EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LKD3T9KQ74
EPA CompTox	DTXSID8034746

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LKD3T9KQ74

EPA CompTox

DTXSID8034746


InChI Key	XPGDDCOXMUFUCB-UHFFFAOYSA-N
Smiles	CCC(CN1CCOCC1)(CN1CCOCC1)[N+]([O-])=O
InChI	InChI=1S/C13H25N3O4/c1-2-13(16(17)18,11-14-3-7-19-8-4-14)12-15-5-9-20-10-6-15/h2-12H2,1H3

InChI Key

XPGDDCOXMUFUCB-UHFFFAOYSA-N

Smiles

CCC(CN1CCOCC1)(CN1CCOCC1)[N+]([O-])=O

InChI

InChI=1S/C13H25N3O4/c1-2-13(16(17)18,11-14-3-7-19-8-4-14)12-15-5-9-20-10-6-15/h2-12H2,1H3

Property Name	Value
Molecular Formula	C13H25N3O4
Molecular Weight	287.18
AlogP	0.08
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	68.08
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C13H25N3O4

Molecular Weight

287.18

AlogP

0.08

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

68.08

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	1854-23-5
NORMAN SUSDAT
FDA SRS	LKD3T9KQ74
PubChem	61279
ChemSpider	55218.0

Resources

Reference

CAS NUMBER

1854-23-5

NORMAN SUSDAT

FDA SRS

LKD3T9KQ74

PubChem

61279

ChemSpider

55218.0

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

4,4'-(2-ETHYL-2-NITROTRIMETHYLENE)DIMORPHOLINE

Structure

Physicochemical Descriptors

Cross References