Chemical : 5,9,14,18-Anthrazinetetrol, 7,16-dichloro-6,15-dihydro-, tetrakis(hydrogen sulfate) (ester), tetrapotassium salt
Casrn : 54077-86-0 |
MolName : 5,9,14,18-Anthrazinetetrol, 7,16-dichloro-6,15-dihydro-, tetrakis(hydrogen sulfate) (ester), tetrapotassium salt |
MolecularFormula : K.K.K.K.C28H12N2O16Cl2S4 |
Smiles : [O-]S(Oc(c1ccccc11)c(cc(c2c3Nc(c(Cl)cc(c4c(c5ccccc55)OS([O-])(=O)=O)c5OS([O-])(=O)=O)c4N2)Cl)c3c1OS([O-])(=O)=O)(=O)=O.[K+].[K+].[K+].[K+] |
InChI : InChI=1S/C28H16Cl2N2O16S4.4K/c29-17-9-15-19(27(47-51(39,40)41)13-7-3-1-5-11(13)25(15)45-49(33,34)35)23-21(17)32-24-20-16(10-18(30)22(24)31-23)26(46-50(36,37)38)12-6-2-4-8-14(12)28(20)48-52(42,43)44;;;;/h1-10,31-32H,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,4 |
InChIK : XRXUZVMKPYEWDV-UHFFFAOYSA-J |
CanonicalSyTyLFy : b146a9c590478357 |
TotalMolweight : 987.963 |
Molweight : 831.571 |
MonoisotopicMass : 829.844672 |
CLogP : -3.7712 |
CLogS : -7.694 |
H Acceptors : 18 |
H Donors : 2 |
TotalSurfaceArea : 496.12 |
Relative PSA : 0.47239 |
PolarSurfaceArea : 323.3 |
Druglikeness : -5.6325 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.30769 |
Molecula Flexibility : 0.23886 |
Molecular Complexity : 1.0778 |
Fragments : 5 |
Non HAtoms : 52 |
NonCHAtoms : 24 |
Electronegative Atoms : 24 |
Rotatable Bond : 8 |
Rings Closures : 7 |
Small Rings : 7 |
Aromatic Rings : 6 |
Aromatic Atoms : 28 |
Sp3Atoms : 14 |
Symmetricatoms : 28 |
Amines : 2 |
Aromatic Amines : 2 |
AcidicOxygens : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
2 Click to Load Molecule - 5,9,14,18-Anthrazinetetrol, 7,16-dichloro-6,15-dihydro-, tetrakis(hydrogen sulfate) (ester), tetrapotassium salt
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