Chemical : (2,4-Dichlorophenoxy)acetic acid - (9Z,12Z)-9,12-octadecadien-1-amine (1:1)
Casrn : 53404-38-9 |
MolName : (2,4-Dichlorophenoxy)acetic acid - (9Z,12Z)-9,12-octadecadien-1-amine (1:1) |
MolecularFormula : C8H6O3Cl2.C18H35N |
Smiles : CCCCC/C=C\C/C=C\CCCCCCCCN.OC(COc(ccc(Cl)c1)c1Cl)=O |
InChI : InChI=1S/C18H35N.C8H6Cl2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;9-5-1-2-7(6(10)3-5)13-4-8(11)12/h6-7,9-10H,2-5,8,11-19H2,1H3;1-3H,4H2,(H,11,12) |
InChIK : WBNXMKUVSUASSY-UHFFFAOYSA-N |
CanonicalSyTyLFy : 2cb40296da44162c |
TotalMolweight : 486.522 |
Molweight : 265.483 |
MonoisotopicMass : 265.276949 |
CLogP : 6.4187 |
CLogS : -4.417 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 266.16 |
Relative PSA : 0.057372 |
PolarSurfaceArea : 26.02 |
Druglikeness : -24.755 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 1 |
Molecula Flexibility : 0.67543 |
Molecular Complexity : 0.35499 |
Fragments : 2 |
Non HAtoms : 19 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
Rotatable Bond : 14 |
Sp3Atoms : 15 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
2 Click to Load Molecule - (2,4-Dichlorophenoxy)acetic acid - (9Z,12Z)-9,12-octadecadien-1-amine (1:1)
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