1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-trichloro-, compd. with 1,3-dichloro-1,3,5-triazine-2,4,6(1H,3H,5H)-trione potassium salt (1:4)
CAS Number: 64474-06-2
Structure Viewer
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O=C([N-]C(N(C1=O)Cl)=O)N1Cl.O=C([N-]C(N(C1=O)Cl)=O)N1Cl.O=C([N-]C(N(C1=O)Cl)=O)N1Cl.O=C([N-]C(N(C1=O)Cl)=O)N1Cl.O=C(N(C(N(C1=O)Cl)=O)Cl)N1Cl.[K+].[K+].[K+].[K+]
Molecule Information
Mutagenic: high Tumorigenic: high Irritant: high
Formula
K.K.K.K.C3N3O3Cl3.C3N3O3Cl2.C3N3O3Cl2.C3N3O3Cl2.C3N3O3Cl2
Molecular Weight
232.41
Drug-likeness
-1.2882
CAS
64474-06-2
InChI key
NSUYGRHTCQVYET-UHFFFAOYSA-J
SMILES
O=C([N-]C(N(C1=O)Cl)=O)N1Cl.O=C([N-]C(N(C1=O)Cl)=O)N1Cl.O=C([N-]C(N(C1=O)Cl)=O)N1Cl.O=C([N-]C(N(C1=O)Cl)=O)N1Cl.O=C(N(C(N(C1=O)Cl)=O)Cl)N1Cl.[K+].[K+].[K+].[K+]
ChemrytIQ
CAS Information Snapshot
Mutagenic
high
Tumorigenic
high
Handling Watch
Irritant: high | Reproductive effective: high
| Property | Value |
| CAS Number | 64474-06-2 |
| Molecule Name | 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-trichloro-, compd. with 1,3-dichloro-1,3,5-triazine-2,4,6(1H,3H,5H)-trione potassium salt (1:4) |
| Molecular Formula | K.K.K.K.C3N3O3Cl3.C3N3O3Cl2.C3N3O3Cl2.C3N3O3Cl2.C3N3O3Cl2 |
| SMILES | O=C([N-]C(N(C1=O)Cl)=O)N1Cl.O=C([N-]C(N(C1=O)Cl)=O)N1Cl.O=C([N-]C(N(C1=O)Cl)=O)N1Cl.O=C([N-]C(N(C1=O)Cl)=O)N1Cl.O=C(N(C(N(C1=O)Cl)=O)Cl)N1Cl.[K+].[K+].[K+].[K+] |
| InChI | InChI=1S/C3Cl3N3O3.4C3HCl2N3O3.4K/c4-7-1(10)8(5)3(12)9(6)2(7)11;4*4-7-1(9)6-2(10)8(5)3(7)11;;;;/h;4*(H,6,9,10);;;;/q;;;;;4*+1/p-4 |
| InChI Key | NSUYGRHTCQVYET-UHFFFAOYSA-J |
| CanonicalSyTyLFy | 599835e4db449f9f |
| TotalMolweight | 1176.63 |
| Molecular Weight | 232.41 |
| MonoisotopicMass | 230.900523 |
| CLogP | -4.4625 |
| CLogS | -2.264 |
| H Acceptors | 6 |
| TotalSurfaceArea | 130.41 |
| Relative PSA | 0.38164 |
| PolarSurfaceArea | 60.93 |
| Drug-likeness | -1.2882 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | Cl,Br,I on N,O,P,S,Se,I |
| Shape Index | 0.5 |
| Molecula Flexibility | 0.3168 |
| Molecular Complexity | 0.69828 |
| Fragments | 9 |
| Non HAtoms | 12 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Sp3Atoms | 3 |
| Symmetricatoms | 8 |
Related CAS
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| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 | ChemrytIQ |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 | ChemrytIQ |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 | ChemrytIQ |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 | ChemrytIQ |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 | ChemrytIQ |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 | ChemrytIQ |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 | ChemrytIQ |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 | ChemrytIQ |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 | ChemrytIQ |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 | ChemrytIQ |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 | ChemrytIQ |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 | ChemrytIQ |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 | ChemrytIQ |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 | ChemrytIQ |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 | ChemrytIQ |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 | ChemrytIQ |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 | ChemrytIQ |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 | ChemrytIQ |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 | ChemrytIQ |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 | ChemrytIQ |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 | ChemrytIQ |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 | ChemrytIQ |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 | ChemrytIQ |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 | ChemrytIQ |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 | ChemrytIQ |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 | ChemrytIQ |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 | ChemrytIQ |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 | ChemrytIQ |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 | ChemrytIQ |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 | ChemrytIQ |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 | ChemrytIQ |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 | ChemrytIQ |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 | ChemrytIQ |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 | ChemrytIQ |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 | ChemrytIQ |
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| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 | ChemrytIQ |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 | ChemrytIQ |
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| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 | ChemrytIQ |
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| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 | ChemrytIQ |
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| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 | ChemrytIQ |
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| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 | ChemrytIQ |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 | ChemrytIQ |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 | ChemrytIQ |
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| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 | ChemrytIQ |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 | ChemrytIQ |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 | ChemrytIQ |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 | ChemrytIQ |
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