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Vomitoxin
CAS: 51481-10-8 | C15H20O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51481-10-8
Molecular Formula:
C15H20O6
Molecular Mass:
296.32 g/mol
Names and Synonyms:
Vomitoxin
Trichothec-9-en-8-one, 12,13-epoxy-3,7,15-trihydroxy-, (3α,7α)-
Spiro[2,5-methano-1-benzoxepin-10,2′-oxirane], trichothec-9-en-8-one deriv.
(3α,7α)-12,13-Epoxy-3,7,15-trihydroxytrichothec-9-en-8-one
Vomitoxin
Dehydronivalenol
Deoxynivalenol
4-Deoxynivalenol
4-Desoxynivalenol
DON
NSC 269144
Identifiers:
SMILES:
CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@](C)([C@@]2(CO)[C@H](O)C1=O)[C@]31CO1
InChI:
InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/s1
Key Properties
Melting Point
151-153 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.32 g/mol | CAS Common Chemistry |
| 296.3190000000001 g/mol | RDKit | |
| 296.12598836 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Vomitoxin | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=CC2OC3C(O)CC(C)(C43OC4)C2(CO)C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LINOMUASTDIRTM-QGRHZQQGSA-N | CAS Common Chemistry |
| Melting Point | 151-153 °C | CAS Common Chemistry |
| Name | Deoxynivalenol | CAS Common Chemistry |
| Vomitoxin | CAS Common Chemistry | |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 99.52000000000001 Ų | RDKit |
| LogP | -0.8377000000000003 | RDKit |
| Molar Refractivity | 70.36440000000003 | RDKit |
