EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GZ6NHZ8B5C
EPA CompTox	DTXSID30234098

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GZ6NHZ8B5C

EPA CompTox

DTXSID30234098


InChI Key	QFNMALAPRQGEBL-UHFFFAOYSA-N
Smiles	OCC(CO)(COCNC(=O)C=C)COCNC(=O)C=C
InChI	InChI=1S/C13H22N2O6/c1-3-11(18)14-9-20-7-13(5-16,6-17)8-21-10-15-12(19)4-2/h3-4,16-17H,1-2,5-10H2,(H,14,18)(H,15,19)

InChI Key

QFNMALAPRQGEBL-UHFFFAOYSA-N

Smiles

OCC(CO)(COCNC(=O)C=C)COCNC(=O)C=C

InChI

InChI=1S/C13H22N2O6/c1-3-11(18)14-9-20-7-13(5-16,6-17)8-21-10-15-12(19)4-2/h3-4,16-17H,1-2,5-10H2,(H,14,18)(H,15,19)

Property Name	Value
Molecular Formula	C13H22N2O6
Molecular Weight	302.15
AlogP	0.19
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	12.0
Polar Surface Area	124.1
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C13H22N2O6

Molecular Weight

302.15

AlogP

0.19

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

12.0

Polar Surface Area

124.1

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	85030-50-8
NORMAN SUSDAT
FDA SRS	GZ6NHZ8B5C
PubChem	44150426
ChemSpider	21164551.0

Resources

Reference

CAS NUMBER

85030-50-8

NORMAN SUSDAT

FDA SRS

GZ6NHZ8B5C

PubChem

44150426

ChemSpider

21164551.0

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,N'-((2,2-BIS(HYDROXYMETHYL)-1,3-PROPANEDIYL)BIS(OXYMETHYLENE))BIS(ACRYLAMIDE)

Structure

Physicochemical Descriptors

Cross References