Chemical : Magnesium iodide 1-chloro-2,4-diethoxy-4-oxobutan-2-olate (1/1/1)
Casrn : 66161-48-6 |
MolName : Magnesium iodide 1-chloro-2,4-diethoxy-4-oxobutan-2-olate (1/1/1) |
MolecularFormula : I.C8H14O4Cl.Mg |
Smiles : CCOC(CC(OCC)=O)(CCl)[O-].[Mg+2].[I-] |
InChI : InChI=1S/C8H14ClO4.HI.Mg/c1-3-12-7(10)5-8(11,6-9)13-4-2;;/h3-6H2,1-2H3;1H;/q-1;;+2/p-1/t8-;;/m0../s1 |
InChIK : HDGQSOSMWKIJQR-JZGIKJSDSA-M |
CanonicalSyTyLFy : 6e5c3839a0441482 |
TotalMolweight : 360.853 |
Molweight : 209.648 |
MonoisotopicMass : 209.058062 |
CLogP : -0.7162 |
CLogS : -1.54 |
H Acceptors : 4 |
TotalSurfaceArea : 164.17 |
Relative PSA : 0.28824 |
PolarSurfaceArea : 58.59 |
Druglikeness : -12.254 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.69231 |
Molecula Flexibility : 0.78591 |
Molecular Complexity : 0.60626 |
Fragments : 3 |
Non HAtoms : 13 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 7 |
Sp3Atoms : 10 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
2 Click to Load Molecule - Magnesium iodide 1-chloro-2,4-diethoxy-4-oxobutan-2-olate (1/1/1)
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