Chemical : (2,4-dichlorophenyl)methyl 2-iodobenzoate
Casrn : 436130-56-2 |
MolName : (2,4-dichlorophenyl)methyl 2-iodobenzoate |
MolecularFormula : C14H9O2Cl2I |
Smiles : O=C(c(cccc1)c1I)OCc(ccc(Cl)c1)c1Cl |
InChI : InChI=1S/C14H9Cl2IO2/c15-10-6-5-9(12(16)7-10)8-19-14(18)11-3-1-2-4-13(11)17/h1-7H,8H2 |
InChIK : TTYSYDILQFPOTF-UHFFFAOYSA-N |
CanonicalSyTyLFy : 2ebc780bfbaf4649 |
TotalMolweight : 407.029 |
Molweight : 407.029 |
MonoisotopicMass : 405.902432 |
CLogP : 4.6398 |
CLogS : -5.568 |
H Acceptors : 2 |
TotalSurfaceArea : 231.65 |
Relative PSA : 0.09946 |
PolarSurfaceArea : 26.3 |
Druglikeness : -0.68651 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : |
Shape Index : 0.63158 |
Molecula Flexibility : 0.42389 |
Molecular Complexity : 0.68511 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |