Chemical : (1S)-4-Bromo-1-[(1S)-4-bromo-2-(bromomethyl)-1-methoxybutoxy]-2-(bromomethyl)-1-methoxybutane
Casrn : 209806-87-1 |
MolName : (1S)-4-Bromo-1-[(1S)-4-bromo-2-(bromomethyl)-1-methoxybutoxy]-2-(bromomethyl)-1-methoxybutane |
MolecularFormula : C12H22O3Br4 |
Smiles : CO[C@H](C(CCBr)CBr)O[C@@H](C(CCBr)CBr)OC |
InChI : InChI=1S/C12H22Br4O3/c1-17-11(9(7-15)3-5-13)19-12(18-2)10(8-16)4-6-14/h9-12H,3-8H2,1-2H3/t9?,10?,11-,12-/m0/s1 |
InChIK : DGUZQAQNKIBGTN-QQFIATSDSA-N |
CanonicalSyTyLFy : 1cf13b88437a4b48 |
TotalMolweight : 533.92 |
Molweight : 533.92 |
MonoisotopicMass : 529.830239 |
CLogP : 4.0205 |
CLogS : -4.361 |
H Acceptors : 3 |
TotalSurfaceArea : 275.1 |
Relative PSA : 0.10905 |
PolarSurfaceArea : 27.69 |
Druglikeness : -12.695 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : prim. alkyl-bromide/iodide |
Shape Index : 0.57895 |
Molecula Flexibility : 0.61681 |
Molecular Complexity : 0.65205 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 4 |
Rotatable Bond : 12 |
Sp3Atoms : 15 |
Symmetricatoms : 9 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
2 Click to Load Molecule - (1S)-4-Bromo-1-[(1S)-4-bromo-2-(bromomethyl)-1-methoxybutoxy]-2-(bromomethyl)-1-methoxybutane
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