Chemical : Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-chloro-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-, potassium sodium salt (1:2:2)
Casrn : 68155-68-0 |
MolName : Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-chloro-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-, potassium sodium salt (1:2:2) |
MolecularFormula : K.K.C32H20N10O12Cl2S4.Na.Na |
Smiles : [O-]S(c(cc1)ccc1Nc1nc(Nc2cc(S([O-])(=O)=O)c(C=Cc(ccc(Nc3nc(Nc(cc4)ccc4S([O-])(=O)=O)nc(Cl)n3)c3)c3S([O-])(=O)=O)cc2)nc(Cl)n1)(=O)=O.[Na+].[Na+].[K+].[K+] |
InChI : InChI=1S/C32H24Cl2N10O12S4.2K.2Na/c33-27-39-29(35-19-7-11-23(12-8-19)57(45,46)47)43-31(41-27)37-21-5-3-17(25(15-21)59(51,52)53)1-2-18-4-6-22(16-26(18)60(54,55)56)38-32-42-28(34)40-30(44-32)36-20-9-13-24(14-10-20)58(48,49)50;;;;/h1-16H,(H,45,46,47)(H,48,49 |
InChIK : UPBSFSNMZCAJDJ-UHFFFAOYSA-J |
CanonicalSyTyLFy : 92f29bbce0574708 |
TotalMolweight : 1059.91 |
Molweight : 935.739 |
MonoisotopicMass : 933.952204 |
CLogP : -4.119 |
CLogS : -5.328 |
H Acceptors : 22 |
H Donors : 4 |
TotalSurfaceArea : 612.24 |
Relative PSA : 0.4624 |
PolarSurfaceArea : 387.78 |
Druglikeness : -15.804 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.53333 |
Molecula Flexibility : 0.45063 |
Molecular Complexity : 0.91432 |
Fragments : 5 |
Non HAtoms : 60 |
NonCHAtoms : 28 |
Electronegative Atoms : 28 |
Rotatable Bond : 14 |
Rings Closures : 6 |
Small Rings : 6 |
Aromatic Rings : 6 |
Aromatic Atoms : 36 |
Sp3Atoms : 8 |
Symmetricatoms : 34 |
Aromatic Nitrogens : 6 |
AcidicOxygens : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
2 Click to Load Molecule - Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-chloro-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-, potassium sodium salt (1:2:2)
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