EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1065001

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1065001


InChI Key	UPVRZVIJGVFROW-UHFFFAOYSA-N
Smiles	Nc1cc2c(Cc3ccc(N)cc3S2(=O)=O)cc1
InChI	InChI=1S/C13H12N2O2S/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)18(16,17)12(8)6-10/h1-4,6-7H,5,14-15H2

InChI Key

UPVRZVIJGVFROW-UHFFFAOYSA-N

Smiles

Nc1cc2c(Cc3ccc(N)cc3S2(=O)=O)cc1

InChI

InChI=1S/C13H12N2O2S/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)18(16,17)12(8)6-10/h1-4,6-7H,5,14-15H2

Property Name	Value
Molecular Formula	C13H12N2O2S1
Molecular Weight	260.06
AlogP	1.59
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Polar Surface Area	86.18
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C13H12N2O2S1

Molecular Weight

260.06

AlogP

1.59

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Polar Surface Area

86.18

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	10215-25-5
NORMAN SUSDAT
PubChem	82456
ChemSpider	74414.0

Resources

Reference

CAS NUMBER

10215-25-5

NORMAN SUSDAT

PubChem

82456

ChemSpider

74414.0

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, 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

9H-THIOXANTHENE-3,6-DIAMINE, 10,10-DIOXIDE

Structure

Physicochemical Descriptors

Cross References