EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P7ZKR3J9YZ
EPA CompTox	DTXSID20171322

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P7ZKR3J9YZ

EPA CompTox

DTXSID20171322


InChI Key	PBVHCWSPPOGLNA-UHFFFAOYSA-N
Smiles	O=C(Nc1cc2ccccc2cc1)c1ccccc1
InChI	InChI=1S/C17H13NO/c19-17(14-7-2-1-3-8-14)18-16-11-10-13-6-4-5-9-15(13)12-16/h1-12H,(H,18,19)

InChI Key

PBVHCWSPPOGLNA-UHFFFAOYSA-N

Smiles

O=C(Nc1cc2ccccc2cc1)c1ccccc1

InChI

InChI=1S/C17H13NO/c19-17(14-7-2-1-3-8-14)18-16-11-10-13-6-4-5-9-15(13)12-16/h1-12H,(H,18,19)

Property Name	Value
Molecular Formula	C17H13N1O1
Molecular Weight	247.1
AlogP	4.48
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	32.59
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C17H13N1O1

Molecular Weight

247.1

AlogP

4.48

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

32.59

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	18271-22-2
NORMAN SUSDAT
FDA SRS	P7ZKR3J9YZ
PubChem	87540
ChemSpider	78971.0

Resources

Reference

CAS NUMBER

18271-22-2

NORMAN SUSDAT

FDA SRS

P7ZKR3J9YZ

PubChem

87540

ChemSpider

78971.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

N-2-NAPHTHYLBENZAMIDE

Structure

Physicochemical Descriptors

Cross References