Deoxynivalenol 3-glucuronide

Formula:C21H28O12 CAS:1000000-13-4

PropertyValue
Casrn1000000-13-4
MolNameDeoxynivalenol 3-glucuronide
MolecularFormulaC21H28O12
SmilesCC(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
InChIInChI=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
InChIKGRFAWUZMBBQEMX-BNJRNBKISA-N
CanonicalSyTyLFy1c9b95ba4154255f
TotalMolweight472.441
Molweight472.441
MonoisotopicMass472.15808
CLogP-3.3591
CLogS-1.012
H Acceptors12
H Donors6
TotalSurfaceArea301.49
Relative PSA0.50526
PolarSurfaceArea195.74
Druglikeness-0.17986
Mutagenichigh
Tumorigenichigh
Reproductive Effectivehigh
Irritanthigh
Nasty Functionsoxiran/aziridine
Shape Index0.39394
Molecula Flexibility0.23964
Molecular Complexity1.0597
Fragments1
Non HAtoms33
NonCHAtoms12
Electronegative Atoms12
StereoCenters12
Rotatable Bond4
Rings Closures5
Small Rings6
Sp3Atoms27
AcidicOxygens1
StereoConunknown chirality
CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100-11-8lowhighnoneC7H6NO2Br216.034-13.162
100012-67-7highhighhighC12H12O5236.222-19.846
100-52-7highhighhighC7H6O106.124-4.225
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
100020-34-6nonenonenoneC13H18S2238.418-0.23079
1000-87-9nonenonenoneC7H1296.1723-2.6557
100008-89-7nonenonenoneC11H10N4O3246.225-1.8465
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
100-68-5nonenonenoneC7H8S124.207-1.735
100-95-8nonenonenoneCl.C23H41N2O361.592-17.647
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
100-76-5nonenonehighC7H13N111.1873.5517
100021-84-9highhighhighH3O4P.C18H36O2.C2H8N2284.482-25.216
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
1000-36-8nonenonenoneC11H25O3P236.29-27.011
1000339-33-2nonenonenoneC10H11NClF199.6550.76
100-44-7highhighnoneC7H7Cl126.586-2.365
100-38-9nonenonehighC6H15NS133.2580.17671
100-91-4nonenonehighC17H25NO3291.393.3475
100-23-2nonehighnoneC8H10N2O2166.179-5.0759
100-83-4highnonelowC7H6O2122.123-4.1407
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
100-09-4nonenonenoneC8H8O3152.149-1.597
100-25-4nonenonenoneC6H4N2O4168.108-7.74
100007-54-3nonenonenoneC28H30O13574.533-1.9839
100-94-7nonenonenoneCl.C16H20N226.342-1.9788
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756
100007-87-2nonenonenoneC16H9N2OBr325.1640.88714
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
100007-40-7nonenonenoneC31H42N4O7582.695-0.42167
100010-21-7nonenonenoneC14H21NO219.327-4.2999
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
100-86-7nonenonenoneC10H14O150.22-2.4187
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133
100033-28-1lownonehighC6H9N7179.186-2.3035
1000269-66-8nonenonenoneC12H20N4220.3190.5423
100020-83-5nonenonelowC7H11O3B153.972-20.814
100004-92-0nonenonenoneC16H11NO2249.268-1.5746
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326
100-93-6highhighhighC19H18N2O2S338.43-12.848
100007-55-4nonenonenoneC35H39O19763.676-1.2907
100009-92-5nonenonenoneC20H23NO4341.4064.6216
1000018-22-3nonenonenoneC16H22N3O4Br400.272-33.051
100-02-7nonenonenoneC6H5NO3139.11-7.5665
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333
100-69-6nonenonenoneC7H7N105.14-4.4598
100021-79-2nonehighhighC16H32O2.C2H8N2256.428-25.216
10000-20-1nonelowhighC12H32N2Si2260.572-64.51
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
100013-07-8nonenonenoneC18H32B.Li259.263-11.013
100-87-8nonenonenoneC7H8O3S172.204-10.732
10003-73-3nonenonenoneHCl.C7H10N2122.17-2.0712
1000018-52-9nonenonenoneC11H12N2O2S2268.361.3179
100004-80-6nonenonenoneC13H11NO3229.234-1.3547
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282