EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID7069314

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID7069314


InChI Key	XRSZVNFMWDURBA-UHFFFAOYSA-N
Smiles	Oc1cc2ccccc2cc1C(=O)Nc1cc(Cl)ccc1Cl
InChI	InChI=1S/C17H11Cl2NO2/c18-12-5-6-14(19)15(9-12)20-17(22)13-7-10-3-1-2-4-11(10)8-16(13)21/h1-9,21H,(H,20,22)

InChI Key

XRSZVNFMWDURBA-UHFFFAOYSA-N

Smiles

Oc1cc2ccccc2cc1C(=O)Nc1cc(Cl)ccc1Cl

InChI

InChI=1S/C17H11Cl2NO2/c18-12-5-6-14(19)15(9-12)20-17(22)13-7-10-3-1-2-4-11(10)8-16(13)21/h1-9,21H,(H,20,22)

Property Name	Value
Molecular Formula	C17H11Cl2N1O2
Molecular Weight	331.02
AlogP	5.49
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	52.82
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H11Cl2N1O2

Molecular Weight

331.02

AlogP

5.49

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

52.82

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	59192-05-1
NORMAN SUSDAT
PubChem	100981
ChemSpider	91231.0

Resources

Reference

CAS NUMBER

59192-05-1

NORMAN SUSDAT

PubChem

100981

ChemSpider

91231.0

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-NAPHTHALENECARBOXAMIDE, N-(2,5-DICHLOROPHENYL)-3-HYDROXY-

Structure

Physicochemical Descriptors

Cross References