Chemical : (10-acetyloxy-3-ethylanthracen-9-yl) acetate
Casrn : 70419-43-1 |
MolName : (10-acetyloxy-3-ethylanthracen-9-yl) acetate |
MolecularFormula : C20H18O4 |
Smiles : CCc(cc12)ccc2c(OC(C)=O)c(cccc2)c2c1OC(C)=O |
InChI : InChI=1S/C20H18O4/c1-4-14-9-10-17-18(11-14)20(24-13(3)22)16-8-6-5-7-15(16)19(17)23-12(2)21/h5-11H,4H2,1-3H3 |
InChIK : OKZBFYJWIQGHFQ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 3f8c3523ee25ad9e |
TotalMolweight : 322.359 |
Molweight : 322.359 |
MonoisotopicMass : 322.12051 |
CLogP : 4.7813 |
CLogS : -5.931 |
H Acceptors : 4 |
TotalSurfaceArea : 248.5 |
Relative PSA : 0.18543 |
PolarSurfaceArea : 52.6 |
Druglikeness : -2.1488 |
Mutagenic : low |
Tumorigenic : low |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.41667 |
Molecula Flexibility : 0.26828 |
Molecular Complexity : 0.85945 |
Fragments : 1 |
Non HAtoms : 24 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 14 |
Sp3Atoms : 6 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |