EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	FTRQZXKIDLZWRS-UHFFFAOYSA-N
Smiles	CC(CC#N)CC(C)(C)C#N
InChI	InChI=1S/C9H14N2/c1-8(4-5-10)6-9(2,3)7-11/h8H,4,6H2,1-3H3

InChI Key

FTRQZXKIDLZWRS-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C9H14N2/c1-8(4-5-10)6-9(2,3)7-11/h8H,4,6H2,1-3H3

Property Name	Value
Molecular Formula	C9H14N2
Molecular Weight	150.12
AlogP	2.48
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	47.58
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H14N2

Molecular Weight

150.12

AlogP

2.48

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

47.58

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	84713-17-7
NORMAN SUSDAT
PubChem	59281697
ChemSpider	9770191.0

Resources

Reference

CAS NUMBER

84713-17-7

NORMAN SUSDAT

PubChem

59281697

ChemSpider

9770191.0

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...

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Last update: Monday, 3 November 2025

2,2,4-TRIMETHYLHEXANEDINITRILE

Structure

Physicochemical Descriptors

Cross References