EcoDrugPlus


Molecule Category	Free-form
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

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	XDJBOQFVCQOEFS-ZTQFJCKZSA-N
Smiles	COc1cc(cc(OC)c1OC)[C@H]2[C@H]3[C@H](COC3=O)\C(=N/OS(=O)(=O)c4cccc(c4)[N+](=O)[O-])\c5cc6OCOc6cc25
InChI	InChI=1S/C28H24N2O12S/c1-36-22-7-14(8-23(37-2)27(22)38-3)24-17-10-20-21(41-13-40-20)11-18(17)26(19-12-39-28(31)25(19)24)29-42-43(34,35)16-6-4-5-15(9-16)30(32)33/h4-11,19,24-25H,12-13H2,1-3H3/b29-26-/t19-,24+,25+/m0/s1

InChI Key

XDJBOQFVCQOEFS-ZTQFJCKZSA-N

Smiles

COc1cc(cc(OC)c1OC)[C@H]2[C@H]3[C@H](COC3=O)\C(=N/OS(=O)(=O)c4cccc(c4)[N+](=O)[O-])\c5cc6OCOc6cc25

InChI

InChI=1S/C28H24N2O12S/c1-36-22-7-14(8-23(37-2)27(22)38-3)24-17-10-20-21(41-13-40-20)11-18(17)26(19-12-39-28(31)25(19)24)29-42-43(34,35)16-6-4-5-15(9-16)30(32)33/h4-11,19,24-25H,12-13H2,1-3H3/b29-26-/t19-,24+,25+/m0/s1

Property Name	Value
Molecular Formula	C28H24N2O12S
Molecular Weight	612.56
AlogP	3.8
Hydrogen Bond Acceptor	13.0
Number of Rotational Bond	8.0
Polar Surface Area	182.38
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C28H24N2O12S

Molecular Weight

612.56

AlogP

3.8

Hydrogen Bond Acceptor

13.0

Number of Rotational Bond

8.0

Polar Surface Area

182.38

Heavy Atoms

43.0

Resources	Reference
ChEMBL	CHEMBL2229975
PubChem	66561037

Resources

Reference

ChEMBL

CHEMBL2229975

PubChem

66561037

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

[[(5AS,8AS,9R)-8-OXO-9-(3,4,5-TRIMETHOXYPHENYL)-5A,6,8A,9-TETRAHYDROISOBENZOFURO[6,5-F][1,3]BENZODIOXOL-5-YLIDENE]AMINO]METHANESULFONATE

Structure

Physicochemical Descriptors

Cross References