Chemical : (2,4,6-Trioxo-1,3,5-triazinane-1,3,5-triyl)tris(methylene) triacetate
Casrn : 54635-07-3 |
MolName : (2,4,6-Trioxo-1,3,5-triazinane-1,3,5-triyl)tris(methylene) triacetate |
MolecularFormula : C12H15N3O9 |
Smiles : CC(OCN(C(N(COC(C)=O)C(N1COC(C)=O)=O)=O)C1=O)=O |
InChI : InChI=1S/C12H15N3O9/c1-7(16)22-4-13-10(19)14(5-23-8(2)17)12(21)15(11(13)20)6-24-9(3)18/h4-6H2,1-3H3 |
InChIK : YJILTGCJYOTFDY-UHFFFAOYSA-N |
CanonicalSyTyLFy : 4731518d94398d0a |
TotalMolweight : 345.263 |
Molweight : 345.263 |
MonoisotopicMass : 345.080832 |
CLogP : -0.0945 |
CLogS : -3.023 |
H Acceptors : 12 |
TotalSurfaceArea : 245.46 |
Relative PSA : 0.48436 |
PolarSurfaceArea : 139.83 |
Druglikeness : -0.79203 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.45833 |
Molecula Flexibility : 0.58345 |
Molecular Complexity : 0.77052 |
Fragments : 1 |
Non HAtoms : 24 |
NonCHAtoms : 12 |
Electronegative Atoms : 12 |
Rotatable Bond : 9 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 9 |
Symmetricatoms : 16 |
Amides : 3 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
2 Click to Load Molecule - (2,4,6-Trioxo-1,3,5-triazinane-1,3,5-triyl)tris(methylene) triacetate
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