EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BYK4592A3Q
EPA CompTox	DTXSID3046407

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BYK4592A3Q

EPA CompTox

DTXSID3046407


InChI Key	ANZIOUQAFBXNHU-UHFFFAOYSA-N
Smiles	NC(N)=NNc1ccc(cc1)N=NC(N)=S
InChI	InChI=1S/C8H11N7S/c9-7(10)14-12-5-1-3-6(4-2-5)13-15-8(11)16/h1-4,12H,(H2,11,16)(H4,9,10,14)

InChI Key

ANZIOUQAFBXNHU-UHFFFAOYSA-N

Smiles

NC(N)=NNc1ccc(cc1)N=NC(N)=S

InChI

InChI=1S/C8H11N7S/c9-7(10)14-12-5-1-3-6(4-2-5)13-15-8(11)16/h1-4,12H,(H2,11,16)(H4,9,10,14)

Property Name	Value
Molecular Formula	C8H11N7S1
Molecular Weight	237.08
AlogP	1.44
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	3.0
Polar Surface Area	122.5
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C8H11N7S1

Molecular Weight

237.08

AlogP

1.44

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

3.0

Polar Surface Area

122.5

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	539-21-9
NORMAN SUSDAT
FDA SRS	BYK4592A3Q
PubChem	1549158
ChemSpider	1266115.0

Resources

Reference

CAS NUMBER

539-21-9

NORMAN SUSDAT

FDA SRS

BYK4592A3Q

PubChem

1549158

ChemSpider

1266115.0

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

AMBAZONE

Structure

Physicochemical Descriptors

Cross References