Chemical : (2,4,6-Trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tris(2,1-ethanediyl) tris(9-octadecenoate)
Casrn : 97158-30-0 |
MolName : (2,4,6-Trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tris(2,1-ethanediyl) tris(9-octadecenoate) |
MolecularFormula : C63H111N3O9 |
Smiles : CCCCCCCCC=CCCCCCCCC(OCCN(C(N(CCOC(CCCCCCCC=CCCCCCCCC)=O)C(N1CCOC(CCCCCCCC=CCCCCCCCC)=O)=O)=O)C1=O)=O |
InChI : InChI=1S/C63H111N3O9/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-58(67)73-55-52-64-61(70)65(53-56-74-59(68)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)63(72)66(62(64)71)54-57-75-60(69)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30H,4-24,3 |
InChIK : HUAKVMICKAXDIC-UHFFFAOYSA-N |
CanonicalSyTyLFy : 6bb840e1c2a86744 |
TotalMolweight : 1054.59 |
Molweight : 1054.59 |
MonoisotopicMass : 1053.83203 |
CLogP : 20.902 |
CLogS : -13.712 |
H Acceptors : 12 |
TotalSurfaceArea : 944.16 |
Relative PSA : 0.12592 |
PolarSurfaceArea : 139.83 |
Druglikeness : -27.147 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : low |
Nasty Functions : |
Shape Index : 0.6 |
Molecula Flexibility : 0.61893 |
Molecular Complexity : 0.80599 |
Fragments : 1 |
Non HAtoms : 75 |
NonCHAtoms : 12 |
Electronegative Atoms : 12 |
Rotatable Bond : 57 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 54 |
Symmetricatoms : 50 |
Amides : 3 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
2 Click to Load Molecule - (2,4,6-Trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tris(2,1-ethanediyl) tris(9-octadecenoate)
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