Chemical : (10S)-10-Hydroxyoctadeca-4,6,12-trienoic acid
Casrn : 167225-81-2 |
MolName : (10S)-10-Hydroxyoctadeca-4,6,12-trienoic acid |
MolecularFormula : C18H30O3 |
Smiles : CCCCCC=CC[C@H](CCC=CC=CCCC(O)=O)O |
InChI : InChI=1S/C18H30O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h6-11,17,19H,2-5,12-16H2,1H3,(H,20,21)/t17-/m1/s1 |
InChIK : ZZVUQCVWBOGEGX-QGZVFWFLSA-N |
CanonicalSyTyLFy : cc3836a45bc5f706 |
TotalMolweight : 294.433 |
Molweight : 294.433 |
MonoisotopicMass : 294.219495 |
CLogP : 5.1929 |
CLogS : -3.696 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 272.05 |
Relative PSA : 0.14424 |
PolarSurfaceArea : 57.53 |
Druglikeness : -16.127 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.90476 |
Molecula Flexibility : 0.61406 |
Molecular Complexity : 0.43493 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 13 |
Sp3Atoms : 13 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |