EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40235218

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40235218


InChI Key	YAQKVHDUVGFABU-UHFFFAOYSA-N
Smiles	OCCN(CCO)c1nc(OCC=C)nc(OCC=C)n1
InChI	InChI=1S/C13H20N4O4/c1-3-9-20-12-14-11(17(5-7-18)6-8-19)15-13(16-12)21-10-4-2/h3-4,18-19H,1-2,5-10H2

InChI Key

YAQKVHDUVGFABU-UHFFFAOYSA-N

Smiles

OCCN(CCO)c1nc(OCC=C)nc(OCC=C)n1

InChI

InChI=1S/C13H20N4O4/c1-3-9-20-12-14-11(17(5-7-18)6-8-19)15-13(16-12)21-10-4-2/h3-4,18-19H,1-2,5-10H2

Property Name	Value
Molecular Formula	C13H20N4O4
Molecular Weight	296.15
AlogP	-0.21
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	100.83
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C13H20N4O4

Molecular Weight

296.15

AlogP

-0.21

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

100.83

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	85896-25-9
NORMAN SUSDAT
PubChem	53422711
ChemSpider	21165204.0

Resources

Reference

CAS NUMBER

85896-25-9

NORMAN SUSDAT

PubChem

53422711

ChemSpider

21165204.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2,2'-((4,6-BIS(ALLYLOXY)-1,3,5-TRIAZIN-2-YL)IMINO)BISETHANOL

Structure

Physicochemical Descriptors

Cross References