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	XHSVQGHKXMPHMC-WTPKYEJXSA-M
Smiles	[Na+].CCCCCCCCCCCCCCCC(=O)OC(CO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
InChI	InChI=1S/C40H76O12S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(41)51-36(31-49-40-39(45)38(44)37(43)33(50-40)32-53(46,47)48)52-35(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h33,36-40,43-45H,3-32H2,1-2H3,(H,46,47,48);/q;+1/p-1/t33-,37-,38+,39-,40+;/m1./s1

InChI Key

XHSVQGHKXMPHMC-WTPKYEJXSA-M

Smiles

[Na+].CCCCCCCCCCCCCCCC(=O)OC(CO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC

InChI

InChI=1S/C40H76O12S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(41)51-36(31-49-40-39(45)38(44)37(43)33(50-40)32-53(46,47)48)52-35(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h33,36-40,43-45H,3-32H2,1-2H3,(H,46,47,48);/q;+1/p-1/t33-,37-,38+,39-,40+;/m1./s1

Property Name	Value
Molecular Formula	C40H75NaO12S
Molecular Weight	803.07
AlogP	10.91
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	37.0
Polar Surface Area	194.5
Molecular species	ACID
Aromatic Rings	0.0
Heavy Atoms	53.0

Property Name

Value

Molecular Formula

C40H75NaO12S

Molecular Weight

803.07

AlogP

10.91

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

37.0

Polar Surface Area

194.5

Molecular species

ACID

Aromatic Rings

0.0

Heavy Atoms

53.0

Resources	Reference
ChEMBL	CHEMBL1269238
PubChem	50898453

Resources

Reference

ChEMBL

CHEMBL1269238

PubChem

50898453

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

SULFONOQUINOVOSYLDIACYLGLYCERIDE

Structure

Physicochemical Descriptors

Cross References