Chemical : (2,4,5-Trichlorophenoxy)acetic acid with (9Z,12Z)-N,N-dimethyl-9,12-octadecadien-1-amine (1:1)
Casrn : 53404-88-9 |
MolName : (2,4,5-Trichlorophenoxy)acetic acid with (9Z,12Z)-N,N-dimethyl-9,12-octadecadien-1-amine (1:1) |
MolecularFormula : C8H5O3Cl3.C20H39N |
Smiles : CCCCC/C=C\C/C=C\CCCCCCCCN(C)C.OC(COc(c(Cl)c1)cc(Cl)c1Cl)=O |
InChI : InChI=1S/C20H39N.C8H5Cl3O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3;9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h8-9,11-12H,4-7,10,13-20H2,1-3H3;1-2H,3H2,(H,12,13) |
InChIK : OVSJOZBHLQMYHF-UHFFFAOYSA-N |
CanonicalSyTyLFy : 343653c2c3b8e066 |
TotalMolweight : 549.02 |
Molweight : 293.537 |
MonoisotopicMass : 293.308249 |
CLogP : 7.0367 |
CLogS : -3.971 |
H Acceptors : 1 |
TotalSurfaceArea : 292.46 |
Relative PSA : 0.012138 |
PolarSurfaceArea : 3.24 |
Druglikeness : -17.738 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.95238 |
Molecula Flexibility : 0.6679 |
Molecular Complexity : 0.37701 |
Fragments : 2 |
Non HAtoms : 21 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
Rotatable Bond : 15 |
Sp3Atoms : 17 |
Symmetricatoms : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
2 Click to Load Molecule - (2,4,5-Trichlorophenoxy)acetic acid with (9Z,12Z)-N,N-dimethyl-9,12-octadecadien-1-amine (1:1)
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