Chemical : (2,4,5-Trichlorophenoxy)acetic acid--1-aminopropan-2-ol (1/1)
Casrn : 1319-72-8 |
MolName : (2,4,5-Trichlorophenoxy)acetic acid--1-aminopropan-2-ol (1/1) |
MolecularFormula : C8H5O3Cl3.C3H9NO |
Smiles : CC(CN)O.OC(COc(c(Cl)c1)cc(Cl)c1Cl)=O |
InChI : InChI=1S/C8H5Cl3O3.C3H9NO/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13;1-3(5)2-4/h1-2H,3H2,(H,12,13);3,5H,2,4H2,1H3/t;3-/m.0/s1 |
InChIK : WLTODFLUDPNNBX-HVDRVSQOSA-N |
CanonicalSyTyLFy : da0acada8f10f29 |
TotalMolweight : 330.594 |
Molweight : 255.484 |
MonoisotopicMass : 253.930426 |
CLogP : 2.5376 |
CLogS : -3.617 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 167.38 |
Relative PSA : 0.21592 |
PolarSurfaceArea : 46.53 |
Druglikeness : -1.03 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : polyhalo aromatic ring |
Shape Index : 0.64286 |
Molecula Flexibility : 0.25074 |
Molecular Complexity : 0.64123 |
Fragments : 2 |
Non HAtoms : 14 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |