EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AU3RJ3JC6L
EPA CompTox	DTXSID90203760

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AU3RJ3JC6L

EPA CompTox

DTXSID90203760


InChI Key	ANNMVJZJFWYKHV-UHFFFAOYSA-N
Smiles	OCCNc1nc(OCC=C)nc(OCC=C)n1
InChI	InChI=1S/C11H16N4O3/c1-3-7-17-10-13-9(12-5-6-16)14-11(15-10)18-8-4-2/h3-4,16H,1-2,5-8H2,(H,12,13,14,15)

InChI Key

ANNMVJZJFWYKHV-UHFFFAOYSA-N

Smiles

OCCNc1nc(OCC=C)nc(OCC=C)n1

InChI

InChI=1S/C11H16N4O3/c1-3-7-17-10-13-9(12-5-6-16)14-11(15-10)18-8-4-2/h3-4,16H,1-2,5-8H2,(H,12,13,14,15)

Property Name	Value
Molecular Formula	C11H16N4O3
Molecular Weight	252.12
AlogP	-0.17
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	92.62
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C11H16N4O3

Molecular Weight

252.12

AlogP

-0.17

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

92.62

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	55250-85-6
NORMAN SUSDAT
FDA SRS	AU3RJ3JC6L
PubChem	6453153
ChemSpider	4955546.0

Resources

Reference

CAS NUMBER

55250-85-6

NORMAN SUSDAT

FDA SRS

AU3RJ3JC6L

PubChem

6453153

ChemSpider

4955546.0

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-((4,6-BIS(ALLYLOXY)-1,3,5-TRIAZIN-2-YL)AMINO)ETHANOL

Structure

Physicochemical Descriptors

Cross References