EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U6LC972ZT7
EPA CompTox	DTXSID20170198

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U6LC972ZT7

EPA CompTox

DTXSID20170198


InChI Key	FEPOSCQQECTWHH-UHFFFAOYSA-N
Smiles	CCCCCCCCCCOC(=O)CC#N
InChI	InChI=1S/C13H23NO2/c1-2-3-4-5-6-7-8-9-12-16-13(15)10-11-14/h2-10,12H2,1H3

InChI Key

FEPOSCQQECTWHH-UHFFFAOYSA-N

Smiles

CCCCCCCCCCOC(=O)CC#N

InChI

InChI=1S/C13H23NO2/c1-2-3-4-5-6-7-8-9-12-16-13(15)10-11-14/h2-10,12H2,1H3

Property Name	Value
Molecular Formula	C13H23N1O2
Molecular Weight	225.17
AlogP	3.58
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	10.0
Polar Surface Area	50.09
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H23N1O2

Molecular Weight

225.17

AlogP

3.58

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

10.0

Polar Surface Area

50.09

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	17686-43-0
NORMAN SUSDAT
FDA SRS	U6LC972ZT7
PubChem	87237
ChemSpider	78694.0

Resources

Reference

CAS NUMBER

17686-43-0

NORMAN SUSDAT

FDA SRS

U6LC972ZT7

PubChem

87237

ChemSpider

78694.0

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

DECYL CYANOACETATE

Structure

Physicochemical Descriptors

Cross References