Chemical : (2R,3S)-2,3-Bis(4-chlorophenyl)-1,4-dioxane
Casrn : 52809-69-5 |
MolName : (2R,3S)-2,3-Bis(4-chlorophenyl)-1,4-dioxane |
MolecularFormula : C16H14O2Cl2 |
Smiles : Clc1ccc([C@@H]2OCCO[C@@H]2c(cc2)ccc2Cl)cc1 |
InChI : InChI=1S/C16H14Cl2O2/c17-13-5-1-11(2-6-13)15-16(20-10-9-19-15)12-3-7-14(18)8-4-12/h1-8,15-16H,9-10H2/t15-,16+ |
InChIK : ROPBIZIYEZEHIP-IYBDPMFKSA-N |
CanonicalSyTyLFy : 1e29f7d71057e69b |
TotalMolweight : 309.191 |
Molweight : 309.191 |
MonoisotopicMass : 308.037084 |
CLogP : 3.9684 |
CLogS : -4.032 |
H Acceptors : 2 |
TotalSurfaceArea : 222.88 |
Relative PSA : 0.089734 |
PolarSurfaceArea : 18.46 |
Druglikeness : -7.8076 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.6 |
Molecula Flexibility : 0.41095 |
Molecular Complexity : 0.7679 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 2 |
Rotatable Bond : 2 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 6 |
Symmetricatoms : 4 |
StereoCon : meso |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |