Chemical : (1aR,7aS)-3,4,5,6,9,9-Hexachloro-1a,2,2a,3,6,6a,7,7a-octahydro-2,7:3,6-dimethanonaphtho[2,3-b]oxiren-8-one
Casrn : 52745-99-0 |
MolName : (1aR,7aS)-3,4,5,6,9,9-Hexachloro-1a,2,2a,3,6,6a,7,7a-octahydro-2,7:3,6-dimethanonaphtho[2,3-b]oxiren-8-one |
MolecularFormula : C12H6O2Cl6 |
Smiles : O=C(C([C@@H]1O[C@H]11)C2C(C3(Cl)Cl)(C(Cl)=C4Cl)Cl)C1C2C34Cl |
InChI : InChI=1S/C12H6Cl6O2/c13-8-9(14)11(16)4-2-5(19)1(6-7(2)20-6)3(4)10(8,15)12(11,17)18/h1-4,6-7H/t1?,2?,3?,4?,6-,7-,10?,11?/m0/s1 |
InChIK : PRGKTAHLUABTPM-LGLOIBENSA-N |
CanonicalSyTyLFy : 971a3af814f3f3ad |
TotalMolweight : 394.896 |
Molweight : 394.896 |
MonoisotopicMass : 391.849892 |
CLogP : 3.4893 |
CLogS : -5.435 |
H Acceptors : 2 |
TotalSurfaceArea : 203.07 |
Relative PSA : 0.15113 |
PolarSurfaceArea : 29.6 |
Druglikeness : 0.36165 |
Mutagenic : high |
Tumorigenic : low |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : allyl/benzyl chloride; oxiran/az |
Shape Index : 0.35 |
Molecular Complexity : 1.0564 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 8 |
Rings Closures : 5 |
Small Rings : 9 |
Sp3Atoms : 10 |
Symmetricatoms : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
2 Click to Load Molecule - (1aR,7aS)-3,4,5,6,9,9-Hexachloro-1a,2,2a,3,6,6a,7,7a-octahydro-2,7:3,6-dimethanonaphtho[2,3-b]oxiren-8-one
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