EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GI8CB72B0D
EPA CompTox	DTXSID3045857

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GI8CB72B0D

EPA CompTox

DTXSID3045857


InChI Key	VGLGVJVUHYTIIU-UHFFFAOYSA-N
Smiles	NS(=O)(=O)c1cc2c(NC(CSCC=C)NS2(=O)=O)cc1Cl
InChI	InChI=1S/C11H14ClN3O4S3/c1-2-3-20-6-11-14-8-4-7(12)9(21(13,16)17)5-10(8)22(18,19)15-11/h2,4-5,11,14-15H,1,3,6H2,(H2,13,16,17)

InChI Key

VGLGVJVUHYTIIU-UHFFFAOYSA-N

Smiles

NS(=O)(=O)c1cc2c(NC(CSCC=C)NS2(=O)=O)cc1Cl

InChI

InChI=1S/C11H14ClN3O4S3/c1-2-3-20-6-11-14-8-4-7(12)9(21(13,16)17)5-10(8)22(18,19)15-11/h2,4-5,11,14-15H,1,3,6H2,(H2,13,16,17)

Property Name	Value
Molecular Formula	C11H14Cl1N3O4S3
Molecular Weight	382.98
AlogP	0.94
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	118.36
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C11H14Cl1N3O4S3

Molecular Weight

382.98

AlogP

0.94

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

118.36

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	5588-16-9
NORMAN SUSDAT
FDA SRS	GI8CB72B0D
PubChem	2122
ChemSpider	2037.0

Resources

Reference

CAS NUMBER

5588-16-9

NORMAN SUSDAT

FDA SRS

GI8CB72B0D

PubChem

2122

ChemSpider

2037.0

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

ALTHIAZIDE

Structure

Physicochemical Descriptors

Cross References