Chemical : 2-((4-((4-((4-Amino-9,10-dihydro-9,10-dioxo-3-sulpho-1-anthryl)amino)cyclohexyl)amino)-6-fluoro-1,3,5-triazin-2-yl)amino)benzene-1,4-disulphonic acid, potassium sodium salt
Casrn : 72987-16-7 |
MolName : 2-((4-((4-((4-Amino-9,10-dihydro-9,10-dioxo-3-sulpho-1-anthryl)amino)cyclohexyl)amino)-6-fluoro-1,3,5-triazin-2-yl)amino)benzene-1,4-disulphonic acid, potassium sodium salt |
MolecularFormula : K.C29H23N7O11FS3.Na |
Smiles : Nc(c(C(c1c2cccc1)=O)c(c(NC(CC1)CCC1Nc1nc(F)nc(Nc(cc(cc3)S([O-])(=O)=O)c3S([O-])(=O)=O)n1)c1)C2=O)c1S([O-])(=O)=O.[Na+].[K+] |
InChI : InChI=1S/C29H26FN7O11S3.K.Na/c30-27-35-28(37-29(36-27)34-18-11-15(49(40,41)42)9-10-20(18)50(43,44)45)33-14-7-5-13(6-8-14)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-3-1-2-4-17(16)26(23)39;;/h1-4,9-14,32H,5-8,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H |
InChIK : GAMLGDIDSXFYEU-UHFFFAOYSA-K |
CanonicalSyTyLFy : 174fbab041a8dbf4 |
TotalMolweight : 822.824 |
Molweight : 760.736 |
MonoisotopicMass : 760.060171 |
CLogP : -5.0088 |
CLogS : -5.436 |
H Acceptors : 18 |
H Donors : 4 |
TotalSurfaceArea : 494.94 |
Relative PSA : 0.47929 |
PolarSurfaceArea : 331.66 |
Druglikeness : -12.346 |
Mutagenic : high |
Tumorigenic : low |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.43137 |
Molecula Flexibility : 0.38485 |
Molecular Complexity : 1.0185 |
Fragments : 3 |
Non HAtoms : 51 |
NonCHAtoms : 22 |
Electronegative Atoms : 22 |
Rotatable Bond : 9 |
Rings Closures : 6 |
Small Rings : 6 |
Aromatic Rings : 4 |
Aromatic Atoms : 24 |
Sp3Atoms : 13 |
Symmetricatoms : 5 |
Amines : 2 |
Aromatic Amines : 2 |
Aromatic Nitrogens : 3 |
AcidicOxygens : 3 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
2 Click to Load Molecule - 2-((4-((4-((4-Amino-9,10-dihydro-9,10-dioxo-3-sulpho-1-anthryl)amino)cyclohexyl)amino)-6-fluoro-1,3,5-triazin-2-yl)amino)benzene-1,4-disulphonic acid, potassium sodium salt
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