EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	191LL4U4GZ
EPA CompTox	DTXSID2020971

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

191LL4U4GZ

EPA CompTox

DTXSID2020971


InChI Key	XFOHWECQTFIEIX-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1ccc2c(Cc3c2cccc3)c1
InChI	InChI=1S/C13H9NO2/c15-14(16)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2

InChI Key

XFOHWECQTFIEIX-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1ccc2c(Cc3c2cccc3)c1

InChI

InChI=1S/C13H9NO2/c15-14(16)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2

Property Name	Value
Molecular Formula	C13H9N1O2
Molecular Weight	211.06
AlogP	3.17
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	43.14
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H9N1O2

Molecular Weight

211.06

AlogP

3.17

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

43.14

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	607-57-8
NORMAN SUSDAT
FDA SRS	191LL4U4GZ
PubChem	11831
ChemSpider	11338.0

Resources

Reference

CAS NUMBER

607-57-8

NORMAN SUSDAT

FDA SRS

191LL4U4GZ

PubChem

11831

ChemSpider

11338.0

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-NITROFLUORENE

Structure

Physicochemical Descriptors

Cross References