EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	79GTS7X6JA
EPA CompTox	DTXSID30202090

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

79GTS7X6JA

EPA CompTox

DTXSID30202090


InChI Key	AOVDONCOLZOGQB-UHFFFAOYSA-N
Smiles	Nc1c2cc(ccc2ns1)S(=O)(=O)O
InChI	InChI=1S/C7H6N2O3S2/c8-7-5-3-4(14(10,11)12)1-2-6(5)9-13-7/h1-3H,8H2,(H,10,11,12)

InChI Key

AOVDONCOLZOGQB-UHFFFAOYSA-N

Smiles

Nc1c2cc(ccc2ns1)S(=O)(=O)O

InChI

InChI=1S/C7H6N2O3S2/c8-7-5-3-4(14(10,11)12)1-2-6(5)9-13-7/h1-3H,8H2,(H,10,11,12)

Property Name	Value
Molecular Formula	C7H6N2O3S2
Molecular Weight	229.98
AlogP	1.13
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	93.28
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C7H6N2O3S2

Molecular Weight

229.98

AlogP

1.13

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

93.28

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	53815-74-0
NORMAN SUSDAT
FDA SRS	79GTS7X6JA
PubChem	104612
ChemSpider	94445.0

Resources

Reference

CAS NUMBER

53815-74-0

NORMAN SUSDAT

FDA SRS

79GTS7X6JA

PubChem

104612

ChemSpider

94445.0

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

3-AMINO-2,1-BENZISOTHIAZOLE-5-SULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References