Chemical : (2,4,5-Trichlorophenoxy)acetic acid with N-[(9Z)-9-octadecen-1-yl]-1,3-propanediamine (1:1)
Casrn : 53404-87-8 |
MolName : (2,4,5-Trichlorophenoxy)acetic acid with N-[(9Z)-9-octadecen-1-yl]-1,3-propanediamine (1:1) |
MolecularFormula : C8H5O3Cl3.C21H44N2 |
Smiles : CCCCCCCC/C=C\CCCCCCCCNCCCN.OC(COc(c(Cl)c1)cc(Cl)c1Cl)=O |
InChI : InChI=1S/C21H44N2.C8H5Cl3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22;9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h9-10,23H,2-8,11-22H2,1H3;1-2H,3H2,(H,12,13) |
InChIK : DXADFHMPMWUJBF-UHFFFAOYSA-N |
CanonicalSyTyLFy : 9ef9745355302828 |
TotalMolweight : 580.078 |
Molweight : 324.594 |
MonoisotopicMass : 324.350448 |
CLogP : 6.5586 |
CLogS : -4.7 |
H Acceptors : 2 |
H Donors : 2 |
TotalSurfaceArea : 319.92 |
Relative PSA : 0.083552 |
PolarSurfaceArea : 38.05 |
Druglikeness : -26.1 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 1 |
Molecula Flexibility : 0.6067 |
Molecular Complexity : 0.39608 |
Fragments : 2 |
Non HAtoms : 23 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 19 |
Sp3Atoms : 21 |
Amines : 2 |
AlkylAmines : 2 |
BasicNitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
2 Click to Load Molecule - (2,4,5-Trichlorophenoxy)acetic acid with N-[(9Z)-9-octadecen-1-yl]-1,3-propanediamine (1:1)
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