EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4H79DGR3ZN
EPA CompTox	DTXSID40202965

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4H79DGR3ZN

EPA CompTox

DTXSID40202965


InChI Key	QDZUNLMIDBUULS-UHFFFAOYSA-N
Smiles	CCCCOc1ncnc2c1[nH]cn2
InChI	InChI=1S/C9H12N4O/c1-2-3-4-14-9-7-8(11-5-10-7)12-6-13-9/h5-6H,2-4H2,1H3,(H,10,11,12,13)

InChI Key

QDZUNLMIDBUULS-UHFFFAOYSA-N

Smiles

CCCCOc1ncnc2c1[nH]cn2

InChI

InChI=1S/C9H12N4O/c1-2-3-4-14-9-7-8(11-5-10-7)12-6-13-9/h5-6H,2-4H2,1H3,(H,10,11,12,13)

Property Name	Value
Molecular Formula	C9H12N4O1
Molecular Weight	192.1
AlogP	1.53
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	63.69
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H12N4O1

Molecular Weight

192.1

AlogP

1.53

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

63.69

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	5454-70-6
NORMAN SUSDAT
FDA SRS	4H79DGR3ZN
PubChem	79556
ChemSpider	71864.0

Resources

Reference

CAS NUMBER

5454-70-6

NORMAN SUSDAT

FDA SRS

4H79DGR3ZN

PubChem

79556

ChemSpider

71864.0

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

6-BUTOXY-1H-PURINE

Structure

Physicochemical Descriptors

Cross References