EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	D88BWD4H64
EPA CompTox	DTXSID4020242

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

D88BWD4H64

EPA CompTox

DTXSID4020242


InChI Key	JHRWWRDRBPCWTF-UHFFFAOYSA-N
Smiles	ClC(Cl)C(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O
InChI	InChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2

InChI Key

JHRWWRDRBPCWTF-UHFFFAOYSA-N

Smiles

ClC(Cl)C(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O

InChI

InChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2

Property Name	Value
Molecular Formula	C10H9Cl4N1O2S1
Molecular Weight	346.91
AlogP	3.52
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	37.38
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C10H9Cl4N1O2S1

Molecular Weight

346.91

AlogP

3.52

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

37.38

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	2425-06-1
NORMAN SUSDAT
FDA SRS	D88BWD4H64
PubChem	17038
ChemSpider	16139.0

Resources

Reference

CAS NUMBER

2425-06-1

NORMAN SUSDAT

FDA SRS

D88BWD4H64

PubChem

17038

ChemSpider

16139.0

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

CAPTAFOL

Structure

Physicochemical Descriptors

Cross References