EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QNV75HJN3A
EPA CompTox	DTXSID60152594

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QNV75HJN3A

EPA CompTox

DTXSID60152594


InChI Key	YEGKYFQLKYGHAR-UHFFFAOYSA-N
Smiles	CSc1nc(N)nc2nc[nH]c12
InChI	InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)

InChI Key

YEGKYFQLKYGHAR-UHFFFAOYSA-N

Smiles

CSc1nc(N)nc2nc[nH]c12

InChI

InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)

Property Name	Value
Molecular Formula	C6H7N5S1
Molecular Weight	181.04
AlogP	0.49
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	81.21
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C6H7N5S1

Molecular Weight

181.04

AlogP

0.49

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

81.21

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	1198-47-6
NORMAN SUSDAT
FDA SRS	QNV75HJN3A
PubChem	70976
ChemSpider	64137.0

Resources

Reference

CAS NUMBER

1198-47-6

NORMAN SUSDAT

FDA SRS

QNV75HJN3A

PubChem

70976

ChemSpider

64137.0

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-METHYLTHIOGUANINE

Structure

Physicochemical Descriptors

Cross References