EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C5CL9U2GZY
EPA CompTox	DTXSID30212856

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C5CL9U2GZY

EPA CompTox

DTXSID30212856


InChI Key	KSEPMOMKAQKOSM-UHFFFAOYSA-N
Smiles	Nc1c2C(=O)c3c(cccc3)c2ccc1
InChI	InChI=1S/C13H9NO/c14-11-7-3-6-9-8-4-1-2-5-10(8)13(15)12(9)11/h1-7H,14H2

InChI Key

KSEPMOMKAQKOSM-UHFFFAOYSA-N

Smiles

Nc1c2C(=O)c3c(cccc3)c2ccc1

InChI

InChI=1S/C13H9NO/c14-11-7-3-6-9-8-4-1-2-5-10(8)13(15)12(9)11/h1-7H,14H2

Property Name	Value
Molecular Formula	C13H9N1O1
Molecular Weight	195.07
AlogP	2.48
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	43.09
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H9N1O1

Molecular Weight

195.07

AlogP

2.48

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

43.09

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	6344-62-3
NORMAN SUSDAT
FDA SRS	C5CL9U2GZY
PubChem	80664
ChemSpider	17336.0

Resources

Reference

CAS NUMBER

6344-62-3

NORMAN SUSDAT

FDA SRS

C5CL9U2GZY

PubChem

80664

ChemSpider

17336.0

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

1-AMINOFLUOREN-9-ONE

Structure

Physicochemical Descriptors

Cross References