EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HF3D7F9VNP
EPA CompTox	DTXSID90202516

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HF3D7F9VNP

EPA CompTox

DTXSID90202516


InChI Key	VQPZLDJVFUXXGU-UHFFFAOYSA-N
Smiles	CCCCN(CCCC)CCCC#N
InChI	InChI=1S/C12H24N2/c1-3-5-10-14(11-6-4-2)12-8-7-9-13/h3-8,10-12H2,1-2H3

InChI Key

VQPZLDJVFUXXGU-UHFFFAOYSA-N

Smiles

CCCCN(CCCC)CCCC#N

InChI

InChI=1S/C12H24N2/c1-3-5-10-14(11-6-4-2)12-8-7-9-13/h3-8,10-12H2,1-2H3

Property Name	Value
Molecular Formula	C12H24N2
Molecular Weight	196.19
AlogP	3.19
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	27.03
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H24N2

Molecular Weight

196.19

AlogP

3.19

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

27.03

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	5417-24-3
NORMAN SUSDAT
FDA SRS	HF3D7F9VNP
PubChem	52348
ChemSpider	47337.0

Resources

Reference

CAS NUMBER

5417-24-3

NORMAN SUSDAT

FDA SRS

HF3D7F9VNP

PubChem

52348

ChemSpider

47337.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

4-(DIBUTYLAMINO)BUTYRONITRILE

Structure

Physicochemical Descriptors

Cross References