EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50199993

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50199993


InChI Key	VSPCYUNOZPCHLL-UHFFFAOYSA-N
Smiles	O=c1[nH]c(=S)[nH]c2nccnc12
InChI	InChI=1S/C6H4N4OS/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)

InChI Key

VSPCYUNOZPCHLL-UHFFFAOYSA-N

Smiles

O=c1[nH]c(=S)[nH]c2nccnc12

InChI

InChI=1S/C6H4N4OS/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)

Property Name	Value
Molecular Formula	C6H4N4O1S1
Molecular Weight	180.01
AlogP	0.41
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Polar Surface Area	71.79
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C6H4N4O1S1

Molecular Weight

180.01

AlogP

0.41

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Polar Surface Area

71.79

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	52023-48-0
NORMAN SUSDAT
PubChem	919948
ChemSpider	803107.0

Resources

Reference

CAS NUMBER

52023-48-0

NORMAN SUSDAT

PubChem

919948

ChemSpider

803107.0

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-MERCAPTOPTERIDIN-4-OL

Structure

Physicochemical Descriptors

Cross References