Chemical : (2-Bromo-1-butoxyethyl)benzene
Casrn : 21269-98-7 |
MolName : (2-Bromo-1-butoxyethyl)benzene |
MolecularFormula : C12H17OBr |
Smiles : CCCCOC(CBr)c1ccccc1 |
InChI : InChI=1S/C12H17BrO/c1-2-3-9-14-12(10-13)11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3/t12-/m0/s1 |
InChIK : NNVKBBAQDRJHTJ-LBPRGKRZSA-N |
CanonicalSyTyLFy : 386b901429dcfa80 |
TotalMolweight : 257.17 |
Molweight : 257.17 |
MonoisotopicMass : 256.046276 |
CLogP : 3.4523 |
CLogS : -3.082 |
H Acceptors : 1 |
TotalSurfaceArea : 181.69 |
Relative PSA : 0.055039 |
PolarSurfaceArea : 9.23 |
Druglikeness : -13.78 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : prim. alkyl-bromide/iodide |
Shape Index : 0.71429 |
Molecula Flexibility : 0.58582 |
Molecular Complexity : 0.50377 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 6 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 7 |
Symmetricatoms : 2 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |