EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3D55B5O273
EPA CompTox	DTXSID40200502

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3D55B5O273

EPA CompTox

DTXSID40200502


InChI Key	PHELEJSJZGCLEJ-UHFFFAOYSA-N
Smiles	OC(=O)c1ccc2c(cccc2[N+](=O)[O-])n1
InChI	InChI=1S/C10H6N2O4/c13-10(14)8-5-4-6-7(11-8)2-1-3-9(6)12(15)16/h1-5H,(H,13,14)

InChI Key

PHELEJSJZGCLEJ-UHFFFAOYSA-N

Smiles

OC(=O)c1ccc2c(cccc2[N+](=O)[O-])n1

InChI

InChI=1S/C10H6N2O4/c13-10(14)8-5-4-6-7(11-8)2-1-3-9(6)12(15)16/h1-5H,(H,13,14)

Property Name	Value
Molecular Formula	C10H6N2O4
Molecular Weight	218.03
AlogP	1.84
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	93.33
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C10H6N2O4

Molecular Weight

218.03

AlogP

1.84

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

93.33

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	525-47-3
NORMAN SUSDAT
FDA SRS	3D55B5O273
PubChem	10677
ChemSpider	10227.0

Resources

Reference

CAS NUMBER

525-47-3

NORMAN SUSDAT

FDA SRS

3D55B5O273

PubChem

10677

ChemSpider

10227.0

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

5-NITROQUINALDIC ACID

Structure

Physicochemical Descriptors

Cross References