EcoDrugPlus


Synonyms	T2 toxin
Molecule Category	Free-form
UNII	I3FL5NM3MO
EPA CompTox	DTXSID6021298
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

T2 toxin

Molecule Category

Free-form

UNII

I3FL5NM3MO

EPA CompTox

DTXSID6021298

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	BXFOFFBJRFZBQZ-QYWOHJEZSA-N
Smiles	CC(C)CC(=O)O[C@H]1C[C@@]2(COC(=O)C)[C@H](O[C@@H]3[C@H](O)[C@@H](OC(=O)C)[C@@]2(C)[C@]34CO4)C=C1C
InChI	InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3/t16-,17+,19+,20+,21+,22+,23+,24-/m0/s1

InChI Key

BXFOFFBJRFZBQZ-QYWOHJEZSA-N

Smiles

CC(C)CC(=O)O[C@H]1C[C@@]2(COC(=O)C)[C@H](O[C@@H]3[C@H](O)[C@@H](OC(=O)C)[C@@]2(C)[C@]34CO4)C=C1C

InChI

InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3/t16-,17+,19+,20+,21+,22+,23+,24-/m0/s1

Property Name	Value
Molecular Formula	C24H34O9
Molecular Weight	466.52
AlogP	0.99
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	120.88
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C24H34O9

Molecular Weight

466.52

AlogP

0.99

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

120.88

Molecular species

NEUTRAL

Aromatic Rings

0.0

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	21259-20-1
ChEMBL	CHEMBL152423
FDA SRS	I3FL5NM3MO
PubChem	5284461
SureChEMBL	SCHEMBL7536392
ZINC	ZINC16052538

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PubChem

SureChEMBL

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

T-2 TOXIN

Structure

Physicochemical Descriptors

Cross References