Chemical : (2,4,5-Trichlorophenoxy)acetic acid with (9Z)-N,N-dimethyl-9-octadecen-1-amine (1:1)
Casrn : 53404-89-0 |
MolName : (2,4,5-Trichlorophenoxy)acetic acid with (9Z)-N,N-dimethyl-9-octadecen-1-amine (1:1) |
MolecularFormula : C8H5O3Cl3.C20H41N |
Smiles : CCCCCCCC/C=C\CCCCCCCCN(C)C.OC(COc(c(Cl)c1)cc(Cl)c1Cl)=O |
InChI : InChI=1S/C20H41N.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/h11-12H,4-10,13-20H2,1-3H3;1-2H,3H2,(H,12,13) |
InChIK : WHJZYOWIZRXWGC-UHFFFAOYSA-N |
CanonicalSyTyLFy : 6e13cb0be779def0 |
TotalMolweight : 551.036 |
Molweight : 295.553 |
MonoisotopicMass : 295.323899 |
CLogP : 7.2889 |
CLogS : -4.199 |
H Acceptors : 1 |
TotalSurfaceArea : 293.48 |
Relative PSA : 0.012096 |
PolarSurfaceArea : 3.24 |
Druglikeness : -21.148 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.95238 |
Molecula Flexibility : 0.6136 |
Molecular Complexity : 0.37701 |
Fragments : 2 |
Non HAtoms : 21 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
Rotatable Bond : 16 |
Sp3Atoms : 19 |
Symmetricatoms : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
2 Click to Load Molecule - (2,4,5-Trichlorophenoxy)acetic acid with (9Z)-N,N-dimethyl-9-octadecen-1-amine (1:1)
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