7227-15-8
CAS Number: 7227-15-8
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CCO.CCO.CC(C(O)O)=C.CC(C(O)O)=C.CC(C(O)O)=C.CC(C(O)O)=C.CC(C(O)O)=C.CC(C(O)O)=C.CC(C(O)O)=C.CC(C(O)O)=C.CC(C(O)O)=C.CC(C(O)O)=C.C1=C[N-]C2=C3[N-]C=CC=C3C=CC2=C1.C1=C[N-]C2=C3[N-]C=CC=C3C=CC2=C1.[Cu+2].[Cu+2].[La].[La]
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
La.La.Cu.Cu.C4H8O2.C4H8O2.C4H8O2.C4H8O2.C4H8O2.C4H8O2.C4H8O2.C4H8O2.C4H8O2.C4H8O2.C2H6O.C2H6O.C12H8N2.C12H8N2
Molecular Weight
180.21
Drug-likeness
-0.19899
CAS
7227-15-8
InChI key
CLMCQENIMVMIOG-UHFFFAOYSA-N
SMILES
CCO.CCO.CC(C(O)O)=C.CC(C(O)O)=C.CC(C(O)O)=C.CC(C(O)O)=C.CC(C(O)O)=C.CC(C(O)O)=C.CC(C(O)O)=C.CC(C(O)O)=C.CC(C(O)O)=C.CC(C(O)O)=C.C1=C[N-]C2=C3[N-]C=CC=C3C=CC2=C1.C1=C[N-]C2=C3[N-]C=CC=C3C=CC2=C1.[Cu+2].[Cu+2].[La].[La]
ChemrytIQ
CAS Information Snapshot
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
| Property | Value |
| CAS Number | 7227-15-8 |
| Molecule Name | 7227-15-8 |
| Molecular Formula | La.La.Cu.Cu.C4H8O2.C4H8O2.C4H8O2.C4H8O2.C4H8O2.C4H8O2.C4H8O2.C4H8O2.C4H8O2.C4H8O2.C2H6O.C2H6O.C12H8N2.C12H8N2 |
| SMILES | CCO.CCO.CC(C(O)O)=C.CC(C(O)O)=C.CC(C(O)O)=C.CC(C(O)O)=C.CC(C(O)O)=C.CC(C(O)O)=C.CC(C(O)O)=C.CC(C(O)O)=C.CC(C(O)O)=C.CC(C(O)O)=C.C1=C[N-]C2=C3[N-]C=CC=C3C=CC2=C1.C1=C[N-]C2=C3[N-]C=CC=C3C=CC2=C1.[Cu+2].[Cu+2].[La].[La] |
| InChI | InChI=1S/2C12H8N2.10C4H8O2.2C2H6O.2Cu.2La/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;10*1-3(2)4(5)6;2*1-2-3;;;;/h2*1-8H;10*4-6H,1H2,2H3;2*3H,2H2,1H3;;;;/q2*-2;;;;;;;;;;;;;2*+2;; |
| InChI Key | CLMCQENIMVMIOG-UHFFFAOYSA-N |
| CanonicalSyTyLFy | c46ea401325d7de2 |
| TotalMolweight | 1738.52 |
| Molecular Weight | 180.21 |
| MonoisotopicMass | 180.068748 |
| CLogP | 0.2942 |
| CLogS | -2.552 |
| H Acceptors | 2 |
| TotalSurfaceArea | 124.84 |
| Drug-likeness | -0.19899 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.57143 |
| Molecula Flexibility | 0.24622 |
| Molecular Complexity | 0.77562 |
| Fragments | 18 |
| Non HAtoms | 14 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Sp3Atoms | 2 |
| Symmetricatoms | 7 |
| BasicNitrogens | 2 |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 | ChemrytIQ |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 | ChemrytIQ |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 | ChemrytIQ |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 | ChemrytIQ |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 | ChemrytIQ |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 | ChemrytIQ |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 | ChemrytIQ |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 | ChemrytIQ |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 | ChemrytIQ |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 | ChemrytIQ |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 | ChemrytIQ |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 | ChemrytIQ |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 | ChemrytIQ |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 | ChemrytIQ |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 | ChemrytIQ |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 | ChemrytIQ |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 | ChemrytIQ |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 | ChemrytIQ |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 | ChemrytIQ |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 | ChemrytIQ |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 | ChemrytIQ |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 | ChemrytIQ |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 | ChemrytIQ |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 | ChemrytIQ |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 | ChemrytIQ |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 | ChemrytIQ |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 | ChemrytIQ |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 | ChemrytIQ |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 | ChemrytIQ |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 | ChemrytIQ |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 | ChemrytIQ |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 | ChemrytIQ |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 | ChemrytIQ |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 | ChemrytIQ |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 | ChemrytIQ |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 | ChemrytIQ |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 | ChemrytIQ |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 | ChemrytIQ |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 | ChemrytIQ |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 | ChemrytIQ |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 | ChemrytIQ |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 | ChemrytIQ |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 | ChemrytIQ |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 | ChemrytIQ |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 | ChemrytIQ |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 | ChemrytIQ |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 | ChemrytIQ |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 | ChemrytIQ |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 | ChemrytIQ |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 | ChemrytIQ |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 | ChemrytIQ |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 | ChemrytIQ |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 | ChemrytIQ |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 | ChemrytIQ |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 | ChemrytIQ |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 | ChemrytIQ |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 | ChemrytIQ |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 | ChemrytIQ |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 | ChemrytIQ |