EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZN9R2FDM57
EPA CompTox	DTXSID9059676

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZN9R2FDM57

EPA CompTox

DTXSID9059676


InChI Key	WWXPGBMLOCYWLD-UHFFFAOYSA-N
Smiles	COc1ccc(Cl)cc1NC(=O)c1c(O)cc2ccccc2c1
InChI	InChI=1S/C18H14ClNO3/c1-23-17-7-6-13(19)10-15(17)20-18(22)14-8-11-4-2-3-5-12(11)9-16(14)21/h2-10,21H,1H3,(H,20,22)

InChI Key

WWXPGBMLOCYWLD-UHFFFAOYSA-N

Smiles

COc1ccc(Cl)cc1NC(=O)c1c(O)cc2ccccc2c1

InChI

InChI=1S/C18H14ClNO3/c1-23-17-7-6-13(19)10-15(17)20-18(22)14-8-11-4-2-3-5-12(11)9-16(14)21/h2-10,21H,1H3,(H,20,22)

Property Name	Value
Molecular Formula	C18H14Cl1N1O3
Molecular Weight	327.07
AlogP	4.84
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	62.05
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H14Cl1N1O3

Molecular Weight

327.07

AlogP

4.84

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

62.05

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	137-52-0
NORMAN SUSDAT
FDA SRS	ZN9R2FDM57
PubChem	67305
ChemSpider	60637.0

Resources

Reference

CAS NUMBER

137-52-0

NORMAN SUSDAT

FDA SRS

ZN9R2FDM57

PubChem

67305

ChemSpider

60637.0

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-(5-CHLORO-2-METHOXYPHENYL)-3-HYDROXY-

Structure

Physicochemical Descriptors

Cross References