EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z6I7X5PELK

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z6I7X5PELK


InChI Key	XGCBETZGOIOAKF-UHFFFAOYSA-N
Smiles	CCC1(O)CCN2CCc3ccc(C)cc3C2C1
InChI	InChI=1S/C16H23NO/c1-3-16(18)7-9-17-8-6-13-5-4-12(2)10-14(13)15(17)11-16/h4-5,10,15,18H,3,6-9,11H2,1-2H3

InChI Key

XGCBETZGOIOAKF-UHFFFAOYSA-N

Smiles

CCC1(O)CCN2CCc3ccc(C)cc3C2C1

InChI

InChI=1S/C16H23NO/c1-3-16(18)7-9-17-8-6-13-5-4-12(2)10-14(13)15(17)11-16/h4-5,10,15,18H,3,6-9,11H2,1-2H3

Property Name	Value
Molecular Formula	C16H23N1O1
Molecular Weight	245.18
AlogP	2.83
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	23.47
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C16H23N1O1

Molecular Weight

245.18

AlogP

2.83

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

23.47

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	6187-50-4
NORMAN SUSDAT
FDA SRS	Z6I7X5PELK

Resources

Reference

CAS NUMBER

6187-50-4

NORMAN SUSDAT

FDA SRS

Z6I7X5PELK

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

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Structure

Physicochemical Descriptors

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