EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	D7JFZ7X71T
EPA CompTox	DTXSID60166752

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

D7JFZ7X71T

EPA CompTox

DTXSID60166752


InChI Key	NDSUZZIWNBVBKW-UHFFFAOYSA-N
Smiles	C12=C(NC(=S)N1)NC(=S)NC2=O
InChI	InChI=1S/C5H4N4OS2/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)

InChI Key

NDSUZZIWNBVBKW-UHFFFAOYSA-N

Smiles

C12=C(NC(=S)N1)NC(=S)NC2=O

InChI

InChI=1S/C5H4N4OS2/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)

Property Name	Value
Molecular Formula	C5H4N4O1S2
Molecular Weight	199.98
AlogP	0.64
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Polar Surface Area	74.69
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C5H4N4O1S2

Molecular Weight

199.98

AlogP

0.64

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Polar Surface Area

74.69

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	15986-32-0
NORMAN SUSDAT
FDA SRS	D7JFZ7X71T
PubChem	2366465
ChemSpider	1767791.0

Resources

Reference

CAS NUMBER

15986-32-0

NORMAN SUSDAT

FDA SRS

D7JFZ7X71T

PubChem

2366465

ChemSpider

1767791.0

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

PURINE-6-OL, 2,8-DIMERCAPTO-

Structure

Physicochemical Descriptors

Cross References