EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8B3QVG57UT
EPA CompTox	DTXSID20210942

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8B3QVG57UT

EPA CompTox

DTXSID20210942


InChI Key	GRARGPNNDYLUGL-UHFFFAOYSA-N
Smiles	Nc1nc(Cl)nc(Oc2ccccc2O)n1
InChI	InChI=1S/C9H7ClN4O2/c10-7-12-8(11)14-9(13-7)16-6-4-2-1-3-5(6)15/h1-4,15H,(H2,11,12,13,14)

InChI Key

GRARGPNNDYLUGL-UHFFFAOYSA-N

Smiles

Nc1nc(Cl)nc(Oc2ccccc2O)n1

InChI

InChI=1S/C9H7ClN4O2/c10-7-12-8(11)14-9(13-7)16-6-4-2-1-3-5(6)15/h1-4,15H,(H2,11,12,13,14)

Property Name	Value
Molecular Formula	C9H7Cl1N4O2
Molecular Weight	238.03
AlogP	1.44
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	94.88
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C9H7Cl1N4O2

Molecular Weight

238.03

AlogP

1.44

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

94.88

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	61909-29-3
NORMAN SUSDAT
FDA SRS	8B3QVG57UT
PubChem	6454304
ChemSpider	4956634.0

Resources

Reference

CAS NUMBER

61909-29-3

NORMAN SUSDAT

FDA SRS

8B3QVG57UT

PubChem

6454304

ChemSpider

4956634.0

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

2-((4-AMINO-6-CHLORO-1,3,5-TRIAZIN-2-YL)OXY)PHENOL

Structure

Physicochemical Descriptors

Cross References