EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RL4AJ2Z1GR
EPA CompTox	DTXSID20173927

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RL4AJ2Z1GR

EPA CompTox

DTXSID20173927


InChI Key	GRDGBWVSVMLKBV-UHFFFAOYSA-N
Smiles	Nc1ccc(cc1C(=O)c1c(Cl)cccc1)[N+](=O)[O-]
InChI	InChI=1S/C13H9ClN2O3/c14-11-4-2-1-3-9(11)13(17)10-7-8(16(18)19)5-6-12(10)15/h1-7H,15H2

InChI Key

GRDGBWVSVMLKBV-UHFFFAOYSA-N

Smiles

Nc1ccc(cc1C(=O)c1c(Cl)cccc1)[N+](=O)[O-]

InChI

InChI=1S/C13H9ClN2O3/c14-11-4-2-1-3-9(11)13(17)10-7-8(16(18)19)5-6-12(10)15/h1-7H,15H2

Property Name	Value
Molecular Formula	C13H9Cl1N2O3
Molecular Weight	276.03
AlogP	3.06
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	86.23
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C13H9Cl1N2O3

Molecular Weight

276.03

AlogP

3.06

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

86.23

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	2011-66-7
NORMAN SUSDAT
FDA SRS	RL4AJ2Z1GR
PubChem	74830
ChemSpider	67396.0

Resources

Reference

CAS NUMBER

2011-66-7

NORMAN SUSDAT

FDA SRS

RL4AJ2Z1GR

PubChem

74830

ChemSpider

67396.0

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

2-AMINO-2'-CHLORO-5-NITROBENZOPHENONE

Structure

Physicochemical Descriptors

Cross References