EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	K9RLQ5L66X
EPA CompTox	DTXSID301016598

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

K9RLQ5L66X

EPA CompTox

DTXSID301016598


InChI Key	TWOQVRDPCSGVLB-UHFFFAOYSA-N
Smiles	CC(=O)N=C1SC=CN1CC(O)c2sccc2
InChI	InChI=1S/C11H12N2O2S2/c1-8(14)12-11-13(4-6-17-11)7-9(15)10-3-2-5-16-10/h2-6,9,15H,7H2,1H3

InChI Key

TWOQVRDPCSGVLB-UHFFFAOYSA-N

Smiles

CC(=O)N=C1SC=CN1CC(O)c2sccc2

InChI

InChI=1S/C11H12N2O2S2/c1-8(14)12-11-13(4-6-17-11)7-9(15)10-3-2-5-16-10/h2-6,9,15H,7H2,1H3

Property Name	Value
Molecular Formula	C11H12N2O2S2
Molecular Weight	268.03
AlogP	1.79
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	54.59
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C11H12N2O2S2

Molecular Weight

268.03

AlogP

1.79

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

54.59

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	5028-87-5
NORMAN SUSDAT
FDA SRS	K9RLQ5L66X

Resources

Reference

CAS NUMBER

5028-87-5

NORMAN SUSDAT

FDA SRS

K9RLQ5L66X

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

ANTAZONITE

Structure

Physicochemical Descriptors

Cross References