Chemical : (1-bromo-5-ethoxycarbonyloxy-5,6,6a,7,8,12b-hexahydrobenzo[c]phenanthren-8-yl) ethyl carbonate
Casrn : 7495-57-0 |
MolName : (1-bromo-5-ethoxycarbonyloxy-5,6,6a,7,8,12b-hexahydrobenzo[c]phenanthren-8-yl) ethyl carbonate |
MolecularFormula : C24H25O6Br |
Smiles : CCOC(OC(CC(CC(c1ccc2)OC(OCC)=O)C3c1c2Br)c1c3cccc1)=O |
InChI : InChI=1S/C24H25BrO6/c1-3-28-23(26)30-19-12-14-13-20(31-24(27)29-4-2)17-10-7-11-18(25)22(17)21(14)16-9-6-5-8-15(16)19/h5-11,14,19-21H,3-4,12-13H2,1-2H3 |
InChIK : XGZIXEADWJOTIM-UHFFFAOYSA-N |
CanonicalSyTyLFy : 246761ef6aa36f84 |
TotalMolweight : 489.36 |
Molweight : 489.36 |
MonoisotopicMass : 488.083451 |
CLogP : 5.5807 |
CLogS : -6.124 |
H Acceptors : 6 |
TotalSurfaceArea : 329.71 |
Relative PSA : 0.20042 |
PolarSurfaceArea : 71.06 |
Druglikeness : -5.0295 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.48387 |
Molecula Flexibility : 0.31174 |
Molecular Complexity : 0.96627 |
Fragments : 1 |
Non HAtoms : 31 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 4 |
Rotatable Bond : 8 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 14 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
2 Click to Load Molecule - (1-bromo-5-ethoxycarbonyloxy-5,6,6a,7,8,12b-hexahydrobenzo[c]phenanthren-8-yl) ethyl carbonate
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