EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N51GQX0837
EPA CompTox	DTXSID0034227

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N51GQX0837

EPA CompTox

DTXSID0034227


InChI Key	QLHULAHOXSSASE-UHFFFAOYSA-N
Smiles	CCC(C)OC(=O)N1CCCCC1CCO
InChI	InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3

InChI Key

QLHULAHOXSSASE-UHFFFAOYSA-N

Smiles

CCC(C)OC(=O)N1CCCCC1CCO

InChI

InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3

Property Name	Value
Molecular Formula	C12H23N1O3
Molecular Weight	229.17
AlogP	2.16
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	49.77
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H23N1O3

Molecular Weight

229.17

AlogP

2.16

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

49.77

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	119515-38-7
NORMAN SUSDAT
FDA SRS	N51GQX0837
PubChem	125098
ChemSpider	111359.0

Resources

Reference

CAS NUMBER

119515-38-7

NORMAN SUSDAT

FDA SRS

N51GQX0837

PubChem

125098

ChemSpider

111359.0

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

ICARIDIN

Structure

Physicochemical Descriptors

Cross References