EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6UF63IQW5X
EPA CompTox	DTXSID80183704

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6UF63IQW5X

EPA CompTox

DTXSID80183704


InChI Key	AFXXFNVAHYRPIZ-UHFFFAOYSA-N
Smiles	CCCCCCCCNCCC#N
InChI	InChI=1S/C11H22N2/c1-2-3-4-5-6-7-10-13-11-8-9-12/h13H,2-8,10-11H2,1H3

InChI Key

AFXXFNVAHYRPIZ-UHFFFAOYSA-N

Smiles

CCCCCCCCNCCC#N

InChI

InChI=1S/C11H22N2/c1-2-3-4-5-6-7-10-13-11-8-9-12/h13H,2-8,10-11H2,1H3

Property Name	Value
Molecular Formula	C11H22N2
Molecular Weight	182.18
AlogP	2.85
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	35.82
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H22N2

Molecular Weight

182.18

AlogP

2.85

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

35.82

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	29504-89-0
NORMAN SUSDAT
FDA SRS	6UF63IQW5X
PubChem	122399
ChemSpider	109133.0

Resources

Reference

CAS NUMBER

29504-89-0

NORMAN SUSDAT

FDA SRS

6UF63IQW5X

PubChem

122399

ChemSpider

109133.0

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

3-(OCTYLAMINO)PROPIONONITRILE

Structure

Physicochemical Descriptors

Cross References