EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	IE1KS30UFL
EPA CompTox	DTXSID6059655

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

IE1KS30UFL

EPA CompTox

DTXSID6059655


InChI Key	PMYDPQQPEAYXKD-UHFFFAOYSA-N
Smiles	Oc1c(cc2ccccc2c1)C(=O)Nc1ccc2ccccc2c1
InChI	InChI=1S/C21H15NO2/c23-20-13-17-8-4-3-7-16(17)12-19(20)21(24)22-18-10-9-14-5-1-2-6-15(14)11-18/h1-13,23H,(H,22,24)

InChI Key

PMYDPQQPEAYXKD-UHFFFAOYSA-N

Smiles

Oc1c(cc2ccccc2c1)C(=O)Nc1ccc2ccccc2c1

InChI

InChI=1S/C21H15NO2/c23-20-13-17-8-4-3-7-16(17)12-19(20)21(24)22-18-10-9-14-5-1-2-6-15(14)11-18/h1-13,23H,(H,22,24)

Property Name	Value
Molecular Formula	C21H15N1O2
Molecular Weight	313.11
AlogP	5.33
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	52.82
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H15N1O2

Molecular Weight

313.11

AlogP

5.33

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

52.82

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	135-64-8
NORMAN SUSDAT
FDA SRS	IE1KS30UFL
PubChem	67276
ChemSpider	60608.0

Resources

Reference

CAS NUMBER

135-64-8

NORMAN SUSDAT

FDA SRS

IE1KS30UFL

PubChem

67276

ChemSpider

60608.0

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-N-2-NAPHTHALENYL-

Structure

Physicochemical Descriptors

Cross References