Chemical : Dipotassium 2,2'-(1,18-dioxo-2,5,8,11,14,17-hexaoxaoctadecane-1,18-diyl)dibenzoate
Casrn : 287734-01-4 |
MolName : Dipotassium 2,2'-(1,18-dioxo-2,5,8,11,14,17-hexaoxaoctadecane-1,18-diyl)dibenzoate |
MolecularFormula : K.K.C26H28O12 |
Smiles : [O-]C(c(cccc1)c1C(OCCOCCOCCOCCOCCOC(c(cccc1)c1C([O-])=O)=O)=O)=O.[K+].[K+] |
InChI : InChI=1S/C26H30O12.2K/c27-23(28)19-5-1-3-7-21(19)25(31)37-17-15-35-13-11-33-9-10-34-12-14-36-16-18-38-26(32)22-8-4-2-6-20(22)24(29)30;;/h1-8H,9-18H2,(H,27,28)(H,29,30);;/q;2*+1/p-2 |
InChIK : QRBAUWINBQCAJC-UHFFFAOYSA-L |
CanonicalSyTyLFy : db29706c25473be2 |
TotalMolweight : 610.692 |
Molweight : 532.496 |
MonoisotopicMass : 532.15808 |
CLogP : -2.5712 |
CLogS : -2.84 |
H Acceptors : 12 |
TotalSurfaceArea : 416.68 |
Relative PSA : 0.33772 |
PolarSurfaceArea : 169.78 |
Druglikeness : -12.191 |
Mutagenic : high |
Tumorigenic : low |
Reproductive Effective : low |
Irritant : high |
Nasty Functions : |
Shape Index : 0.68421 |
Molecula Flexibility : 0.6148 |
Molecular Complexity : 0.77811 |
Fragments : 3 |
Non HAtoms : 38 |
NonCHAtoms : 12 |
Electronegative Atoms : 12 |
Rotatable Bond : 21 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 18 |
Symmetricatoms : 19 |
AcidicOxygens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
2 Click to Load Molecule - Dipotassium 2,2'-(1,18-dioxo-2,5,8,11,14,17-hexaoxaoctadecane-1,18-diyl)dibenzoate
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