EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	THX5266WJ5
EPA CompTox	DTXSID80190978

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

THX5266WJ5

EPA CompTox

DTXSID80190978


InChI Key	MLOZJRLUNNFSGD-HZGVNTEJSA-N
Smiles	NC1C2SCC(=C(N2C1=O)C(=O)O)CSc1n[nH]nc1
InChI	InChI=1S/C10H11N5O3S2/c11-6-8(16)15-7(10(17)18)4(3-20-9(6)15)2-19-5-1-12-14-13-5/h1,6,9H,2-3,11H2,(H,17,18)(H,12,13,14)/t6-,9+/m0/s1

InChI Key

MLOZJRLUNNFSGD-HZGVNTEJSA-N

Smiles

NC1C2SCC(=C(N2C1=O)C(=O)O)CSc1n[nH]nc1

InChI

InChI=1S/C10H11N5O3S2/c11-6-8(16)15-7(10(17)18)4(3-20-9(6)15)2-19-5-1-12-14-13-5/h1,6,9H,2-3,11H2,(H,17,18)(H,12,13,14)/t6-,9+/m0/s1

Property Name	Value
Molecular Formula	C10H11N5O3S2
Molecular Weight	313.03
AlogP	-0.52
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	125.2
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C10H11N5O3S2

Molecular Weight

313.03

AlogP

-0.52

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

125.2

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	37539-03-0
NORMAN SUSDAT
FDA SRS	THX5266WJ5
PubChem	6400459
ChemSpider	4912086.0

Resources

Reference

CAS NUMBER

37539-03-0

NORMAN SUSDAT

FDA SRS

THX5266WJ5

PubChem

6400459

ChemSpider

4912086.0

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

(6R-TRANS)-7-AMINO-8-OXO-3-((1H-1,2,3-TRIAZOL-4-YLTHIO)METHYL)-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References