EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9UNC3XG7WL
EPA CompTox	DTXSID7060758

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9UNC3XG7WL

EPA CompTox

DTXSID7060758


InChI Key	FUQCKESKNZBNOG-UHFFFAOYSA-N
Smiles	N#CCc1ccc(CC#N)cc1
InChI	InChI=1S/C10H8N2/c11-7-5-9-1-2-10(4-3-9)6-8-12/h1-4H,5-6H2

InChI Key

FUQCKESKNZBNOG-UHFFFAOYSA-N

Smiles

N#CCc1ccc(CC#N)cc1

InChI

InChI=1S/C10H8N2/c11-7-5-9-1-2-10(4-3-9)6-8-12/h1-4H,5-6H2

Property Name	Value
Molecular Formula	C10H8N2
Molecular Weight	156.07
AlogP	1.82
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	47.58
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H8N2

Molecular Weight

156.07

AlogP

1.82

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

47.58

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	622-75-3
NORMAN SUSDAT
FDA SRS	9UNC3XG7WL
PubChem	69327
ChemSpider	62536.0

Resources

Reference

CAS NUMBER

622-75-3

NORMAN SUSDAT

FDA SRS

9UNC3XG7WL

PubChem

69327

ChemSpider

62536.0

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

1,4-BENZENEDIACETONITRILE

Structure

Physicochemical Descriptors

Cross References