Chemical : (2,3,4,6-Tetramethoxy-9-oxo-9H-xanthen-1-yl)methyl acetate
Casrn : 62495-48-1 |
MolName : (2,3,4,6-Tetramethoxy-9-oxo-9H-xanthen-1-yl)methyl acetate |
MolecularFormula : C20H20O8 |
Smiles : CC(OCc(c1c(c(OC)c2OC)Oc(cc(cc3)OC)c3C1=O)c2OC)=O |
InChI : InChI=1S/C20H20O8/c1-10(21)27-9-13-15-16(22)12-7-6-11(23-2)8-14(12)28-18(15)20(26-5)19(25-4)17(13)24-3/h6-8H,9H2,1-5H3 |
InChIK : DWXZTKVJPUPKPF-UHFFFAOYSA-N |
CanonicalSyTyLFy : 213e716e5a31e7cc |
TotalMolweight : 388.371 |
Molweight : 388.371 |
MonoisotopicMass : 388.11582 |
CLogP : 2.9739 |
CLogS : -5.293 |
H Acceptors : 8 |
TotalSurfaceArea : 290.08 |
Relative PSA : 0.29675 |
PolarSurfaceArea : 89.52 |
Druglikeness : -0.84982 |
Mutagenic : high |
Tumorigenic : low |
Reproductive Effective : high |
Irritant : low |
Nasty Functions : |
Shape Index : 0.46429 |
Molecula Flexibility : 0.30711 |
Molecular Complexity : 0.94667 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 7 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 12 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |