EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W00SSD35VW
EPA CompTox	DTXSID6022713

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W00SSD35VW

EPA CompTox

DTXSID6022713


InChI Key	HGBFRHCDYZJRAO-UHFFFAOYSA-N
Smiles	CC(C)CC1Nc2cc(Cl)c(cc2S(=O)(=O)N1)S(N)(=O)=O
InChI	InChI=1S/C11H16ClN3O4S2/c1-6(2)3-11-14-8-4-7(12)9(20(13,16)17)5-10(8)21(18,19)15-11/h4-6,11,14-15H,3H2,1-2H3,(H2,13,16,17)

InChI Key

HGBFRHCDYZJRAO-UHFFFAOYSA-N

Smiles

CC(C)CC1Nc2cc(Cl)c(cc2S(=O)(=O)N1)S(N)(=O)=O

InChI

InChI=1S/C11H16ClN3O4S2/c1-6(2)3-11-14-8-4-7(12)9(20(13,16)17)5-10(8)21(18,19)15-11/h4-6,11,14-15H,3H2,1-2H3,(H2,13,16,17)

Property Name	Value
Molecular Formula	C11H16Cl1N3O4S2
Molecular Weight	353.03
AlogP	1.06
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	118.36
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C11H16Cl1N3O4S2

Molecular Weight

353.03

AlogP

1.06

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

118.36

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	2043-38-1
NORMAN SUSDAT
FDA SRS	W00SSD35VW
PubChem	16274
ChemSpider	15442.0

Resources

Reference

CAS NUMBER

2043-38-1

NORMAN SUSDAT

FDA SRS

W00SSD35VW

PubChem

16274

ChemSpider

15442.0

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

BUTHIAZIDE

Structure

Physicochemical Descriptors

Cross References