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 |
|---|---|---|---|---|---|---|
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |