EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	3FK17S759N
EPA CompTox	DTXSID40197322

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

3FK17S759N

EPA CompTox

DTXSID40197322


InChI Key	ZERVJPYNQLONEK-UHFFFAOYSA-N
Smiles	O=C1C=CC2=NC=CC3=C2N1C1=CC=CC=C31
InChI	InChI=1S/C14H8N2O/c17-13-6-5-11-14-10(7-8-15-11)9-3-1-2-4-12(9)16(13)14/h1-8H

InChI Key

ZERVJPYNQLONEK-UHFFFAOYSA-N

Smiles

O=C1C=CC2=NC=CC3=C2N1C1=CC=CC=C31

InChI

InChI=1S/C14H8N2O/c17-13-6-5-11-14-10(7-8-15-11)9-3-1-2-4-12(9)16(13)14/h1-8H

Property Name	Value
Molecular Formula	C14H8N2O
Molecular Weight	220.06
AlogP	2.44
Hydrogen Bond Acceptor	3.0
Polar Surface Area	34.37
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H8N2O

Molecular Weight

220.06

AlogP

2.44

Hydrogen Bond Acceptor

3.0

Polar Surface Area

34.37

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	479-43-6
NORMAN SUSDAT
FDA SRS	3FK17S759N
PubChem	97176
ChemSpider	87712.0

Resources

Reference

CAS NUMBER

479-43-6

NORMAN SUSDAT

FDA SRS

3FK17S759N

PubChem

97176

ChemSpider

87712.0

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

CANTHIN-6-ONE

Structure

Physicochemical Descriptors

Cross References