EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WK8CQ234ED
EPA CompTox	DTXSID80198959

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WK8CQ234ED

EPA CompTox

DTXSID80198959


InChI Key	AEXUAOSTRZAKRT-UHFFFAOYSA-N
Smiles	CC(C)CCOC(=O)c1cccnc1
InChI	InChI=1S/C11H15NO2/c1-9(2)5-7-14-11(13)10-4-3-6-12-8-10/h3-4,6,8-9H,5,7H2,1-2H3

InChI Key

AEXUAOSTRZAKRT-UHFFFAOYSA-N

Smiles

CC(C)CCOC(=O)c1cccnc1

InChI

InChI=1S/C11H15NO2/c1-9(2)5-7-14-11(13)10-4-3-6-12-8-10/h3-4,6,8-9H,5,7H2,1-2H3

Property Name	Value
Molecular Formula	C11H15N1O2
Molecular Weight	193.11
AlogP	2.28
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	39.19
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H15N1O2

Molecular Weight

193.11

AlogP

2.28

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

39.19

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	50917-69-6
NORMAN SUSDAT
FDA SRS	WK8CQ234ED
PubChem	580086
ChemSpider	504233.0

Resources

Reference

CAS NUMBER

50917-69-6

NORMAN SUSDAT

FDA SRS

WK8CQ234ED

PubChem

580086

ChemSpider

504233.0

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

ISOPENTYL NICOTINATE

Structure

Physicochemical Descriptors

Cross References