EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8MMJ3X6Y7A
EPA CompTox	DTXSID0059037

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8MMJ3X6Y7A

EPA CompTox

DTXSID0059037


InChI Key	SGFXNJIQRFEOIA-UHFFFAOYSA-N
Smiles	Cc1cc2c(cc1)nc(s2)c1ccc(N)c(c1)S(=O)(=O)O
InChI	InChI=1S/C14H12N2O3S2/c1-8-2-5-11-12(6-8)20-14(16-11)9-3-4-10(15)13(7-9)21(17,18)19/h2-7H,15H2,1H3,(H,17,18,19)

InChI Key

SGFXNJIQRFEOIA-UHFFFAOYSA-N

Smiles

Cc1cc2c(cc1)nc(s2)c1ccc(N)c(c1)S(=O)(=O)O

InChI

InChI=1S/C14H12N2O3S2/c1-8-2-5-11-12(6-8)20-14(16-11)9-3-4-10(15)13(7-9)21(17,18)19/h2-7H,15H2,1H3,(H,17,18,19)

Property Name	Value
Molecular Formula	C14H12N2O3S2
Molecular Weight	320.03
AlogP	3.1
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	93.28
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C14H12N2O3S2

Molecular Weight

320.03

AlogP

3.1

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

93.28

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	92-01-3
NORMAN SUSDAT
FDA SRS	8MMJ3X6Y7A
PubChem	66689
ChemSpider	60055.0

Resources

Reference

CAS NUMBER

92-01-3

NORMAN SUSDAT

FDA SRS

8MMJ3X6Y7A

PubChem

66689

ChemSpider

60055.0

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

BENZENESULFONIC ACID, 2-AMINO-5-(6-METHYL-2-BENZOTHIAZOLYL)-

Structure

Physicochemical Descriptors

Cross References