Chemical : (2R)-2-(2,4,6-Trichlorophenoxy)propanoic acid
Casrn : 53548-20-2 |
MolName : (2R)-2-(2,4,6-Trichlorophenoxy)propanoic acid |
MolecularFormula : C9H7O3Cl3 |
Smiles : C[C@H](C(O)=O)Oc(c(Cl)cc(Cl)c1)c1Cl |
InChI : InChI=1S/C9H7Cl3O3/c1-4(9(13)14)15-8-6(11)2-5(10)3-7(8)12/h2-4H,1H3,(H,13,14)/t4-/m1/s1 |
InChIK : HNDLJIIQWDVRRI-SCSAIBSYSA-N |
CanonicalSyTyLFy : 576c549ce3f4c497 |
TotalMolweight : 269.511 |
Molweight : 269.511 |
MonoisotopicMass : 267.946076 |
CLogP : 2.8969 |
CLogS : -3.995 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 178.38 |
Relative PSA : 0.2026 |
PolarSurfaceArea : 46.53 |
Druglikeness : -0.9615 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : polyhalo aromatic ring |
Shape Index : 0.6 |
Molecula Flexibility : 0.49542 |
Molecular Complexity : 0.66621 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
Symmetricatoms : 3 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |