EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EJX3MSL725
EPA CompTox	DTXSID4025612

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EJX3MSL725

EPA CompTox

DTXSID4025612


InChI Key	FPPLREPCQJZDAQ-UHFFFAOYSA-N
Smiles	CC(CCC#N)C#N
InChI	InChI=1S/C6H8N2/c1-6(5-8)3-2-4-7/h6H,2-3H2,1H3

InChI Key

FPPLREPCQJZDAQ-UHFFFAOYSA-N

Smiles

CC(CCC#N)C#N

InChI

InChI=1S/C6H8N2/c1-6(5-8)3-2-4-7/h6H,2-3H2,1H3

Property Name	Value
Molecular Formula	C6H8N2
Molecular Weight	108.07
AlogP	1.45
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	47.58
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C6H8N2

Molecular Weight

108.07

AlogP

1.45

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

47.58

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	4553-62-2
NORMAN SUSDAT
FDA SRS	EJX3MSL725
PubChem	20686
ChemSpider	19482.0

Resources

Reference

CAS NUMBER

4553-62-2

NORMAN SUSDAT

FDA SRS

EJX3MSL725

PubChem

20686

ChemSpider

19482.0

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

2-METHYLPENTANEDINITRILE

Structure

Physicochemical Descriptors

Cross References