EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4J4DMC4VQR
EPA CompTox	DTXSID9067146

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4J4DMC4VQR

EPA CompTox

DTXSID9067146


InChI Key	NKDNDDSXVZUMQC-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cccc2c(ccnc12)c1ccccc1
InChI	InChI=1S/C15H10N2O2/c18-17(19)14-8-4-7-13-12(9-10-16-15(13)14)11-5-2-1-3-6-11/h1-10H

InChI Key

NKDNDDSXVZUMQC-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cccc2c(ccnc12)c1ccccc1

InChI

InChI=1S/C15H10N2O2/c18-17(19)14-8-4-7-13-12(9-10-16-15(13)14)11-5-2-1-3-6-11/h1-10H

Property Name	Value
Molecular Formula	C15H10N2O2
Molecular Weight	250.07
AlogP	3.81
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	56.03
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H10N2O2

Molecular Weight

250.07

AlogP

3.81

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

56.03

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	25771-65-7
NORMAN SUSDAT
FDA SRS	4J4DMC4VQR
PubChem	117634
ChemSpider	105122.0

Resources

Reference

CAS NUMBER

25771-65-7

NORMAN SUSDAT

FDA SRS

4J4DMC4VQR

PubChem

117634

ChemSpider

105122.0

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

8-NITRO-4-PHENYLQUINOLINE

Structure

Physicochemical Descriptors

Cross References