EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HP6DS2Q5U8
EPA CompTox	DTXSID00184374

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HP6DS2Q5U8

EPA CompTox

DTXSID00184374


InChI Key	BENSWQOUPJQWMU-UHFFFAOYSA-N
Smiles	N#Cc1ccc(C#N)c2c1cccc2
InChI	InChI=1S/C12H6N2/c13-7-9-5-6-10(8-14)12-4-2-1-3-11(9)12/h1-6H

InChI Key

BENSWQOUPJQWMU-UHFFFAOYSA-N

Smiles

N#Cc1ccc(C#N)c2c1cccc2

InChI

InChI=1S/C12H6N2/c13-7-9-5-6-10(8-14)12-4-2-1-3-11(9)12/h1-6H

Property Name	Value
Molecular Formula	C12H6N2
Molecular Weight	178.05
AlogP	2.58
Hydrogen Bond Acceptor	2.0
Polar Surface Area	47.58
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H6N2

Molecular Weight

178.05

AlogP

2.58

Hydrogen Bond Acceptor

2.0

Polar Surface Area

47.58

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	3029-30-9
NORMAN SUSDAT
FDA SRS	HP6DS2Q5U8
PubChem	76414
ChemSpider	68887.0

Resources

Reference

CAS NUMBER

3029-30-9

NORMAN SUSDAT

FDA SRS

HP6DS2Q5U8

PubChem

76414

ChemSpider

68887.0

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

NAPHTHALENE-1,4-DICARBONITRILE

Structure

Physicochemical Descriptors

Cross References