EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7G36N0292W
EPA CompTox	DTXSID7027259

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7G36N0292W

EPA CompTox

DTXSID7027259


InChI Key	LAQPNDIUHRHNCV-UHFFFAOYSA-N
Smiles	N#Cc1cc(ccc1)C#N
InChI	InChI=1S/C8H4N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H

InChI Key

LAQPNDIUHRHNCV-UHFFFAOYSA-N

Smiles

N#Cc1cc(ccc1)C#N

InChI

InChI=1S/C8H4N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H

Property Name	Value
Molecular Formula	C8H4N2
Molecular Weight	128.04
AlogP	1.43
Hydrogen Bond Acceptor	2.0
Polar Surface Area	47.58
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H4N2

Molecular Weight

128.04

AlogP

1.43

Hydrogen Bond Acceptor

2.0

Polar Surface Area

47.58

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	626-17-5
NORMAN SUSDAT
FDA SRS	7G36N0292W
PubChem	12276
ChemSpider	11773.0

Resources

Reference

CAS NUMBER

626-17-5

NORMAN SUSDAT

FDA SRS

7G36N0292W

PubChem

12276

ChemSpider

11773.0

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

1,3-BENZENEDICARBONITRILE

Structure

Physicochemical Descriptors

Cross References