Chemical : (2,4,5-Trichlorophenoxy)acetic acid with- 1-dodecanamine (1:1)
Casrn : 53404-84-5 |
MolName : (2,4,5-Trichlorophenoxy)acetic acid with- 1-dodecanamine (1:1) |
MolecularFormula : C8H5O3Cl3.C12H27N |
Smiles : CCCCCCCCCCCCN.OC(COc(c(Cl)c1)cc(Cl)c1Cl)=O |
InChI : InChI=1S/C12H27N.C8H5Cl3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13;9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h2-13H2,1H3;1-2H,3H2,(H,12,13) |
InChIK : OIGSRMZMSCHCPF-UHFFFAOYSA-N |
CanonicalSyTyLFy : da0acada8f10f29 |
TotalMolweight : 440.837 |
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 |
|---|---|---|---|---|---|---|
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |