Chemical : (2H-1,3-Benzodioxol-5-yl)(oxiran-2-yl)methanone
Casrn : 59901-89-2 |
MolName : (2H-1,3-Benzodioxol-5-yl)(oxiran-2-yl)methanone |
MolecularFormula : C10H8O4 |
Smiles : O=C(C1OC1)c(cc1)cc2c1OCO2 |
InChI : InChI=1S/C10H8O4/c11-10(9-4-12-9)6-1-2-7-8(3-6)14-5-13-7/h1-3,9H,4-5H2/t9-/m0/s1 |
InChIK : LUXHBZJUOYPKHY-VIFPVBQESA-N |
CanonicalSyTyLFy : 5cd9c54eb4bcaf1f |
TotalMolweight : 192.17 |
Molweight : 192.17 |
MonoisotopicMass : 192.04226 |
CLogP : 0.8517 |
CLogS : -2.856 |
H Acceptors : 4 |
TotalSurfaceArea : 141.68 |
Relative PSA : 0.35778 |
PolarSurfaceArea : 48.06 |
Druglikeness : -3.285 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : oxiran/aziridine |
Shape Index : 0.57143 |
Molecula Flexibility : 0.35468 |
Molecular Complexity : 0.70595 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |