EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0R186XLJ29
EPA CompTox	DTXSID50208059

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0R186XLJ29

EPA CompTox

DTXSID50208059


InChI Key	LGGKGPQFSCBUOR-UHFFFAOYSA-N
Smiles	OCCNc1ccc(Cl)cc1[N+]([O-])=O
InChI	InChI=1S/C8H9ClN2O3/c9-6-1-2-7(10-3-4-12)8(5-6)11(13)14/h1-2,5,10,12H,3-4H2

InChI Key

LGGKGPQFSCBUOR-UHFFFAOYSA-N

Smiles

OCCNc1ccc(Cl)cc1[N+]([O-])=O

InChI

InChI=1S/C8H9ClN2O3/c9-6-1-2-7(10-3-4-12)8(5-6)11(13)14/h1-2,5,10,12H,3-4H2

Property Name	Value
Molecular Formula	C8H9Cl1N2O3
Molecular Weight	216.03
AlogP	1.65
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	75.4
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H9Cl1N2O3

Molecular Weight

216.03

AlogP

1.65

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

75.4

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	59320-13-7
NORMAN SUSDAT
FDA SRS	0R186XLJ29
PubChem	5182864
ChemSpider	4354926.0

Resources

Reference

CAS NUMBER

59320-13-7

NORMAN SUSDAT

FDA SRS

0R186XLJ29

PubChem

5182864

ChemSpider

4354926.0

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

HC YELLOW NO. 12

Structure

Physicochemical Descriptors

Cross References