EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6X8N704C9U
EPA CompTox	DTXSID4061757

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6X8N704C9U

EPA CompTox

DTXSID4061757


InChI Key	BDLNCFCZHNKBGI-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1ccc(cc1)c1ccc(cc1)[N+](=O)[O-]
InChI	InChI=1S/C12H8N2O4/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18/h1-8H

InChI Key

BDLNCFCZHNKBGI-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C12H8N2O4/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18/h1-8H

Property Name	Value
Molecular Formula	C12H8N2O4
Molecular Weight	244.05
AlogP	3.17
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	86.28
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H8N2O4

Molecular Weight

244.05

AlogP

3.17

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

86.28

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	1528-74-1
NORMAN SUSDAT
FDA SRS	6X8N704C9U
PubChem	15216
ChemSpider	14482.0

Resources

Reference

CAS NUMBER

1528-74-1

NORMAN SUSDAT

FDA SRS

6X8N704C9U

PubChem

15216

ChemSpider

14482.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1,1'-BIPHENYL, 4,4'-DINITRO-

Structure

Physicochemical Descriptors

Cross References