EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70216358

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70216358


InChI Key	SIYPIMGFUQHRFF-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCOC(=O)c1cccnc1
InChI	InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25-22(24)21-17-16-18-23-20-21/h16-18,20H,2-15,19H2,1H3

InChI Key

SIYPIMGFUQHRFF-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCOC(=O)c1cccnc1

InChI

InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25-22(24)21-17-16-18-23-20-21/h16-18,20H,2-15,19H2,1H3

Property Name	Value
Molecular Formula	C22H37N1O2
Molecular Weight	347.28
AlogP	6.72
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	16.0
Polar Surface Area	39.19
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C22H37N1O2

Molecular Weight

347.28

AlogP

6.72

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

16.0

Polar Surface Area

39.19

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	66170-39-6
NORMAN SUSDAT
PubChem	105313
ChemSpider	94996.0

Resources

Reference

CAS NUMBER

66170-39-6

NORMAN SUSDAT

PubChem

105313

ChemSpider

94996.0

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

HEXADECYL NICOTINATE

Structure

Physicochemical Descriptors

Cross References