Chemical : (2,4,6-Trioxo-1,3,5-triazinane-1,3,5-triyl)triethane-2,1-diyl trisprop-2-enoate
Casrn : 40220-08-4 |
MolName : (2,4,6-Trioxo-1,3,5-triazinane-1,3,5-triyl)triethane-2,1-diyl trisprop-2-enoate |
MolecularFormula : C18H21N3O9 |
Smiles : C=CC(OCCN(C(N(CCOC(C=C)=O)C(N1CCOC(C=C)=O)=O)=O)C1=O)=O |
InChI : InChI=1S/C18H21N3O9/c1-4-13(22)28-10-7-19-16(25)20(8-11-29-14(23)5-2)18(27)21(17(19)26)9-12-30-15(24)6-3/h4-6H,1-3,7-12H2 |
InChIK : YIJYFLXQHDOQGW-UHFFFAOYSA-N |
CanonicalSyTyLFy : b341333f11ec4ded |
TotalMolweight : 423.377 |
Molweight : 423.377 |
MonoisotopicMass : 423.127782 |
CLogP : 0.654 |
CLogS : -2.063 |
H Acceptors : 12 |
TotalSurfaceArea : 323.58 |
Relative PSA : 0.36742 |
PolarSurfaceArea : 139.83 |
Druglikeness : -9.7558 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : low |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.61509 |
Molecular Complexity : 0.77373 |
Fragments : 1 |
Non HAtoms : 30 |
NonCHAtoms : 12 |
Electronegative Atoms : 12 |
Rotatable Bond : 15 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 9 |
Symmetricatoms : 20 |
Amides : 3 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
2 Click to Load Molecule - (2,4,6-Trioxo-1,3,5-triazinane-1,3,5-triyl)triethane-2,1-diyl trisprop-2-enoate
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