EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7O5A98XY8U
EPA CompTox	DTXSID1040291

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7O5A98XY8U

EPA CompTox

DTXSID1040291


InChI Key	JQKHJQJVKRFMCO-SNAWJCMRSA-N
Smiles	OCc1cccc(C=Cc2ccc(o2)[N+]([O-])=O)n1
InChI	InChI=1S/C12H10N2O4/c15-8-10-3-1-2-9(13-10)4-5-11-6-7-12(18-11)14(16)17/h1-7,15H,8H2/b5-4+

InChI Key

JQKHJQJVKRFMCO-SNAWJCMRSA-N

Smiles

OCc1cccc(C=Cc2ccc(o2)[N+]([O-])=O)n1

InChI

InChI=1S/C12H10N2O4/c15-8-10-3-1-2-9(13-10)4-5-11-6-7-12(18-11)14(16)17/h1-7,15H,8H2/b5-4+

Property Name	Value
Molecular Formula	C12H10N2O4
Molecular Weight	246.06
AlogP	2.25
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	89.4
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H10N2O4

Molecular Weight

246.06

AlogP

2.25

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

89.4

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	13411-16-0
NORMAN SUSDAT
FDA SRS	7O5A98XY8U
PubChem	6436061
ChemSpider	4940737.0

Resources

Reference

CAS NUMBER

13411-16-0

NORMAN SUSDAT

FDA SRS

7O5A98XY8U

PubChem

6436061

ChemSpider

4940737.0

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

FURANACE

Structure

Physicochemical Descriptors

Cross References