EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B66LVG7MQ2
EPA CompTox	DTXSID80207434

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B66LVG7MQ2

EPA CompTox

DTXSID80207434


InChI Key	LUSIZUFVMKYWGX-UHFFFAOYSA-N
Smiles	Nc1c2ccccc2c(cc1)C#N
InChI	InChI=1S/C11H8N2/c12-7-8-5-6-11(13)10-4-2-1-3-9(8)10/h1-6H,13H2

InChI Key

LUSIZUFVMKYWGX-UHFFFAOYSA-N

Smiles

Nc1c2ccccc2c(cc1)C#N

InChI

InChI=1S/C11H8N2/c12-7-8-5-6-11(13)10-4-2-1-3-9(8)10/h1-6H,13H2

Property Name	Value
Molecular Formula	C11H8N2
Molecular Weight	168.07
AlogP	2.29
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	49.81
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H8N2

Molecular Weight

168.07

AlogP

2.29

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

49.81

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	58728-64-6
NORMAN SUSDAT
FDA SRS	B66LVG7MQ2
PubChem	42828
ChemSpider	39064.0

Resources

Reference

CAS NUMBER

58728-64-6

NORMAN SUSDAT

FDA SRS

B66LVG7MQ2

PubChem

42828

ChemSpider

39064.0

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-NAPHTHALENECARBONITRILE, 4-AMINO-

Structure

Physicochemical Descriptors

Cross References