EcoDrugPlus


Molecule Category	Free-form
UNII	UB421R8G90
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

UNII

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	POGCCFLNFPIIGW-UHFFFAOYSA-N
Smiles	COC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C8H6N2O6/c1-16-8(11)5-2-6(9(12)13)4-7(3-5)10(14)15/h2-4H,1H3

InChI Key

POGCCFLNFPIIGW-UHFFFAOYSA-N

Smiles

COC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C8H6N2O6/c1-16-8(11)5-2-6(9(12)13)4-7(3-5)10(14)15/h2-4H,1H3

Property Name	Value
Molecular Formula	C8H6N2O6
Molecular Weight	226.14
AlogP	1.47
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	4.0
Polar Surface Area	117.94
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C8H6N2O6

Molecular Weight

226.14

AlogP

1.47

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

4.0

Polar Surface Area

117.94

Heavy Atoms

16.0

Resources	Reference
ChEMBL	CHEMBL2252127
FDA SRS	UB421R8G90
PubChem	222067
SureChEMBL	SCHEMBL418416
ZINC	ZINC01683476

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

ZINC

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

METHYL 3,5-DINITROBENZOATE

Structure

Physicochemical Descriptors

Cross References