EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30180920

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30180920


InChI Key	NXXSJWHUACPWNZ-UHFFFAOYSA-N
Smiles	Nc1c(Oc2c(Cl)cc(Cl)cc2)cccc1
InChI	InChI=1S/C12H9Cl2NO/c13-8-5-6-11(9(14)7-8)16-12-4-2-1-3-10(12)15/h1-7H,15H2

InChI Key

NXXSJWHUACPWNZ-UHFFFAOYSA-N

Smiles

Nc1c(Oc2c(Cl)cc(Cl)cc2)cccc1

InChI

InChI=1S/C12H9Cl2NO/c13-8-5-6-11(9(14)7-8)16-12-4-2-1-3-10(12)15/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	26306-64-9
NORMAN SUSDAT
PubChem	96829
ChemSpider	87428.0

Resources

Reference

CAS NUMBER

26306-64-9

NORMAN SUSDAT

PubChem

96829

ChemSpider

87428.0

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...

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Last update: Monday, 3 November 2025

2-(2,4-DICHLOROPHENOXY)ANILINE

Structure

Physicochemical Descriptors

Cross References