Chemical : Potassium 2-aminoethane-1-sulfonate--1,3-di(ethenesulfonyl)-2,2-bis[(ethenesulfonyl)methyl]propane (1/1/1)
Casrn : 72796-94-2 |
MolName : Potassium 2-aminoethane-1-sulfonate--1,3-di(ethenesulfonyl)-2,2-bis[(ethenesulfonyl)methyl]propane (1/1/1) |
MolecularFormula : K.C2H6NO3S.C13H20O8S4 |
Smiles : C=CS(CC(CS(C=C)(=O)=O)(CS(C=C)(=O)=O)CS(C=C)(=O)=O)(=O)=O.NCCS([O-])(=O)=O.[K+] |
InChI : InChI=1S/C13H20O8S4.C2H7NO3S.K/c1-5-22(14,15)9-13(10-23(16,17)6-2,11-24(18,19)7-3)12-25(20,21)8-4;3-1-2-7(4,5)6;/h5-8H,1-4,9-12H2;1-3H2,(H,4,5,6);/q;;+1/p-1 |
InChIK : MOSGFLPYMUBFCM-UHFFFAOYSA-M |
CanonicalSyTyLFy : cab9dd59ee3ee48a |
TotalMolweight : 595.795 |
Molweight : 432.558 |
MonoisotopicMass : 432.0041 |
CLogP : -1.9895 |
CLogS : -2.243 |
H Acceptors : 8 |
TotalSurfaceArea : 291.43 |
Relative PSA : 0.39227 |
PolarSurfaceArea : 170.08 |
Druglikeness : -5.9665 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.36 |
Molecula Flexibility : 0.89309 |
Molecular Complexity : 0.65055 |
Fragments : 3 |
Non HAtoms : 25 |
NonCHAtoms : 12 |
Electronegative Atoms : 12 |
Rotatable Bond : 12 |
Sp3Atoms : 9 |
Symmetricatoms : 19 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
2 Click to Load Molecule - Potassium 2-aminoethane-1-sulfonate--1,3-di(ethenesulfonyl)-2,2-bis[(ethenesulfonyl)methyl]propane (1/1/1)
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