Chemical : (2E)-4-Chlorobut-2-en-1-yl (2,4-dichlorophenoxy)acetate
Casrn : 17106-89-7 |
MolName : (2E)-4-Chlorobut-2-en-1-yl (2,4-dichlorophenoxy)acetate |
MolecularFormula : C12H11O3Cl3 |
Smiles : O=C(COc(ccc(Cl)c1)c1Cl)OC/C=C/CCl |
InChI : InChI=1S/C12H11Cl3O3/c13-5-1-2-6-17-12(16)8-18-11-4-3-9(14)7-10(11)15/h1-4,7H,5-6,8H2 |
InChIK : NEVMZYLKPFGDJB-UHFFFAOYSA-N |
CanonicalSyTyLFy : 4971a2d4e00ab916 |
TotalMolweight : 309.575 |
Molweight : 309.575 |
MonoisotopicMass : 307.977376 |
CLogP : 3.6517 |
CLogS : -4.022 |
H Acceptors : 3 |
TotalSurfaceArea : 225.05 |
Relative PSA : 0.14681 |
PolarSurfaceArea : 35.53 |
Druglikeness : -0.88735 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : allyl/benzyl chloride |
Shape Index : 0.77778 |
Molecula Flexibility : 0.40531 |
Molecular Complexity : 0.62054 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 7 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |