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
Loading molecule structure...
Open the 3D tab to load the molecule viewer
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
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 | ChemrytIQ |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 | ChemrytIQ |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 | ChemrytIQ |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 | ChemrytIQ |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 | ChemrytIQ |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 | ChemrytIQ |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 | ChemrytIQ |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 | ChemrytIQ |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 | ChemrytIQ |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 | ChemrytIQ |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 | ChemrytIQ |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 | ChemrytIQ |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 | ChemrytIQ |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 | ChemrytIQ |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 | ChemrytIQ |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 | ChemrytIQ |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 | ChemrytIQ |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 | ChemrytIQ |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 | ChemrytIQ |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 | ChemrytIQ |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 | ChemrytIQ |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 | ChemrytIQ |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 | ChemrytIQ |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 | ChemrytIQ |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 | ChemrytIQ |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 | ChemrytIQ |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 | ChemrytIQ |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 | ChemrytIQ |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 | ChemrytIQ |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 | ChemrytIQ |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 | ChemrytIQ |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 | ChemrytIQ |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 | ChemrytIQ |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 | ChemrytIQ |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 | ChemrytIQ |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 | ChemrytIQ |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 | ChemrytIQ |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 | ChemrytIQ |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 | ChemrytIQ |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 | ChemrytIQ |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 | ChemrytIQ |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 | ChemrytIQ |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 | ChemrytIQ |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 | ChemrytIQ |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 | ChemrytIQ |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 | ChemrytIQ |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 | ChemrytIQ |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 | ChemrytIQ |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 | ChemrytIQ |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 | ChemrytIQ |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 | ChemrytIQ |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 | ChemrytIQ |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 | ChemrytIQ |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 | ChemrytIQ |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 | ChemrytIQ |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 | ChemrytIQ |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 | ChemrytIQ |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 | ChemrytIQ |