EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N3ZQ2NPW7W
EPA CompTox	DTXSID1063724

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N3ZQ2NPW7W

EPA CompTox

DTXSID1063724


InChI Key	COXPEQKIFMVQIO-UHFFFAOYSA-N
Smiles	COc1cc(Cl)c(C)cc1NC(=O)c1c(O)cc2ccccc2c1
InChI	InChI=1S/C19H16ClNO3/c1-11-7-16(18(24-2)10-15(11)20)21-19(23)14-8-12-5-3-4-6-13(12)9-17(14)22/h3-10,22H,1-2H3,(H,21,23)

InChI Key

COXPEQKIFMVQIO-UHFFFAOYSA-N

Smiles

COc1cc(Cl)c(C)cc1NC(=O)c1c(O)cc2ccccc2c1

InChI

InChI=1S/C19H16ClNO3/c1-11-7-16(18(24-2)10-15(11)20)21-19(23)14-8-12-5-3-4-6-13(12)9-17(14)22/h3-10,22H,1-2H3,(H,21,23)

Property Name	Value
Molecular Formula	C19H16Cl1N1O3
Molecular Weight	341.08
AlogP	5.15
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	62.05
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C19H16Cl1N1O3

Molecular Weight

341.08

AlogP

5.15

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

62.05

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	5165-81-1
NORMAN SUSDAT
FDA SRS	N3ZQ2NPW7W
PubChem	78844
ChemSpider	71179.0

Resources

Reference

CAS NUMBER

5165-81-1

NORMAN SUSDAT

FDA SRS

N3ZQ2NPW7W

PubChem

78844

ChemSpider

71179.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-NAPHTHALENECARBOXAMIDE, N-(4-CHLORO-2-METHOXY-5-METHYLPHENYL)-3-HYDROXY-

Structure

Physicochemical Descriptors

Cross References