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	KJYCAFQRQRDQIY-UHFFFAOYSA-N
Smiles	CCCCN1C=CC(=O)C(=C1C(=O)NCCN(CCNC(=O)C2=C(O)C(=O)C=CN2CCCC)CCNC(=O)C3=C(O)C(=O)C=CN3CCCC)O
InChI	InChI=1S/C36H51N7O9/c1-4-7-16-41-19-10-25(44)31(47)28(41)34(50)37-13-22-40(23-14-38-35(51)29-32(48)26(45)11-20-42(29)17-8-5-2)24-15-39-36(52)30-33(49)27(46)12-21-43(30)18-9-6-3/h10-12,19-21,47-49H,4-9,13-18,22-24H2,1-3H3,(H,37,50)(H,38,51)(H,39,52)

InChI Key

KJYCAFQRQRDQIY-UHFFFAOYSA-N

Smiles

CCCCN1C=CC(=O)C(=C1C(=O)NCCN(CCNC(=O)C2=C(O)C(=O)C=CN2CCCC)CCNC(=O)C3=C(O)C(=O)C=CN3CCCC)O

InChI

InChI=1S/C36H51N7O9/c1-4-7-16-41-19-10-25(44)31(47)28(41)34(50)37-13-22-40(23-14-38-35(51)29-32(48)26(45)11-20-42(29)17-8-5-2)24-15-39-36(52)30-33(49)27(46)12-21-43(30)18-9-6-3/h10-12,19-21,47-49H,4-9,13-18,22-24H2,1-3H3,(H,37,50)(H,38,51)(H,39,52)

Property Name	Value
Molecular Formula	C36H51N7O9
Molecular Weight	725.83
AlogP	0.12
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	21.0
Polar Surface Area	212.15
Molecular species	ACID
Aromatic Rings	0.0
Heavy Atoms	52.0

Property Name

Value

Molecular Formula

C36H51N7O9

Molecular Weight

725.83

AlogP

0.12

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

21.0

Polar Surface Area

212.15

Molecular species

ACID

Aromatic Rings

0.0

Heavy Atoms

52.0

Resources	Reference
ChEMBL	CHEMBL2298102
PubChem	76320529

Resources

Reference

ChEMBL

CHEMBL2298102

PubChem

76320529

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

N,N',N''-(2,2',2''-NITRILOTRIS(ETHANE-2,1-DIYL)TRIS(1-BUTYL-3-HYDROXY-4-OXO-1,4-DIHYDRO-PYRIDINE-2-CARBOXAMIDE)

Structure

Physicochemical Descriptors

Cross References