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
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 | ChemrytIQ |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 | ChemrytIQ |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 | ChemrytIQ |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 | ChemrytIQ |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 | ChemrytIQ |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 | ChemrytIQ |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 | ChemrytIQ |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 | ChemrytIQ |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 | ChemrytIQ |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 | ChemrytIQ |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 | ChemrytIQ |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 | ChemrytIQ |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 | ChemrytIQ |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 | ChemrytIQ |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 | ChemrytIQ |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 | ChemrytIQ |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 | ChemrytIQ |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 | ChemrytIQ |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 | ChemrytIQ |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 | ChemrytIQ |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 | ChemrytIQ |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 | ChemrytIQ |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 | ChemrytIQ |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 | ChemrytIQ |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 | ChemrytIQ |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 | ChemrytIQ |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 | ChemrytIQ |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 | ChemrytIQ |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 | ChemrytIQ |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 | ChemrytIQ |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 | ChemrytIQ |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 | ChemrytIQ |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 | ChemrytIQ |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 | ChemrytIQ |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 | ChemrytIQ |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 | ChemrytIQ |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 | ChemrytIQ |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 | ChemrytIQ |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 | ChemrytIQ |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 | ChemrytIQ |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 | ChemrytIQ |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 | ChemrytIQ |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 | ChemrytIQ |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 | ChemrytIQ |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 | ChemrytIQ |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 | ChemrytIQ |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 | ChemrytIQ |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 | ChemrytIQ |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 | ChemrytIQ |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 | ChemrytIQ |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 | ChemrytIQ |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 | ChemrytIQ |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 | ChemrytIQ |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 | ChemrytIQ |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 | ChemrytIQ |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 | ChemrytIQ |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 | ChemrytIQ |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 | ChemrytIQ |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 | ChemrytIQ |