Chemical : (2,4-Dichlorophenoxy)methyl 3-chloro-2-methylpropanoate
Casrn : 67601-13-2 |
MolName : (2,4-Dichlorophenoxy)methyl 3-chloro-2-methylpropanoate |
MolecularFormula : C11H11O3Cl3 |
Smiles : CC(CCl)C(OCOc(ccc(Cl)c1)c1Cl)=O |
InChI : InChI=1S/C11H11Cl3O3/c1-7(5-12)11(15)17-6-16-10-3-2-8(13)4-9(10)14/h2-4,7H,5-6H2,1H3/t7-/m0/s1 |
InChIK : IZHOWSMMHSEZKF-ZETCQYMHSA-N |
CanonicalSyTyLFy : 868b4aeac50f0d6a |
TotalMolweight : 297.564 |
Molweight : 297.564 |
MonoisotopicMass : 295.977376 |
CLogP : 3.6872 |
CLogS : -4.669 |
H Acceptors : 3 |
TotalSurfaceArea : 209.55 |
Relative PSA : 0.15767 |
PolarSurfaceArea : 35.53 |
Druglikeness : -0.016011 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : low |
Nasty Functions : |
Shape Index : 0.70588 |
Molecula Flexibility : 0.52178 |
Molecular Complexity : 0.60895 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 1 |
Rotatable Bond : 6 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |