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 |
|---|---|---|---|---|---|---|
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |