Chemical : Deoxynivalenol 3-glucuronide
Casrn : 1000000-13-4 |
MolName : Deoxynivalenol 3-glucuronide |
MolecularFormula : C21H28O12 |
Smiles : CC(C[C@H]([C@H]1O[C@@H]2C=C(C)C3=O)O[C@@H]([C@@H]([C@H]([C@@H]4O)O)O)O[C@@H]4C(O)=O)(C11OC1)[C@@]2(CO)[C@@H]3O |
InChI : InChI=1S/C21H28O12/c1-7-3-9-20(5-22,15(27)10(7)23)19(2)4-8(16(32-9)21(19)6-30-21)31-18-13(26)11(24)12(25)14(33-18)17(28)29/h3,8-9,11-16,18,22,24-27H,4-6H2,1-2H3,(H,28,29)/t8-,9-,11+,12+,13+,14-,15+,16+,18+,19?,20+,21?/m0/s1 |
InChIK : GRFAWUZMBBQEMX-BNJRNBKISA-N |
CanonicalSyTyLFy : 1c9b95ba4154255f |
TotalMolweight : 472.441 |
Molweight : 472.441 |
MonoisotopicMass : 472.15808 |
CLogP : -3.3591 |
CLogS : -1.012 |
H Acceptors : 12 |
H Donors : 6 |
TotalSurfaceArea : 301.49 |
Relative PSA : 0.50526 |
PolarSurfaceArea : 195.74 |
Druglikeness : -0.17986 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : oxiran/aziridine |
Shape Index : 0.39394 |
Molecula Flexibility : 0.23964 |
Molecular Complexity : 1.0597 |
Fragments : 1 |
Non HAtoms : 33 |
NonCHAtoms : 12 |
Electronegative Atoms : 12 |
StereoCenters : 12 |
Rotatable Bond : 4 |
Rings Closures : 5 |
Small Rings : 6 |
Sp3Atoms : 27 |
AcidicOxygens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |