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
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
100031-92-3nonenonehighC10H30OSi4278.691-53.619
1000-46-0nonenonenoneC7H18Ge174.83-4.6976
100-07-2highhighlowC8H7O2Cl170.595-10.49
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
100008-84-2nonenonenoneC22H14N2O2338.3653.1859
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
100-95-8nonenonenoneCl.C23H41N2O361.592-17.647
100005-44-5highnonelowC7H5O2ClS188.634-11.771
1000-87-9nonenonenoneC7H1296.1723-2.6557
100-22-1highhighnoneC10H16N2164.2510.40939
100-48-1nonenonenoneC6H4N2104.112-6.0498
100-99-2nonenonelowC12H27Al198.328-22.009
10000-20-1nonelowhighC12H32N2Si2260.572-64.51
100-50-5nonenonehighC7H10O110.155-9.6048
017257-81-7nonenonenoneC6H10O2114.1430.9106
100-55-0nonenonenoneC6H7NO109.128-1.9045
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
1000017-92-4nonenonenoneC6H4NBr2Cl285.366-3.6
10003-42-6nonenonenoneC11H11NO4221.211-4.7046
1000-78-8highlownoneC11H24N2184.326-10.254
100021-05-4nonenonenoneC21H28O2312.4510.95307
10000-42-7highhighlowC20H18N4O3362.388-5.7793
1000-69-7highnonelowC7H18SSn252.996-9.6969
1000160-96-2nonenonenoneC24H28N2O3.C2H4O2392.4971.9926
100-18-5nonenonenoneC12H18162.275-2.5088
1000339-36-5nonenonenoneC16H19NO3S305.397-3.4866
100-82-3nonenonenoneC7H8NF125.146-3.4112
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
100033-28-1lownonehighC6H9N7179.186-2.3035
1000018-71-2nonenonehighC14H19N3O4293.322-2.5213
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
1000018-39-2highhighlowC13H20N2O2S268.381.9315
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
10001-30-6nonenonenoneC17H14O4282.294-0.8408
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
1000-30-2nonenonehighC9H16O140.225-7.4662
1000269-67-9nonenonenoneC13H22N4234.3460.99367
1000-58-4highhighhighC4H8Cl4Si226.006-54.611
1000171-05-0nonenonenoneC27H37O3P440.562-24.592
100033-59-8nonenonenoneC8H16N2140.2290.9406
1000-23-3highhighlowC4H6O4Cl2Sn307.704-8.6766
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
100004-54-4nonehighnoneC4H8Te183.708-3.9699
10-00-4nonenonenoneC28H34O8498.57-4.8409
100-87-8nonenonenoneC7H8O3S172.204-10.732
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
100-34-5nonenonenoneCl.C6H5N2105.12-4.365
10002-37-6nonenonenoneC9H16N2O168.239-3.8085
1000018-50-7nonenonenoneC13H16N2O4264.28-7.3568
100-06-1nonenonenoneC9H10O2150.176-1.6836
10-18-2004nonenonenoneC6H8OS2160.261-3.1913
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
100-97-0highhighhighC6H12N4140.1891.5849
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
10000-51-8nonenonenoneC14H15NO3245.2770.10503
100-61-8highnonenoneC7H9N107.155-0.23765
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608