EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8068547

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8068547


InChI Key	BKJNOOATZWQVDU-UHFFFAOYSA-N
Smiles	Nc1c(O)cc(C#N)c2c1cccc2
InChI	InChI=1S/C11H8N2O/c12-6-7-5-10(14)11(13)9-4-2-1-3-8(7)9/h1-5,14H,13H2

InChI Key

BKJNOOATZWQVDU-UHFFFAOYSA-N

Smiles

Nc1c(O)cc(C#N)c2c1cccc2

InChI

InChI=1S/C11H8N2O/c12-6-7-5-10(14)11(13)9-4-2-1-3-8(7)9/h1-5,14H,13H2

Property Name	Value
Molecular Formula	C11H8N2O1
Molecular Weight	184.06
AlogP	2.0
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Polar Surface Area	70.04
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H8N2O1

Molecular Weight

184.06

AlogP

2.0

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Polar Surface Area

70.04

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	50380-74-0
NORMAN SUSDAT
PubChem	170839
ChemSpider	149361.0

Resources

Reference

CAS NUMBER

50380-74-0

NORMAN SUSDAT

PubChem

170839

ChemSpider

149361.0

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-AMINO-4-CYANO-2-NAPHTHOL

Structure

Physicochemical Descriptors

Cross References