EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30198020

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30198020


InChI Key	YSJAUKRNDUDOGZ-SVGQVSJJSA-N
Smiles	Cn1nnc(SCC2=C(N3[C@H](SC2)[C@H](N)C3=O)C(=O)O)n1
InChI	InChI=1S/C10H12N6O3S2/c1-15-13-10(12-14-15)21-3-4-2-20-8-5(11)7(17)16(8)6(4)9(18)19/h5,8H,2-3,11H2,1H3,(H,18,19)/t5-,8-/m1/s1

InChI Key

YSJAUKRNDUDOGZ-SVGQVSJJSA-N

Smiles

Cn1nnc(SCC2=C(N3[C@H](SC2)[C@H](N)C3=O)C(=O)O)n1

InChI

InChI=1S/C10H12N6O3S2/c1-15-13-10(12-14-15)21-3-4-2-20-8-5(11)7(17)16(8)6(4)9(18)19/h5,8H,2-3,11H2,1H3,(H,18,19)/t5-,8-/m1/s1

Property Name	Value
Molecular Formula	C10H12N6O3S2
Molecular Weight	328.04
AlogP	-1.12
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	127.23
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C10H12N6O3S2

Molecular Weight

328.04

AlogP

-1.12

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

127.23

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	49753-68-6
NORMAN SUSDAT
PubChem	6452168
ChemSpider	4954609.0

Resources

Reference

CAS NUMBER

49753-68-6

NORMAN SUSDAT

PubChem

6452168

ChemSpider

4954609.0

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-3-(((2-METHYL-2H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References