Chemical : (2,2,6-Trimethyl-4-oxo-1,3-dioxin-5-yl)magnesium chloride
Casrn : 382162-64-3 |
MolName : (2,2,6-Trimethyl-4-oxo-1,3-dioxin-5-yl)magnesium chloride |
MolecularFormula : Cl.Mg.C7H9O3 |
Smiles : CC(C)(OC(C)=[C-]1)OC1=O.[Mg+2].[Cl-] |
InChI : InChI=1S/C7H9O3.ClH.Mg/c1-5-4-6(8)10-7(2,3)9-5;;/h1-3H3;1H;/q-1;;+2/p-1 |
InChIK : ULKUTPSDHDHZIC-UHFFFAOYSA-M |
CanonicalSyTyLFy : 35d8af071f8cbe05 |
TotalMolweight : 200.903 |
Molweight : 141.145 |
MonoisotopicMass : 141.05517 |
CLogP : 0.4457 |
CLogS : -1.672 |
H Acceptors : 3 |
TotalSurfaceArea : 96.4 |
Relative PSA : 0.34274 |
PolarSurfaceArea : 35.53 |
Druglikeness : -6.7128 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.25765 |
Molecular Complexity : 0.6993 |
Fragments : 3 |
Non HAtoms : 10 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 6 |
Symmetricatoms : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |