EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MWU6EZH8FZ
EPA CompTox	DTXSID80179369

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MWU6EZH8FZ

EPA CompTox

DTXSID80179369


InChI Key	MLRACZPAMDFORH-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cc2c(CCC2=O)cc1
InChI	InChI=1S/C9H7NO3/c11-9-4-2-6-1-3-7(10(12)13)5-8(6)9/h1,3,5H,2,4H2

InChI Key

MLRACZPAMDFORH-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cc2c(CCC2=O)cc1

InChI

InChI=1S/C9H7NO3/c11-9-4-2-6-1-3-7(10(12)13)5-8(6)9/h1,3,5H,2,4H2

Property Name	Value
Molecular Formula	C9H7N1O3
Molecular Weight	177.04
AlogP	1.72
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	60.21
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H7N1O3

Molecular Weight

177.04

AlogP

1.72

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

60.21

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	24623-24-3
NORMAN SUSDAT
FDA SRS	MWU6EZH8FZ
PubChem	90562
ChemSpider	22435.0

Resources

Reference

CAS NUMBER

24623-24-3

NORMAN SUSDAT

FDA SRS

MWU6EZH8FZ

PubChem

90562

ChemSpider

22435.0

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

6-NITROINDAN-1-ONE

Structure

Physicochemical Descriptors

Cross References