flexibility : 0.58982 |
Molecular Complexity : 0.37701 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 15 |
Sp3Atoms : 19 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |