EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SM8SNU3AV3
EPA CompTox	DTXSID20160716

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SM8SNU3AV3

EPA CompTox

DTXSID20160716


InChI Key	SWVUWKUFMMUEDC-UHFFFAOYSA-N
Smiles	CC(C)N(CCCC#N)C(C)C
InChI	InChI=1S/C10H20N2/c1-9(2)12(10(3)4)8-6-5-7-11/h9-10H,5-6,8H2,1-4H3

InChI Key

SWVUWKUFMMUEDC-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C10H20N2/c1-9(2)12(10(3)4)8-6-5-7-11/h9-10H,5-6,8H2,1-4H3

Property Name	Value
Molecular Formula	C10H20N2
Molecular Weight	168.16
AlogP	2.41
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	27.03
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H20N2

Molecular Weight

168.16

AlogP

2.41

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

27.03

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	13858-50-9
NORMAN SUSDAT
FDA SRS	SM8SNU3AV3
PubChem	83775
ChemSpider	75596.0

Resources

Reference

CAS NUMBER

13858-50-9

NORMAN SUSDAT

FDA SRS

SM8SNU3AV3

PubChem

83775

ChemSpider

75596.0

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-DIISOPROPYLAMINOBUTYRONITRILE

Structure

Physicochemical Descriptors

Cross References