EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V62X9VZR3X
EPA CompTox	DTXSID00239499

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V62X9VZR3X

EPA CompTox

DTXSID00239499


InChI Key	IJTRRVLQJZAJCB-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCOCCOCCCN
InChI	InChI=1S/C17H37NO2/c1-2-3-4-5-6-7-8-9-10-11-14-19-16-17-20-15-12-13-18/h2-18H2,1H3

InChI Key

IJTRRVLQJZAJCB-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCOCCOCCCN

InChI

InChI=1S/C17H37NO2/c1-2-3-4-5-6-7-8-9-10-11-14-19-16-17-20-15-12-13-18/h2-18H2,1H3

Property Name	Value
Molecular Formula	C17H37N1O2
Molecular Weight	287.28
AlogP	4.29
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	17.0
Polar Surface Area	44.48
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C17H37N1O2

Molecular Weight

287.28

AlogP

4.29

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

17.0

Polar Surface Area

44.48

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	93658-67-4
NORMAN SUSDAT
FDA SRS	V62X9VZR3X
PubChem	3022159
ChemSpider	2288732.0

Resources

Reference

CAS NUMBER

93658-67-4

NORMAN SUSDAT

FDA SRS

V62X9VZR3X

PubChem

3022159

ChemSpider

2288732.0

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-(DODECYLOXY)ETHOXY)PROPYLAMINE

Structure

Physicochemical Descriptors

Cross References