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Deoxynivalenol 3-glucuronide | C21H28O12 - Chemryt

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
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825
1000339-32-1nonenonenoneC11H14NF179.2370.6275
100-12-9nonenonenoneC8H9NO2151.164-7.7443
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
100009-92-5nonenonenoneC20H23NO4341.4064.6216
10000-42-7highhighlowC20H18N4O3362.388-5.7793
1000058-38-7nonenonenoneC11H12N2O2204.228-4.6529
1000339-31-0nonenonehighC12H16NCl209.7190.65299
10-00-4nonenonenoneC28H34O8498.57-4.8409
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
100-74-3highnonehighC6H13NO115.1753.7593
10000-20-1nonelowhighC12H32N2Si2260.572-64.51
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333
100020-83-5nonenonelowC7H11O3B153.972-20.814
1000-91-5nonenonehighC5H14OSi118.251-35.679
1000-67-5nonenonehighC4H9O4S.Na153.177-10.412
100009-99-2lowhighnoneC21H25NO4355.4332.9337
1000284-35-4nonenonehighC16H24O4280.363-11.936
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
1000-69-7highnonelowC7H18SSn252.996-9.6969
100-41-4highhighhighC8H10106.167-2.68
1000339-23-0nonenonenoneC6H5N2O2Br217.022-3.3311
100010-00-2nonenonenoneC20H23NO5357.405-3.7157
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
100011-01-6nonenonenoneC9H18O2158.24-2.3462
1000018-58-5nonenonenoneC6H4NBr2Cl285.366-3.6
1000018-22-3nonenonenoneC16H22N3O4Br400.272-33.051
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
10002-97-8nonenonenoneC18H30O2278.4340.24997
100020-95-9highnonelowC12H17OCl212.719-11.962
100-86-7nonenonenoneC10H14O150.22-2.4187
10001-43-1nonenonenoneC15H18N6O2314.3484.1828
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
100-09-4nonenonenoneC8H8O3152.149-1.597
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
1000160-96-2nonenonenoneC24H28N2O3.C2H4O2392.4971.9926
1000-82-4lowhighhighC2H6N2O290.08160.41759
100-52-7highhighhighC7H6O106.124-4.225
100-39-0highhighnoneC7H7Br171.037-7.8241
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
100-21-0highnonehighC8H6O4166.132-1.8442
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411
100012-49-5nonenonenoneC10H2O4Br4505.738-8.4981
100-05-0nonenonenoneCl.C6H4N3O2150.117-9.1371
100-69-6nonenonenoneC7H7N105.14-4.4598
1000-63-1nonenonehighC8H18O130.23-19.78
100-73-2highnonenoneC6H8O2112.128-6.3422
100003-81-4highhighnoneC8H7N2OClS214.6761.4208
100-29-8nonenonenoneC8H9NO3167.163-8.928
100-76-5nonenonehighC7H13N111.1873.5517
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
100-51-6highhighhighC7H8O108.14-2.2456
100007-67-8highnonelowC5H7OClF2156.559-12.702
100002-29-7nonenonenoneC12H18N2O3238.2862.8956
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176