EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JE2LQP2528
EPA CompTox	DTXSID40205537

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JE2LQP2528

EPA CompTox

DTXSID40205537


InChI Key	PHORTNLNXNZNET-UHFFFAOYSA-N
Smiles	Nc1cc(Cl)ccc1Oc1c(Cl)cccc1
InChI	InChI=1S/C12H9Cl2NO/c13-8-5-6-12(10(15)7-8)16-11-4-2-1-3-9(11)14/h1-7H,15H2

InChI Key

PHORTNLNXNZNET-UHFFFAOYSA-N

Smiles

Nc1cc(Cl)ccc1Oc1c(Cl)cccc1

InChI

InChI=1S/C12H9Cl2NO/c13-8-5-6-12(10(15)7-8)16-11-4-2-1-3-9(11)14/h1-7H,15H2

Property Name	Value
Molecular Formula	C12H9Cl2N1O1
Molecular Weight	253.01
AlogP	4.37
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	35.25
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H9Cl2N1O1

Molecular Weight

253.01

AlogP

4.37

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

35.25

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	56966-48-4
NORMAN SUSDAT
FDA SRS	JE2LQP2528
PubChem	92601
ChemSpider	83594.0

Resources

Reference

CAS NUMBER

56966-48-4

NORMAN SUSDAT

FDA SRS

JE2LQP2528

PubChem

92601

ChemSpider

83594.0

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

5-CHLORO-2-(2-CHLOROPHENOXY)ANILINE

Structure

Physicochemical Descriptors

Cross References