EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DW8RFD54V4
EPA CompTox	DTXSID20171246

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DW8RFD54V4

EPA CompTox

DTXSID20171246


InChI Key	MTWHRQTUBOTQTE-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1ccc(Nc2ccc(cc2)[N+](=O)[O-])cc1
InChI	InChI=1S/C12H9N3O4/c16-14(17)11-5-1-9(2-6-11)13-10-3-7-12(8-4-10)15(18)19/h1-8,13H

InChI Key

MTWHRQTUBOTQTE-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1ccc(Nc2ccc(cc2)[N+](=O)[O-])cc1

InChI

InChI=1S/C12H9N3O4/c16-14(17)11-5-1-9(2-6-11)13-10-3-7-12(8-4-10)15(18)19/h1-8,13H

Property Name	Value
Molecular Formula	C12H9N3O4
Molecular Weight	259.06
AlogP	3.25
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	98.31
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C12H9N3O4

Molecular Weight

259.06

AlogP

3.25

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

98.31

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	1821-27-8
NORMAN SUSDAT
FDA SRS	DW8RFD54V4
PubChem	235381
ChemSpider	205353.0

Resources

Reference

CAS NUMBER

1821-27-8

NORMAN SUSDAT

FDA SRS

DW8RFD54V4

PubChem

235381

ChemSpider

205353.0

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

4-NITRO-N-(4-NITROPHENYL)ANILINE

Structure

Physicochemical Descriptors

Cross References