EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	IG2442S013
EPA CompTox	DTXSID90170221

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

IG2442S013

EPA CompTox

DTXSID90170221


InChI Key	KHVVROKBGPRWFA-UHFFFAOYSA-N
Smiles	CC1=CC(=O)Oc2cc(OCCN3CCOCC3)cc(OCCN4CCOCC4)c12
InChI	InChI=1S/C22H30N2O6/c1-17-14-21(25)30-20-16-18(28-12-6-23-2-8-26-9-3-23)15-19(22(17)20)29-13-7-24-4-10-27-11-5-24/h14-16H,2-13H2,1H3

InChI Key

KHVVROKBGPRWFA-UHFFFAOYSA-N

Smiles

CC1=CC(=O)Oc2cc(OCCN3CCOCC3)cc(OCCN4CCOCC4)c12

InChI

InChI=1S/C22H30N2O6/c1-17-14-21(25)30-20-16-18(28-12-6-23-2-8-26-9-3-23)15-19(22(17)20)29-13-7-24-4-10-27-11-5-24/h14-16H,2-13H2,1H3

Property Name	Value
Molecular Formula	C22H30N2O6
Molecular Weight	418.21
AlogP	1.52
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	8.0
Polar Surface Area	73.61
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C22H30N2O6

Molecular Weight

418.21

AlogP

1.52

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

8.0

Polar Surface Area

73.61

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	17692-56-7
NORMAN SUSDAT
FDA SRS	IG2442S013

Resources

Reference

CAS NUMBER

17692-56-7

NORMAN SUSDAT

FDA SRS

IG2442S013

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

MOXICOUMONE

Structure

Physicochemical Descriptors

Cross References