EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QXZ17SDD9L
EPA CompTox	DTXSID7047697

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QXZ17SDD9L

EPA CompTox

DTXSID7047697


InChI Key	YJFCKXVXEKHSEC-UHFFFAOYSA-N
Smiles	Nc1c(cccc1)C(=O)Oc1ccc2ccccc2c1
InChI	InChI=1S/C17H13NO2/c18-16-8-4-3-7-15(16)17(19)20-14-10-9-12-5-1-2-6-13(12)11-14/h1-11H,18H2

InChI Key

YJFCKXVXEKHSEC-UHFFFAOYSA-N

Smiles

Nc1c(cccc1)C(=O)Oc1ccc2ccccc2c1

InChI

InChI=1S/C17H13NO2/c18-16-8-4-3-7-15(16)17(19)20-14-10-9-12-5-1-2-6-13(12)11-14/h1-11H,18H2

Property Name	Value
Molecular Formula	C17H13N1O2
Molecular Weight	263.09
AlogP	3.64
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	52.32
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C17H13N1O2

Molecular Weight

263.09

AlogP

3.64

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

52.32

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	63449-68-3
NORMAN SUSDAT
FDA SRS	QXZ17SDD9L
PubChem	62217
ChemSpider	56029.0

Resources

Reference

CAS NUMBER

63449-68-3

NORMAN SUSDAT

FDA SRS

QXZ17SDD9L

PubChem

62217

ChemSpider

56029.0

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

NAPHTHALEN-2-YL 2-AMINOBENZOATE

Structure

Physicochemical Descriptors

Cross References