EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10240071

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10240071


InChI Key	UGSYXNDKIWVIRW-UHFFFAOYSA-N
Smiles	Nc1ccc(cc1)C(=O)c1cccc2ccccc12
InChI	InChI=1S/C17H13NO/c18-14-10-8-13(9-11-14)17(19)16-7-3-5-12-4-1-2-6-15(12)16/h1-11H,18H2

InChI Key

UGSYXNDKIWVIRW-UHFFFAOYSA-N

Smiles

Nc1ccc(cc1)C(=O)c1cccc2ccccc12

InChI

InChI=1S/C17H13NO/c18-14-10-8-13(9-11-14)17(19)16-7-3-5-12-4-1-2-6-15(12)16/h1-11H,18H2

Property Name	Value
Molecular Formula	C17H13N1O1
Molecular Weight	247.1
AlogP	3.65
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	43.09
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C17H13N1O1

Molecular Weight

247.1

AlogP

3.65

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

43.09

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	93980-65-5
NORMAN SUSDAT
PubChem	9992174
ChemSpider	4675693.0

Resources

Reference

CAS NUMBER

93980-65-5

NORMAN SUSDAT

PubChem

9992174

ChemSpider

4675693.0

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

(4-AMINOPHENYL)NAPHTHYLKETONE

Structure

Physicochemical Descriptors

Cross References