EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	SZEFAGSXNXVNDB-UHFFFAOYSA-N
Smiles	CCOC1=NC(=CC2=NC(=NN21)SSC3=NN4C(=N3)C=C(N=C4OCC)F)F
InChI	InChI=1S/C14H12F2N8O2S2/c1-3-25-13-17-7(15)5-9-19-11(21-23(9)13)27-28-12-20-10-6-8(16)18-14(26-4-2)24(10)22-12/h5-6H,3-4H2,1-2H3

InChI Key

SZEFAGSXNXVNDB-UHFFFAOYSA-N

Smiles

CCOC1=NC(=CC2=NC(=NN21)SSC3=NN4C(=N3)C=C(N=C4OCC)F)F

InChI

InChI=1S/C14H12F2N8O2S2/c1-3-25-13-17-7(15)5-9-19-11(21-23(9)13)27-28-12-20-10-6-8(16)18-14(26-4-2)24(10)22-12/h5-6H,3-4H2,1-2H3

Property Name	Value
Molecular Formula	C14H12F2N8O2S2
Molecular Weight	426.05
AlogP	2.44
Hydrogen Bond Acceptor	12.0
Number of Rotational Bond	7.0
Polar Surface Area	104.62
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C14H12F2N8O2S2

Molecular Weight

426.05

AlogP

2.44

Hydrogen Bond Acceptor

12.0

Number of Rotational Bond

7.0

Polar Surface Area

104.62

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	166524-75-0
NORMAN SUSDAT
PubChem	11729603
ChemSpider	9904319.0

Resources

Reference

CAS NUMBER

166524-75-0

NORMAN SUSDAT

PubChem

11729603

ChemSpider

9904319.0

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...

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Last update: Monday, 3 November 2025

2,2'-DITHIOBIS(5-ETHOXY-7-FLUORO[1,2,4]TRIAZOLO[1,5-C]PYRIMIDINE)

Structure

Physicochemical Descriptors

Cross References