EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2SC85737SS
EPA CompTox	DTXSID70184942

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2SC85737SS

EPA CompTox

DTXSID70184942


InChI Key	AJEAHBZZHSLIQP-UHFFFAOYSA-N
Smiles	c1ccc2c(c1)c1c(C2=O)cc(cc1)[N+](=O)[O-]
InChI	InChI=1S/C13H7NO3/c15-13-11-4-2-1-3-9(11)10-6-5-8(14(16)17)7-12(10)13/h1-7H

InChI Key

AJEAHBZZHSLIQP-UHFFFAOYSA-N

Smiles

c1ccc2c(c1)c1c(C2=O)cc(cc1)[N+](=O)[O-]

InChI

InChI=1S/C13H7NO3/c15-13-11-4-2-1-3-9(11)10-6-5-8(14(16)17)7-12(10)13/h1-7H

Property Name	Value
Molecular Formula	C13H7N1O3
Molecular Weight	225.04
AlogP	2.81
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	60.21
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H7N1O3

Molecular Weight

225.04

AlogP

2.81

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

60.21

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	3096-52-4
NORMAN SUSDAT
FDA SRS	2SC85737SS
PubChem	18356
ChemSpider	17335.0

Resources

Reference

CAS NUMBER

3096-52-4

NORMAN SUSDAT

FDA SRS

2SC85737SS

PubChem

18356

ChemSpider

17335.0

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

2-NITRO-9-FLUORENONE

Structure

Physicochemical Descriptors

Cross References