Chemical : Mecoprop-P-potassium
Casrn : 66423-05-0 |
MolName : Mecoprop-P-potassium |
MolecularFormula : K.C10H10O3Cl |
Smiles : C[C@H](C([O-])=O)Oc(cc1)c(C)cc1Cl.[K+] |
InChI : InChI=1S/C10H11ClO3.K/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13;/h3-5,7H,1-2H3,(H,12,13);/q;+1/p-1/t7-;/m1./s1 |
InChIK : OFCQYQOZASISIU-OGFXRTJISA-M |
CanonicalSyTyLFy : a95e9681cf0ad968 |
TotalMolweight : 252.737 |
Molweight : 213.639 |
MonoisotopicMass : 213.031847 |
CLogP : -0.0472 |
CLogS : -2.867 |
H Acceptors : 3 |
TotalSurfaceArea : 160.98 |
Relative PSA : 0.23183 |
PolarSurfaceArea : 49.36 |
Druglikeness : 0.032338 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : low |
Nasty Functions : |
Shape Index : 0.64286 |
Molecula Flexibility : 0.2614 |
Molecular Complexity : 0.61095 |
Fragments : 2 |
Non HAtoms : 14 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |