Chemical : (2S)-2-Phenylbutane-1,4-diol
Casrn : 61548-77-4 |
MolName : (2S)-2-Phenylbutane-1,4-diol |
MolecularFormula : C10H14O2 |
Smiles : OCC[C@H](CO)c1ccccc1 |
InChI : InChI=1S/C10H14O2/c11-7-6-10(8-12)9-4-2-1-3-5-9/h1-5,10-12H,6-8H2/t10-/m1/s1 |
InChIK : BVDKYMGISZDCIY-SNVBAGLBSA-N |
CanonicalSyTyLFy : 67acfe1bc66581aa |
TotalMolweight : 166.219 |
Molweight : 166.219 |
MonoisotopicMass : 166.09938 |
CLogP : 1.4476 |
CLogS : -1.743 |
H Acceptors : 2 |
H Donors : 2 |
TotalSurfaceArea : 139.74 |
Relative PSA : 0.18749 |
PolarSurfaceArea : 40.46 |
Druglikeness : -6.3508 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.58964 |
Molecular Complexity : 0.53648 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Symmetricatoms : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |