Chemical : Erucic acid Magnesium salt
Casrn : 74076-50-9 |
MolName : Erucic acid Magnesium salt |
MolecularFormula : Mg.C22H41O2.C22H41O2 |
Smiles : CCCCCCCC/C=C\CCCCCCCCCCCC([O-])=O.CCCCCCCC/C=C\CCCCCCCCCCCC([O-])=O.[Mg+2] |
InChI : InChI=1S/2C22H42O2.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;/h2*9-10H,2-8,11-21H2,1H3,(H,23,24);/q;;+2/p-2 |
InChIK : KXGVHJPDQLMMAM-UHFFFAOYSA-L |
CanonicalSyTyLFy : 2172dc1cc0bf84c1 |
TotalMolweight : 699.436 |
Molweight : 337.566 |
MonoisotopicMass : 337.310655 |
CLogP : 6.4607 |
CLogS : -5.631 |
H Acceptors : 2 |
TotalSurfaceArea : 325.22 |
Relative PSA : 0.084005 |
PolarSurfaceArea : 40.13 |
Druglikeness : -26.3 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.95833 |
Molecula Flexibility : 0.58762 |
Molecular Complexity : 0.41291 |
Fragments : 3 |
Non HAtoms : 24 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 19 |
Sp3Atoms : 20 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |