EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10181435

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10181435


InChI Key	KENYTAOVAUETRB-UHFFFAOYSA-N
Smiles	Nc1ccc(Cc2ccc(N)cc2[N+](=O)[O-])c(c1)[N+](=O)[O-]
InChI	InChI=1S/C13H12N4O4/c14-10-3-1-8(12(6-10)16(18)19)5-9-2-4-11(15)7-13(9)17(20)21/h1-4,6-7H,5,14-15H2

InChI Key

KENYTAOVAUETRB-UHFFFAOYSA-N

Smiles

Nc1ccc(Cc2ccc(N)cc2[N+](=O)[O-])c(c1)[N+](=O)[O-]

InChI

InChI=1S/C13H12N4O4/c14-10-3-1-8(12(6-10)16(18)19)5-9-2-4-11(15)7-13(9)17(20)21/h1-4,6-7H,5,14-15H2

Property Name	Value
Molecular Formula	C13H12N4O4
Molecular Weight	288.09
AlogP	2.26
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	138.32
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C13H12N4O4

Molecular Weight

288.09

AlogP

2.26

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

138.32

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	26946-33-8
NORMAN SUSDAT
PubChem	97204
ChemSpider	87734.0

Resources

Reference

CAS NUMBER

26946-33-8

NORMAN SUSDAT

PubChem

97204

ChemSpider

87734.0

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

ANILINE, 4,4'-METHYLENEBIS(3-NITRO-

Structure

Physicochemical Descriptors

Cross References