EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XRV949AUQZ
EPA CompTox	DTXSID30236815

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XRV949AUQZ

EPA CompTox

DTXSID30236815


InChI Key	UHPGVDHXHDPYQP-UHFFFAOYSA-N
Smiles	Cc1ccc2cccc(c2n1)[N+](=O)[O-]
InChI	InChI=1S/C10H8N2O2/c1-7-5-6-8-3-2-4-9(12(13)14)10(8)11-7/h2-6H,1H3

InChI Key

UHPGVDHXHDPYQP-UHFFFAOYSA-N

Smiles

Cc1ccc2cccc(c2n1)[N+](=O)[O-]

InChI

InChI=1S/C10H8N2O2/c1-7-5-6-8-3-2-4-9(12(13)14)10(8)11-7/h2-6H,1H3

Property Name	Value
Molecular Formula	C10H8N2O2
Molecular Weight	188.06
AlogP	2.45
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	56.03
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H8N2O2

Molecular Weight

188.06

AlogP

2.45

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

56.03

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	881-07-2
NORMAN SUSDAT
FDA SRS	XRV949AUQZ
PubChem	13433
ChemSpider	12858.0

Resources

Reference

CAS NUMBER

881-07-2

NORMAN SUSDAT

FDA SRS

XRV949AUQZ

PubChem

13433

ChemSpider

12858.0

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

QUINALDINE, 8-NITRO-

Structure

Physicochemical Descriptors

Cross References