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	CJWFQSUCJQZBMZ-NIHIGFJPSA-N
Smiles	CSc1ccc(C(=O)C2C(=O)C[C@H]3C[C@H]3C2=O)c(c1)[N+](=O)[O-]
InChI	InChI=1S/C15H13NO5S/c1-22-8-2-3-9(11(6-8)16(20)21)14(18)13-12(17)5-7-4-10(7)15(13)19/h2-3,6-7,10,13H,4-5H2,1H3/t7-,10-,13?/m1/s1

InChI Key

CJWFQSUCJQZBMZ-NIHIGFJPSA-N

Smiles

CSc1ccc(C(=O)C2C(=O)C[C@H]3C[C@H]3C2=O)c(c1)[N+](=O)[O-]

InChI

InChI=1S/C15H13NO5S/c1-22-8-2-3-9(11(6-8)16(20)21)14(18)13-12(17)5-7-4-10(7)15(13)19/h2-3,6-7,10,13H,4-5H2,1H3/t7-,10-,13?/m1/s1

Property Name	Value
Molecular Formula	C15H13NO5S
Molecular Weight	319.33
AlogP	2.02
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	4.0
Polar Surface Area	122.33
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C15H13NO5S

Molecular Weight

319.33

AlogP

2.02

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

4.0

Polar Surface Area

122.33

Molecular species

ACID

Aromatic Rings

1.0

Heavy Atoms

22.0

Resources	Reference
ChEMBL	CHEMBL2271114
PubChem	76334175

Resources

Reference

ChEMBL

CHEMBL2271114

PubChem

76334175

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

REL-(1R,6R)-3-(4-(METHYLTHIO)-2-NITROBENZOYL)BICYCLO[4.1.0]HEPTANE-2,4-DIONE

Structure

Physicochemical Descriptors

Cross References