Chemical : (2R)-2-(2,3,4,6-Tetrachlorophenoxy)propanoic acid
Casrn : 60210-90-4 |
MolName : (2R)-2-(2,3,4,6-Tetrachlorophenoxy)propanoic acid |
MolecularFormula : C9H6O3Cl4 |
Smiles : C[C@H](C(O)=O)Oc(c(Cl)c(c(Cl)c1)Cl)c1Cl |
InChI : InChI=1S/C9H6Cl4O3/c1-3(9(14)15)16-8-5(11)2-4(10)6(12)7(8)13/h2-3H,1H3,(H,14,15)/t3-/m1/s1 |
InChIK : FWKHTRLMNMHTKB-GSVOUGTGSA-N |
CanonicalSyTyLFy : ba905715cd46d496 |
TotalMolweight : 303.956 |
Molweight : 303.956 |
MonoisotopicMass : 301.907103 |
CLogP : 3.5029 |
CLogS : -4.731 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 193.8 |
Relative PSA : 0.18648 |
PolarSurfaceArea : 46.53 |
Druglikeness : -0.9615 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : polyhalo aromatic ring |
Shape Index : 0.5625 |
Molecula Flexibility : 0.48142 |
Molecular Complexity : 0.7268 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |