EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Free-form
UNII	116XMU2GHK
EPA CompTox	DTXSID0026125

Keyword(s):

Food Contact Chemicals ; Plastic additives

Molecule Category

Free-form

UNII

116XMU2GHK

EPA CompTox

DTXSID0026125


InChI Key	ZVQXQPNJHRNGID-UHFFFAOYSA-N
Smiles	CC(C)(C#N)C(C)(C)C#N
InChI	InChI=1S/C8H12N2/c1-7(2,5-9)8(3,4)6-10/h1-4H3

InChI Key

ZVQXQPNJHRNGID-UHFFFAOYSA-N

Smiles

CC(C)(C#N)C(C)(C)C#N

InChI

InChI=1S/C8H12N2/c1-7(2,5-9)8(3,4)6-10/h1-4H3

Property Name	Value
Molecular Formula	C8H12N2
Molecular Weight	136.1
AlogP	2.09
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	47.58
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H12N2

Molecular Weight

136.1

AlogP

2.09

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

47.58

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	3333-52-6
NORMAN SUSDAT
FDA SRS	116XMU2GHK
PubChem	18745
ChemSpider	17700.0

Resources

Reference

CAS NUMBER

3333-52-6

NORMAN SUSDAT

FDA SRS

116XMU2GHK

PubChem

18745

ChemSpider

17700.0

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

TETRAMETHYLSUCCINONITRILE

Structure

Physicochemical Descriptors

Cross References