EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	18P44R839H
EPA CompTox	DTXSID00220524

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

18P44R839H

EPA CompTox

DTXSID00220524


InChI Key	PQKOSPVOQVXHCT-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCOc1ncccc1
InChI	InChI=1S/C17H29NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18-17/h11-12,14-15H,2-10,13,16H2,1H3

InChI Key

PQKOSPVOQVXHCT-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCOc1ncccc1

InChI

InChI=1S/C17H29NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18-17/h11-12,14-15H,2-10,13,16H2,1H3

Property Name	Value
Molecular Formula	C17H29N1O1
Molecular Weight	263.22
AlogP	5.38
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	12.0
Polar Surface Area	22.12
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C17H29N1O1

Molecular Weight

263.22

AlogP

5.38

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

12.0

Polar Surface Area

22.12

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	70289-09-7
NORMAN SUSDAT
FDA SRS	18P44R839H
PubChem	96440
ChemSpider	87061.0

Resources

Reference

CAS NUMBER

70289-09-7

NORMAN SUSDAT

FDA SRS

18P44R839H

PubChem

96440

ChemSpider

87061.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-(DODECYLOXY)PYRIDINE

Structure

Physicochemical Descriptors

Cross References