Chemical : (2,2-dibromocyclopropyl) acetate
Casrn : 5398-66-3 |
MolName : (2,2-dibromocyclopropyl) acetate |
MolecularFormula : C5H6O2Br2 |
Smiles : CC(OC(C1)C1(Br)Br)=O |
InChI : InChI=1S/C5H6Br2O2/c1-3(8)9-4-2-5(4,6)7/h4H,2H2,1H3/t4-/m1/s1 |
InChIK : ZTZAVLYFUKRNTQ-SCSAIBSYSA-N |
CanonicalSyTyLFy : 3db18b8f5c18b57f |
TotalMolweight : 257.909 |
Molweight : 257.909 |
MonoisotopicMass : 255.873452 |
CLogP : 1.7696 |
CLogS : -2.515 |
H Acceptors : 2 |
TotalSurfaceArea : 113.94 |
Relative PSA : 0.20221 |
PolarSurfaceArea : 26.3 |
Druglikeness : -6.6711 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : sec./tert. alkyl-bromide/iodide |
Shape Index : 0.66667 |
Molecula Flexibility : 0.43869 |
Molecular Complexity : 0.77276 |
Fragments : 1 |
Non HAtoms : 9 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 5 |
Symmetricatoms : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |