EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X154DLC3EY
EPA CompTox	DTXSID60866381

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X154DLC3EY

EPA CompTox

DTXSID60866381


InChI Key	FWOMXAJIAWKNEQ-UHFFFAOYSA-N
Smiles	CCOc1cc(OCC)cc(OCCN(CC)CC)c1
InChI	InChI=1S/C16H27NO3/c1-5-17(6-2)9-10-20-16-12-14(18-7-3)11-15(13-16)19-8-4/h11-13H,5-10H2,1-4H3

InChI Key

FWOMXAJIAWKNEQ-UHFFFAOYSA-N

Smiles

CCOc1cc(OCC)cc(OCCN(CC)CC)c1

InChI

InChI=1S/C16H27NO3/c1-5-17(6-2)9-10-20-16-12-14(18-7-3)11-15(13-16)19-8-4/h11-13H,5-10H2,1-4H3

Property Name	Value
Molecular Formula	C16H27N1O3
Molecular Weight	281.2
AlogP	3.2
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	10.0
Polar Surface Area	30.93
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H27N1O3

Molecular Weight

281.2

AlogP

3.2

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

10.0

Polar Surface Area

30.93

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	54063-24-0
NORMAN SUSDAT
FDA SRS	X154DLC3EY

Resources

Reference

CAS NUMBER

54063-24-0

NORMAN SUSDAT

FDA SRS

X154DLC3EY

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

AMIFLOVERINE

Structure

Physicochemical Descriptors

Cross References