EcoDrugPlus


Molecule Category	Salt-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

Salt-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	HDFJAPBRNKFLDA-TUODKQIOSA-N
Smiles	CN1CCc2c([nH]c3ccccc23)[C@@H]1C[C@@H]4C[C@@H]5N(CCc6c5[nH]c7ccccc67)C[C@@H]4C=C.OC(=O)C(=O)O
InChI	InChI=1S/C30H34N4.C2H2O4/c1-3-19-18-34-15-13-24-22-9-5-7-11-26(22)32-30(24)28(34)17-20(19)16-27-29-23(12-14-33(27)2)21-8-4-6-10-25(21)31-29;3-1(4)2(5)6/h3-11,19-20,27-28,31-32H,1,12-18H2,2H3;(H,3,4)(H,5,6)/t19-,20+,27-,28-;/m0./s1

InChI Key

HDFJAPBRNKFLDA-TUODKQIOSA-N

Smiles

CN1CCc2c([nH]c3ccccc23)[C@@H]1C[C@@H]4C[C@@H]5N(CCc6c5[nH]c7ccccc67)C[C@@H]4C=C.OC(=O)C(=O)O

InChI

InChI=1S/C30H34N4.C2H2O4/c1-3-19-18-34-15-13-24-22-9-5-7-11-26(22)32-30(24)28(34)17-20(19)16-27-29-23(12-14-33(27)2)21-8-4-6-10-25(21)31-29;3-1(4)2(5)6/h3-11,19-20,27-28,31-32H,1,12-18H2,2H3;(H,3,4)(H,5,6)/t19-,20+,27-,28-;/m0./s1

Property Name	Value
Molecular Formula	C32H36N4O4
Molecular Weight	540.65
AlogP	6.11
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	38.06
Molecular species	BASE
Aromatic Rings	4.0
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C32H36N4O4

Molecular Weight

540.65

AlogP

6.11

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

38.06

Molecular species

BASE

Aromatic Rings

4.0

Heavy Atoms

34.0

Resources	Reference
ChEMBL	CHEMBL2262627
PubChem	76312223

Resources

Reference

ChEMBL

CHEMBL2262627

PubChem

76312223

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

18,19-DIHYDRO USAMBARINE OXALATE

Structure

Physicochemical Descriptors

Cross References