EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5B266B85J1
EPA CompTox	DTXSID50862751

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5B266B85J1

EPA CompTox

DTXSID50862751


InChI Key	RINBGYCKMGDWPY-UHFFFAOYSA-N
Smiles	O=S(=O)(N)C=1C=C2C(=CC1Cl)NC(NS2(=O)=O)CSCC(F)(F)F
InChI	InChI=1/C10H11ClF3N3O4S3/c11-5-1-6-8(2-7(5)23(15,18)19)24(20,21)17-9(16-6)3-22-4-10(12,13)14/h1-2,9,16-17H,3-4H2,(H2,15,18,19)

InChI Key

RINBGYCKMGDWPY-UHFFFAOYSA-N

Smiles

O=S(=O)(N)C=1C=C2C(=CC1Cl)NC(NS2(=O)=O)CSCC(F)(F)F

InChI

InChI=1/C10H11ClF3N3O4S3/c11-5-1-6-8(2-7(5)23(15,18)19)24(20,21)17-9(16-6)3-22-4-10(12,13)14/h1-2,9,16-17H,3-4H2,(H2,15,18,19)

Property Name	Value
Molecular Formula	C10H11ClF3N3O4S3
Molecular Weight	424.96
AlogP	1.31
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	118.36
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C10H11ClF3N3O4S3

Molecular Weight

424.96

AlogP

1.31

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

118.36

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	1764-85-8
NORMAN SUSDAT
FDA SRS	5B266B85J1
PubChem	15671
ChemSpider	14906.0

Resources

Reference

CAS NUMBER

1764-85-8

NORMAN SUSDAT

FDA SRS

5B266B85J1

PubChem

15671

ChemSpider

14906.0

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

EPITHIAZIDE

Structure

Physicochemical Descriptors

Cross References