Chemical : (2S)-3-(Tetradecyloxy)propane-1,2-diol
Casrn : 82873-41-4 |
MolName : (2S)-3-(Tetradecyloxy)propane-1,2-diol |
MolecularFormula : C17H36O3 |
Smiles : CCCCCCCCCCCCCCOC[C@H](CO)O |
InChI : InChI=1S/C17H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-16-17(19)15-18/h17-19H,2-16H2,1H3/t17-/m0/s1 |
InChIK : JSSKAZULTFHXBH-KRWDZBQOSA-N |
CanonicalSyTyLFy : dc863d7a144d9cef |
TotalMolweight : 288.47 |
Molweight : 288.47 |
MonoisotopicMass : 288.266445 |
CLogP : 4.8434 |
CLogS : -3.509 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 267.36 |
Relative PSA : 0.1354 |
PolarSurfaceArea : 49.69 |
Druglikeness : -25.055 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.95 |
Molecula Flexibility : 0.57318 |
Molecular Complexity : 0.38686 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 16 |
Sp3Atoms : 20 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |