EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	52ZEW2J4BG
EPA CompTox	DTXSID7042192

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

52ZEW2J4BG

EPA CompTox

DTXSID7042192


InChI Key	LPCGITYWEFRRFS-UHFFFAOYSA-N
Smiles	O=C1N(C(=O)c2ccccc12)c3cccc4ccccc34
InChI	InChI=1S/C18H11NO2/c20-17-14-9-3-4-10-15(14)18(21)19(17)16-11-5-7-12-6-1-2-8-13(12)16/h1-11H

InChI Key

LPCGITYWEFRRFS-UHFFFAOYSA-N

Smiles

O=C1N(C(=O)c2ccccc12)c3cccc4ccccc34

InChI

InChI=1S/C18H11NO2/c20-17-14-9-3-4-10-15(14)18(21)19(17)16-11-5-7-12-6-1-2-8-13(12)16/h1-11H

Property Name	Value
Molecular Formula	C18H11N1O2
Molecular Weight	273.08
AlogP	3.64
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	37.38
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H11N1O2

Molecular Weight

273.08

AlogP

3.64

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

37.38

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	5333-99-3
NORMAN SUSDAT
FDA SRS	52ZEW2J4BG

Resources

Reference

CAS NUMBER

5333-99-3

NORMAN SUSDAT

FDA SRS

52ZEW2J4BG

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

1H-ISOINDOLE-1,3(2H)-DIONE, 2-(1-NAPHTHALENYL)-

Structure

Physicochemical Descriptors

Cross References