EcoDrugPlus


Molecule Category	Free-form
UNII	S7W3YU5F6G
EPA CompTox	DTXSID70972124
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Molecule Category

Free-form

UNII

EPA CompTox

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	UBGLGDONZRKCIG-VXDHQFPSSA-N
Smiles	CC(=O)OC[C@]12[C@H](O)C(=O)C(=C[C@H]1O[C@@H]3[C@@H](CC[C@@]2(C)[C@@]34CO4)OC(=O)C)C
InChI	InChI=1S/C20H26O8/c1-10-7-14-19(8-25-11(2)21,16(24)15(10)23)18(4)6-5-13(27-12(3)22)17(28-14)20(18)9-26-20/h7,13-14,16-17,24H,5-6,8-9H2,1-4H3/t13-,14-,16-,17-,18-,19-,20-/m1/s1

InChI Key

UBGLGDONZRKCIG-VXDHQFPSSA-N

Smiles

CC(=O)OC[C@]12[C@H](O)C(=O)C(=C[C@H]1O[C@@H]3[C@@H](CC[C@@]2(C)[C@@]34CO4)OC(=O)C)C

InChI

InChI=1S/C20H26O8/c1-10-7-14-19(8-25-11(2)21,16(24)15(10)23)18(4)6-5-13(27-12(3)22)17(28-14)20(18)9-26-20/h7,13-14,16-17,24H,5-6,8-9H2,1-4H3/t13-,14-,16-,17-,18-,19-,20-/m1/s1

Property Name	Value
Molecular Formula	C20H26O8
Molecular Weight	394.42
AlogP	-0.03
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	111.66
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C20H26O8

Molecular Weight

394.42

AlogP

-0.03

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

111.66

Molecular species

NEUTRAL

Aromatic Rings

0.0

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	56676-60-9
ChEMBL	CHEMBL2251640
FDA SRS	S7W3YU5F6G
PubChem	76315442

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PubChem

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 23^rd March 2026

3,15-DIACETYLDEOXYNIVALENOL

Structure

Physicochemical Descriptors

Cross References