EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	025937BG8P
EPA CompTox	DTXSID3067360

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

025937BG8P

EPA CompTox

DTXSID3067360


InChI Key	CDVNZMKTJIBBBV-UHFFFAOYSA-N
Smiles	Cc1c(cc(cc1C(=O)O)[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C8H6N2O6/c1-4-6(8(11)12)2-5(9(13)14)3-7(4)10(15)16/h2-3H,1H3,(H,11,12)

InChI Key

CDVNZMKTJIBBBV-UHFFFAOYSA-N

Smiles

Cc1c(cc(cc1C(=O)O)[N+](=O)[O-])[N+](=O)[O-]

InChI

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

Property Name	Value
Molecular Formula	C8H6N2O6
Molecular Weight	226.02
AlogP	1.51
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	123.58
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C8H6N2O6

Molecular Weight

226.02

AlogP

1.51

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

123.58

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	28169-46-2
NORMAN SUSDAT
FDA SRS	025937BG8P
PubChem	98824
ChemSpider	89258.0

Resources

Reference

CAS NUMBER

28169-46-2

NORMAN SUSDAT

FDA SRS

025937BG8P

PubChem

98824

ChemSpider

89258.0

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

BENZOIC ACID, 2-METHYL-3,5-DINITRO-

Structure

Physicochemical Descriptors

Cross References