EcoDrugPlus


Synonyms	15-Acetyl Deoxynivalenol 15-Acetyldeoxynivalenol
Molecule Category	Free-form
UNII	0430X4R3Z1
EPA CompTox	DTXSID20891851
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 ...

Synonyms

15-Acetyl Deoxynivalenol

15-Acetyldeoxynivalenol

Molecule Category

Free-form

UNII

0430X4R3Z1

EPA CompTox

DTXSID20891851

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	IDGRYIRJIFKTAN-HTJQZXIKSA-N
Smiles	CC(=O)OC[C@]12[C@H](O)C(=O)C(=C[C@H]1O[C@@H]3[C@H](O)C[C@@]2(C)[C@]34CO4)C
InChI	InChI=1S/C17H22O7/c1-8-4-11-16(6-22-9(2)18,13(21)12(8)20)15(3)5-10(19)14(24-11)17(15)7-23-17/h4,10-11,13-14,19,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17+/m1/s1

InChI Key

IDGRYIRJIFKTAN-HTJQZXIKSA-N

Smiles

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

InChI

InChI=1S/C17H22O7/c1-8-4-11-16(6-22-9(2)18,13(21)12(8)20)15(3)5-10(19)14(24-11)17(15)7-23-17/h4,10-11,13-14,19,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17+/m1/s1

Property Name	Value
Molecular Formula	C17H22O7
Molecular Weight	338.35
AlogP	-0.87
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	105.59
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C17H22O7

Molecular Weight

338.35

AlogP

-0.87

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

105.59

Molecular species

NEUTRAL

Aromatic Rings

0.0

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	88337-96-6
ChEMBL	CHEMBL468823
FDA SRS	0430X4R3Z1
PubChem	10382483
ZINC	ZINC33650232

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PubChem

ZINC

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, 3 November 2025

15-ACETYLDEOXYNIVALENOL

Structure

Physicochemical Descriptors

Cross References