EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZKE4MT86VP
EPA CompTox	DTXSID20170517

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZKE4MT86VP

EPA CompTox

DTXSID20170517


InChI Key	BMLKPGJBYUTIHT-UHFFFAOYSA-N
Smiles	CCOc1c2[nH]cnc2ncn1
InChI	InChI=1S/C7H8N4O/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11)

InChI Key

BMLKPGJBYUTIHT-UHFFFAOYSA-N

Smiles

CCOc1c2[nH]cnc2ncn1

InChI

InChI=1S/C7H8N4O/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11)

Property Name	Value
Molecular Formula	C7H8N4O1
Molecular Weight	164.07
AlogP	0.75
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	63.69
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H8N4O1

Molecular Weight

164.07

AlogP

0.75

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

63.69

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	17861-06-2
NORMAN SUSDAT
FDA SRS	ZKE4MT86VP
PubChem	87338
ChemSpider	78782.0

Resources

Reference

CAS NUMBER

17861-06-2

NORMAN SUSDAT

FDA SRS

ZKE4MT86VP

PubChem

87338

ChemSpider

78782.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1H-PURINE, 6-ETHOXY- (9CI)

Structure

Physicochemical Descriptors

Cross References