EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	826TE7D4EP
EPA CompTox	DTXSID6036839

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

826TE7D4EP

EPA CompTox

DTXSID6036839


InChI Key	FRZPYFUNNLIMEC-UHFFFAOYSA-N
Smiles	Nc1cc(ccc1c1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C12H9N3O4/c13-12-7-10(15(18)19)5-6-11(12)8-1-3-9(4-2-8)14(16)17/h1-7H,13H2

InChI Key

FRZPYFUNNLIMEC-UHFFFAOYSA-N

Smiles

Nc1cc(ccc1c1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C12H9N3O4/c13-12-7-10(15(18)19)5-6-11(12)8-1-3-9(4-2-8)14(16)17/h1-7H,13H2

Property Name	Value
Molecular Formula	C12H9N3O4
Molecular Weight	259.06
AlogP	2.75
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	112.3
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C12H9N3O4

Molecular Weight

259.06

AlogP

2.75

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

112.3

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	51787-75-8
NORMAN SUSDAT
FDA SRS	826TE7D4EP
PubChem	93265
ChemSpider	84199.0

Resources

Reference

CAS NUMBER

51787-75-8

NORMAN SUSDAT

FDA SRS

826TE7D4EP

PubChem

93265

ChemSpider

84199.0

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

4,4'-DINITRO-2-BIPHENYLAMINE

Structure

Physicochemical Descriptors

Cross References