EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S3UB8K4YYS
EPA CompTox	DTXSID2024119

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S3UB8K4YYS

EPA CompTox

DTXSID2024119


InChI Key	QTDRLOKFLJJHTG-UHFFFAOYSA-N
Smiles	CON(C1CCCCC1)C(=O)c1cc(C)oc1C
InChI	InChI=1S/C14H21NO3/c1-10-9-13(11(2)18-10)14(16)15(17-3)12-7-5-4-6-8-12/h9,12H,4-8H2,1-3H3

InChI Key

QTDRLOKFLJJHTG-UHFFFAOYSA-N

Smiles

CON(C1CCCCC1)C(=O)c1cc(C)oc1C

InChI

InChI=1S/C14H21NO3/c1-10-9-13(11(2)18-10)14(16)15(17-3)12-7-5-4-6-8-12/h9,12H,4-8H2,1-3H3

Property Name	Value
Molecular Formula	C14H21N1O3
Molecular Weight	251.15
AlogP	3.23
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	42.68
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H21N1O3

Molecular Weight

251.15

AlogP

3.23

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

42.68

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	60568-05-0
NORMAN SUSDAT
FDA SRS	S3UB8K4YYS
PubChem	43359
ChemSpider	39512.0

Resources

Reference

CAS NUMBER

60568-05-0

NORMAN SUSDAT

FDA SRS

S3UB8K4YYS

PubChem

43359

ChemSpider

39512.0

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

FURMECYCLOX

Structure

Physicochemical Descriptors

Cross References