EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9218J5N522
EPA CompTox	DTXSID90176642

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9218J5N522

EPA CompTox

DTXSID90176642


InChI Key	MILOIOYXRHLAAH-UHFFFAOYSA-N
Smiles	Clc1cccc(Cl)c1Nc1ccccc1C=O
InChI	InChI=1S/C13H9Cl2NO/c14-10-5-3-6-11(15)13(10)16-12-7-2-1-4-9(12)8-17/h1-8,16H

InChI Key

MILOIOYXRHLAAH-UHFFFAOYSA-N

Smiles

Clc1cccc(Cl)c1Nc1ccccc1C=O

InChI

InChI=1S/C13H9Cl2NO/c14-10-5-3-6-11(15)13(10)16-12-7-2-1-4-9(12)8-17/h1-8,16H

Property Name	Value
Molecular Formula	C13H9Cl2N1O1
Molecular Weight	265.01
AlogP	4.55
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	29.1
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H9Cl2N1O1

Molecular Weight

265.01

AlogP

4.55

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

29.1

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	22121-58-0
NORMAN SUSDAT
FDA SRS	9218J5N522
PubChem	12906536
ChemSpider	15242982.0

Resources

Reference

CAS NUMBER

22121-58-0

NORMAN SUSDAT

FDA SRS

9218J5N522

PubChem

12906536

ChemSpider

15242982.0

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-((2,6-DICHLOROPHENYL)AMINO)BENZALDEHYDE

Structure

Physicochemical Descriptors

Cross References