Chemical : Benzenesulfonic acid, 4-amino-2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-[2-[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-, potassium salt (1:2)
Casrn : 111211-45-1 |
MolName : Benzenesulfonic acid, 4-amino-2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-[2-[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-, potassium salt (1:2) |
MolecularFormula : K.K.C17H13N7O9Cl2S3 |
Smiles : Nc(c(N=Nc(cc1)ccc1S(CCOS([O-])(=O)=O)(=O)=O)c1)cc(Nc2nc(Cl)nc(Cl)n2)c1S([O-])(=O)=O.[K+].[K+] |
InChI : InChI=1S/C17H15Cl2N7O9S3.2K/c18-15-22-16(19)24-17(23-15)21-13-7-11(20)12(8-14(13)37(29,30)31)26-25-9-1-3-10(4-2-9)36(27,28)6-5-35-38(32,33)34;;/h1-4,7-8H,5-6,20H2,(H,29,30,31)(H,32,33,34)(H,21,22,23,24);;/q;2*+1/p-2 |
InChIK : OHCLVLXNFSFSJU-UHFFFAOYSA-L |
CanonicalSyTyLFy : 631402991df122a4 |
TotalMolweight : 704.63 |
Molweight : 626.434 |
MonoisotopicMass : 624.931392 |
CLogP : -2.6733 |
CLogS : -4.018 |
H Acceptors : 16 |
H Donors : 2 |
TotalSurfaceArea : 401.22 |
Relative PSA : 0.51583 |
PolarSurfaceArea : 284.35 |
Druglikeness : -19.423 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : alkyl sulfonate/sulfate type; az |
Shape Index : 0.55263 |
Molecula Flexibility : 0.48595 |
Molecular Complexity : 0.85485 |
Fragments : 3 |
Non HAtoms : 38 |
NonCHAtoms : 21 |
Electronegative Atoms : 21 |
Rotatable Bond : 10 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 8 |
Symmetricatoms : 8 |
Amines : 1 |
Aromatic Amines : 1 |
Aromatic Nitrogens : 3 |
AcidicOxygens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
2 Click to Load Molecule - Benzenesulfonic acid, 4-amino-2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-[2-[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-, potassium salt (1:2)
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