EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6L0860JBFE
EPA CompTox	DTXSID10879805

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6L0860JBFE

EPA CompTox

DTXSID10879805


InChI Key	YSVKKVUAUKQDBY-VXPUYCOJSA-N
Smiles	Cc1cc(ccc1N=Nc2ccc(N)cc2)N(CCO)CCO
InChI	InChI=1S/C17H22N4O2/c1-13-12-16(21(8-10-22)9-11-23)6-7-17(13)20-19-15-4-2-14(18)3-5-15/h2-7,12,22-23H,8-11,18H2,1H3

InChI Key

YSVKKVUAUKQDBY-VXPUYCOJSA-N

Smiles

Cc1cc(ccc1N=Nc2ccc(N)cc2)N(CCO)CCO

InChI

InChI=1S/C17H22N4O2/c1-13-12-16(21(8-10-22)9-11-23)6-7-17(13)20-19-15-4-2-14(18)3-5-15/h2-7,12,22-23H,8-11,18H2,1H3

Property Name	Value
Molecular Formula	C17H22N4O2
Molecular Weight	314.17
AlogP	2.78
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	94.44
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H22N4O2

Molecular Weight

314.17

AlogP

2.78

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

94.44

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	104226-21-3
NORMAN SUSDAT
FDA SRS	6L0860JBFE
ChemSpider	143609.0

Resources

Reference

CAS NUMBER

104226-21-3

NORMAN SUSDAT

FDA SRS

6L0860JBFE

ChemSpider

143609.0

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

HC YELLOW 7

Structure

Physicochemical Descriptors

Cross References