EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X5PZ3PU6AS
EPA CompTox	DTXSID8061056

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X5PZ3PU6AS

EPA CompTox

DTXSID8061056


InChI Key	MNXAOJGEPQJONJ-UHFFFAOYSA-N
Smiles	CCOc1ccc(NC2CCCCC2)cc1
InChI	InChI=1S/C14H21NO/c1-2-16-14-10-8-13(9-11-14)15-12-6-4-3-5-7-12/h8-12,15H,2-7H2,1H3

InChI Key

MNXAOJGEPQJONJ-UHFFFAOYSA-N

Smiles

CCOc1ccc(NC2CCCCC2)cc1

InChI

InChI=1S/C14H21NO/c1-2-16-14-10-8-13(9-11-14)15-12-6-4-3-5-7-12/h8-12,15H,2-7H2,1H3

Property Name	Value
Molecular Formula	C14H21N1O1
Molecular Weight	219.16
AlogP	3.83
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	21.26
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H21N1O1

Molecular Weight

219.16

AlogP

3.83

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

21.26

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	721-91-5
NORMAN SUSDAT
FDA SRS	X5PZ3PU6AS
PubChem	69759
ChemSpider	62958.0

Resources

Reference

CAS NUMBER

721-91-5

NORMAN SUSDAT

FDA SRS

X5PZ3PU6AS

PubChem

69759

ChemSpider

62958.0

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

N-CYCLOHEXYL-P-ETHOXYANILINE

Structure

Physicochemical Descriptors

Cross References