EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WUH83J8VCG
EPA CompTox	DTXSID00204748

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WUH83J8VCG

EPA CompTox

DTXSID00204748


InChI Key	DQYHYPVCQHTLRO-UHFFFAOYSA-N
Smiles	CNc1c(cc(Cl)cc1)C(=O)c1c(Cl)cccc1
InChI	InChI=1S/C14H11Cl2NO/c1-17-13-7-6-9(15)8-11(13)14(18)10-4-2-3-5-12(10)16/h2-8,17H,1H3

InChI Key

DQYHYPVCQHTLRO-UHFFFAOYSA-N

Smiles

CNc1c(cc(Cl)cc1)C(=O)c1c(Cl)cccc1

InChI

InChI=1S/C14H11Cl2NO/c1-17-13-7-6-9(15)8-11(13)14(18)10-4-2-3-5-12(10)16/h2-8,17H,1H3

Property Name	Value
Molecular Formula	C14H11Cl2N1O1
Molecular Weight	279.02
AlogP	4.27
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	29.1
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H11Cl2N1O1

Molecular Weight

279.02

AlogP

4.27

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

29.1

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	5621-86-3
NORMAN SUSDAT
FDA SRS	WUH83J8VCG
PubChem	21833
ChemSpider	20522.0

Resources

Reference

CAS NUMBER

5621-86-3

NORMAN SUSDAT

FDA SRS

WUH83J8VCG

PubChem

21833

ChemSpider

20522.0

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

BENZOPHENONE, 2',5-DICHLORO-2-METHYLAMINO-

Structure

Physicochemical Descriptors

Cross References