EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W0FO382U28
EPA CompTox	DTXSID6025303

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W0FO382U28

EPA CompTox

DTXSID6025303


InChI Key	HXBFULVLSKAGSQ-UHFFFAOYNA-N
Smiles	CCCCC(CC)COCCC#N
InChI	InChI=1S/C11H21NO/c1-3-5-7-11(4-2)10-13-9-6-8-12/h11H,3-7,9-10H2,1-2H3/t11-/m0/s1

InChI Key

HXBFULVLSKAGSQ-UHFFFAOYNA-N

Smiles

CCCCC(CC)COCCC#N

InChI

InChI=1S/C11H21NO/c1-3-5-7-11(4-2)10-13-9-6-8-12/h11H,3-7,9-10H2,1-2H3/t11-/m0/s1

Property Name	Value
Molecular Formula	C11H21N1O1
Molecular Weight	183.16
AlogP	3.13
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	33.02
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H21N1O1

Molecular Weight

183.16

AlogP

3.13

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

33.02

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	10213-75-9
NORMAN SUSDAT
FDA SRS	W0FO382U28
ChemSpider	23416.0

Resources

Reference

CAS NUMBER

10213-75-9

NORMAN SUSDAT

FDA SRS

W0FO382U28

ChemSpider

23416.0

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-((2-ETHYLHEXYL)OXY)PROPIONITRILE

Structure

Physicochemical Descriptors

Cross References