EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2HN6WU4Q95
EPA CompTox	DTXSID0061747

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2HN6WU4Q95

EPA CompTox

DTXSID0061747


InChI Key	NXQNMVFWIRBUHX-UHFFFAOYSA-N
Smiles	N#CC(=C1CCC(=C(C#N)C#N)CC1)C#N
InChI	InChI=1S/C12H8N4/c13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16/h1-4H2

InChI Key

NXQNMVFWIRBUHX-UHFFFAOYSA-N

Smiles

N#CC(=C1CCC(=C(C#N)C#N)CC1)C#N

InChI

InChI=1S/C12H8N4/c13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16/h1-4H2

Property Name	Value
Molecular Formula	C12H8N4
Molecular Weight	208.07
AlogP	2.25
Hydrogen Bond Acceptor	4.0
Polar Surface Area	95.16
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H8N4

Molecular Weight

208.07

AlogP

2.25

Hydrogen Bond Acceptor

4.0

Polar Surface Area

95.16

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	1518-15-6
NORMAN SUSDAT
FDA SRS	2HN6WU4Q95
PubChem	73696
ChemSpider	66341.0

Resources

Reference

CAS NUMBER

1518-15-6

NORMAN SUSDAT

FDA SRS

2HN6WU4Q95

PubChem

73696

ChemSpider

66341.0

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

PROPANEDINITRILE, 2,2'-(1,4-CYCLOHEXANEDIYLIDENE)BIS-

Structure

Physicochemical Descriptors

Cross References