Chemical : Tetrapotassium 2,2'-(1,2-ethenediyl)bis{5-[(5-methyl-2-oxidophenyl)diazenyl]benzenesulfonate}
Casrn : 196521-82-1 |
MolName : Tetrapotassium 2,2'-(1,2-ethenediyl)bis{5-[(5-methyl-2-oxidophenyl)diazenyl]benzenesulfonate} |
MolecularFormula : K.K.K.K.C28H20N4O8S2 |
Smiles : Cc(cc1)cc(N=Nc2cc(S([O-])(=O)=O)c(C=Cc(ccc(N=Nc(cc(C)cc3)c3[O-])c3)c3S([O-])(=O)=O)cc2)c1[O-].[K+].[K+].[K+].[K+] |
InChI : InChI=1S/C28H24N4O8S2.4K/c1-17-3-11-25(33)23(13-17)31-29-21-9-7-19(27(15-21)41(35,36)37)5-6-20-8-10-22(16-28(20)42(38,39)40)30-32-24-14-18(2)4-12-26(24)34;;;;/h3-16,33-34H,1-2H3,(H,35,36,37)(H,38,39,40);;;;/q;4*+1/p-4 |
InChIK : CDJMHKTYPDAJRJ-UHFFFAOYSA-J |
CanonicalSyTyLFy : 811c7d9d272263d |
TotalMolweight : 761.011 |
Molweight : 604.619 |
MonoisotopicMass : 604.072256 |
CLogP : -1.8424 |
CLogS : -6.044 |
H Acceptors : 12 |
TotalSurfaceArea : 436.88 |
Relative PSA : 0.36697 |
PolarSurfaceArea : 226.72 |
Druglikeness : -14.306 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : azo |
Shape Index : 0.52381 |
Molecula Flexibility : 0.33492 |
Molecular Complexity : 0.88345 |
Fragments : 5 |
Non HAtoms : 42 |
NonCHAtoms : 14 |
Electronegative Atoms : 14 |
Rotatable Bond : 8 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 4 |
Aromatic Atoms : 24 |
Sp3Atoms : 8 |
Symmetricatoms : 22 |
AcidicOxygens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
2 Click to Load Molecule - Tetrapotassium 2,2'-(1,2-ethenediyl)bis{5-[(5-methyl-2-oxidophenyl)diazenyl]benzenesulfonate}
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