Chemical : (11cis)-3-Hydroxyretinal
Casrn : 102918-00-3 |
MolName : (11cis)-3-Hydroxyretinal |
MolecularFormula : C20H28O2 |
Smiles : CC(C)(C1)C(/C=C/C(/C)=C/C=C\C(\C)=C\C=O)=C(C)CC1O |
InChI : InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/t18-/m0/s1 |
InChIK : QPRQNCDEPWLQRO-SFHVURJKSA-N |
CanonicalSyTyLFy : 7817ab75a284fd49 |
TotalMolweight : 300.44 |
Molweight : 300.44 |
MonoisotopicMass : 300.20893 |
CLogP : 5.1059 |
CLogS : -3.312 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 262.96 |
Relative PSA : 0.099407 |
PolarSurfaceArea : 37.3 |
Druglikeness : -3.5283 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : low |
Nasty Functions : |
Shape Index : 0.68182 |
Molecula Flexibility : 0.37675 |
Molecular Complexity : 0.70697 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 10 |
Symmetricatoms : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |