EcoDrugPlus


Synonyms	NSC-103003
Molecule Category	Free-form
UNII	3FK17S759N
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

NSC-103003

Molecule Category

Free-form

UNII

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	ZERVJPYNQLONEK-UHFFFAOYSA-N
Smiles	O=C1C=Cc2nccc3c4ccccc4n1c23
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=Cc2nccc3c4ccccc4n1c23

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	220.23
AlogP	2.89
Hydrogen Bond Acceptor	2.0
Polar Surface Area	34.89
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H8N2O

Molecular Weight

220.23

AlogP

2.89

Hydrogen Bond Acceptor

2.0

Polar Surface Area

34.89

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

17.0

Resources	Reference
ChEMBL	CHEMBL156897
FDA SRS	3FK17S759N
PubChem	97176
SureChEMBL	SCHEMBL1515412
ZINC	ZINC00898052

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

ZINC

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