Chemical : Tetrapotassium 5-amino-9,10-dihydro-9,10-dioxo-8-((3-sulphonato-4-((sulphonatoacetyl)amino)phenyl)amino)anthracene-1,7-disulphonate
Casrn : 84696-92-4 |
MolName : Tetrapotassium 5-amino-9,10-dihydro-9,10-dioxo-8-((3-sulphonato-4-((sulphonatoacetyl)amino)phenyl)amino)anthracene-1,7-disulphonate |
MolecularFormula : K.K.K.K.C22H13N3O15S4 |
Smiles : Nc(c(C(c1cccc(S([O-])(=O)=O)c11)=O)c2C1=O)cc(S([O-])(=O)=O)c2Nc(cc1)cc(S([O-])(=O)=O)c1NC(CS([O-])(=O)=O)=O.[K+].[K+].[K+].[K+] |
InChI : InChI=1S/C22H17N3O15S4.4K/c23-11-7-15(44(38,39)40)20(19-18(11)21(27)10-2-1-3-13(42(32,33)34)17(10)22(19)28)24-9-4-5-12(14(6-9)43(35,36)37)25-16(26)8-41(29,30)31;;;;/h1-7,24H,8,23H2,(H,25,26)(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40);;;;/q;4*+1/p-4 |
InChIK : DZRQYPVNVSQAIN-UHFFFAOYSA-J |
CanonicalSyTyLFy : 9964deef1d3a0c7f |
TotalMolweight : 844.007 |
Molweight : 687.615 |
MonoisotopicMass : 686.922952 |
CLogP : -10.388 |
CLogS : -1.768 |
H Acceptors : 18 |
H Donors : 3 |
TotalSurfaceArea : 422.17 |
Relative PSA : 0.58922 |
PolarSurfaceArea : 363.61 |
Druglikeness : -12.418 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.38636 |
Molecula Flexibility : 0.46041 |
Molecular Complexity : 1.0311 |
Fragments : 5 |
Non HAtoms : 44 |
NonCHAtoms : 22 |
Electronegative Atoms : 22 |
Rotatable Bond : 8 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 9 |
Symmetricatoms : 4 |
Amides : 1 |
Amines : 2 |
Aromatic Amines : 2 |
AcidicOxygens : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
2 Click to Load Molecule - Tetrapotassium 5-amino-9,10-dihydro-9,10-dioxo-8-((3-sulphonato-4-((sulphonatoacetyl)amino)phenyl)amino)anthracene-1,7-disulphonate
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