EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ATS412O1XO
EPA CompTox	DTXSID50234050

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ATS412O1XO

EPA CompTox

DTXSID50234050


InChI Key	MIMUSZHMZBJBPO-UHFFFAOYSA-N
Smiles	COc1cc2cccnc2c(c1)[N+](=O)[O-]
InChI	InChI=1S/C10H8N2O3/c1-15-8-5-7-3-2-4-11-10(7)9(6-8)12(13)14/h2-6H,1H3

InChI Key

MIMUSZHMZBJBPO-UHFFFAOYSA-N

Smiles

COc1cc2cccnc2c(c1)[N+](=O)[O-]

InChI

InChI=1S/C10H8N2O3/c1-15-8-5-7-3-2-4-11-10(7)9(6-8)12(13)14/h2-6H,1H3

Property Name	Value
Molecular Formula	C10H8N2O3
Molecular Weight	204.05
AlogP	2.15
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	65.26
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H8N2O3

Molecular Weight

204.05

AlogP

2.15

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

65.26

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	85-81-4
NORMAN SUSDAT
FDA SRS	ATS412O1XO
PubChem	6822
ChemSpider	6563.0

Resources

Reference

CAS NUMBER

85-81-4

NORMAN SUSDAT

FDA SRS

ATS412O1XO

PubChem

6822

ChemSpider

6563.0

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

QUINOLINE, 6-METHOXY-8-NITRO-

Structure

Physicochemical Descriptors

Cross References