EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UB421R8G90
EPA CompTox	DTXSID60871874

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UB421R8G90

EPA CompTox

DTXSID60871874


InChI Key	POGCCFLNFPIIGW-UHFFFAOYSA-N
Smiles	O=C(OC)C=1C=C(C=C(C1)[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1/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

O=C(OC)C=1C=C(C=C(C1)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1/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	C8H8N2O6
Molecular Weight	226.02
AlogP	1.29
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	3.0
Polar Surface Area	112.58
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C8H8N2O6

Molecular Weight

226.02

AlogP

1.29

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

3.0

Polar Surface Area

112.58

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	2702-58-1
NORMAN SUSDAT
FDA SRS	UB421R8G90
PubChem	222067

Resources

Reference

CAS NUMBER

2702-58-1

NORMAN SUSDAT

FDA SRS

UB421R8G90

PubChem

222067

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

METHYL 3,5-DINITROBENZOATE

Structure

Physicochemical Descriptors

Cross References