Chemical : (1,3-Phenylene)di(propane-2,2-diyl) bis(2,2-dimethyloctaneperoxoate)
Casrn : 117663-11-3 |
MolName : (1,3-Phenylene)di(propane-2,2-diyl) bis(2,2-dimethyloctaneperoxoate) |
MolecularFormula : C32H54O6 |
Smiles : CCCCCCC(C)(C)C(OOC(C)(C)c1cccc(C(C)(C)OOC(C(C)(C)CCCCCC)=O)c1)=O |
InChI : InChI=1S/C32H54O6/c1-11-13-15-17-22-29(3,4)27(33)35-37-31(7,8)25-20-19-21-26(24-25)32(9,10)38-36-28(34)30(5,6)23-18-16-14-12-2/h19-21,24H,11-18,22-23H2,1-10H3 |
InChIK : VFTPMHBMAXIHOM-UHFFFAOYSA-N |
CanonicalSyTyLFy : d7c2ebffcf3354f4 |
TotalMolweight : 534.775 |
Molweight : 534.775 |
MonoisotopicMass : 534.39204 |
CLogP : 10.157 |
CLogS : -7.49 |
H Acceptors : 6 |
TotalSurfaceArea : 450.6 |
Relative PSA : 0.14665 |
PolarSurfaceArea : 71.06 |
Druglikeness : -22.65 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : peroxo |
Shape Index : 0.65789 |
Molecula Flexibility : 0.80742 |
Molecular Complexity : 0.77436 |
Fragments : 1 |
Non HAtoms : 38 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 20 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 28 |
Symmetricatoms : 20 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
2 Click to Load Molecule - (1,3-Phenylene)di(propane-2,2-diyl) bis(2,2-dimethyloctaneperoxoate)
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