EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PHU2A9F279
EPA CompTox	DTXSID0063947

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PHU2A9F279

EPA CompTox

DTXSID0063947


InChI Key	ISYIACJPZHHKAB-UHFFFAOYSA-N
Smiles	COc1ccc2cc(O)c(cc2c1)C(=O)Nc1c(C)cccc1
InChI	InChI=1S/C19H17NO3/c1-12-5-3-4-6-17(12)20-19(22)16-10-14-9-15(23-2)8-7-13(14)11-18(16)21/h3-11,21H,1-2H3,(H,20,22)

InChI Key

ISYIACJPZHHKAB-UHFFFAOYSA-N

Smiles

COc1ccc2cc(O)c(cc2c1)C(=O)Nc1c(C)cccc1

InChI

InChI=1S/C19H17NO3/c1-12-5-3-4-6-17(12)20-19(22)16-10-14-9-15(23-2)8-7-13(14)11-18(16)21/h3-11,21H,1-2H3,(H,20,22)

Property Name	Value
Molecular Formula	C19H17N1O3
Molecular Weight	307.12
AlogP	4.5
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

C19H17N1O3

Molecular Weight

307.12

AlogP

4.5

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	5538-57-8
NORMAN SUSDAT
FDA SRS	PHU2A9F279
PubChem	79669
ChemSpider	71969.0

Resources

Reference

CAS NUMBER

5538-57-8

NORMAN SUSDAT

FDA SRS

PHU2A9F279

PubChem

79669

ChemSpider

71969.0

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, 3-HYDROXY-7-METHOXY-N-(2-METHYLPHENYL)-

Structure

Physicochemical Descriptors

Cross References