Chemical : (2,4,6-Trioxo-1,3,5-triazinane-1,3,5-triyl)tri(ethane-2,1-diyl) trimethanesulfonate
Casrn : 10-2-4171 |
MolName : (2,4,6-Trioxo-1,3,5-triazinane-1,3,5-triyl)tri(ethane-2,1-diyl) trimethanesulfonate |
MolecularFormula : C12H21N3O12S3 |
Smiles : CS(OCCN(C(N(CCOS(C)(=O)=O)C(N1CCOS(C)(=O)=O)=O)=O)C1=O)(=O)=O |
InChI : InChI=1S/C12H21N3O12S3/c1-28(19,20)25-7-4-13-10(16)14(5-8-26-29(2,21)22)12(18)15(11(13)17)6-9-27-30(3,23)24/h4-9H2,1-3H3 |
InChIK : MVHYWAHKVCIALK-UHFFFAOYSA-N |
CanonicalSyTyLFy : 20d38d4def1475e2 |
TotalMolweight : 495.506 |
Molweight : 495.506 |
MonoisotopicMass : 495.028737 |
CLogP : -1.6803 |
CLogS : -1.268 |
H Acceptors : 15 |
TotalSurfaceArea : 319.23 |
Relative PSA : 0.51847 |
PolarSurfaceArea : 216.18 |
Druglikeness : 2.3247 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : low |
Nasty Functions : alkyl sulfonate/sulfate type |
Shape Index : 0.43333 |
Molecula Flexibility : 0.67485 |
Molecular Complexity : 0.79217 |
Fragments : 1 |
Non HAtoms : 30 |
NonCHAtoms : 18 |
Electronegative Atoms : 18 |
Rotatable Bond : 12 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 15 |
Symmetricatoms : 21 |
Amides : 3 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
2 Click to Load Molecule - (2,4,6-Trioxo-1,3,5-triazinane-1,3,5-triyl)tri(ethane-2,1-diyl) trimethanesulfonate
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