EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0R9V496Q48
EPA CompTox	DTXSID8058326

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0R9V496Q48

EPA CompTox

DTXSID8058326


InChI Key	SPANOECCGNXGNR-UITAMQMPSA-N
Smiles	CC(C)N(C(C)C)C(=O)SCC(Cl)=CCl
InChI	InChI=1S/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2,1-4H3/b9-5-

InChI Key

SPANOECCGNXGNR-UITAMQMPSA-N

Smiles

CC(C)N(C(C)C)C(=O)SCC(Cl)=CCl

InChI

InChI=1S/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2,1-4H3/b9-5-

Property Name	Value
Molecular Formula	C10H17Cl2N1O1S1
Molecular Weight	269.04
AlogP	4.28
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	20.31
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H17Cl2N1O1S1

Molecular Weight

269.04

AlogP

4.28

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

20.31

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	17708-57-5
NORMAN SUSDAT
FDA SRS	0R9V496Q48
PubChem	5284376
ChemSpider	4447452.0

Resources

Reference

CAS NUMBER

17708-57-5

NORMAN SUSDAT

FDA SRS

0R9V496Q48

PubChem

5284376

ChemSpider

4447452.0

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

CIS-DIALLATE

Structure

Physicochemical Descriptors

Cross References