EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7C989JK2XB
EPA CompTox	DTXSID2032556

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7C989JK2XB

EPA CompTox

DTXSID2032556


InChI Key	ZCNQYNHDVRPZIH-UHFFFAOYSA-N
Smiles	COC(=O)CSc1cc(N=c2sc(=O)n3CCCCn23)c(F)cc1Cl
InChI	InChI=1S/C15H15ClFN3O3S2/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14/h6-7H,2-5,8H2,1H3

InChI Key

ZCNQYNHDVRPZIH-UHFFFAOYSA-N

Smiles

COC(=O)CSc1cc(N=c2sc(=O)n3CCCCn23)c(F)cc1Cl

InChI

InChI=1S/C15H15ClFN3O3S2/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14/h6-7H,2-5,8H2,1H3

Property Name	Value
Molecular Formula	C15H15Cl1F1N3O3S2
Molecular Weight	403.02
AlogP	2.8
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	4.0
Polar Surface Area	65.59
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C15H15Cl1F1N3O3S2

Molecular Weight

403.02

AlogP

2.8

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

4.0

Polar Surface Area

65.59

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	117337-19-6
NORMAN SUSDAT
FDA SRS	7C989JK2XB
PubChem	93542
ChemSpider	84443.0

Resources

Reference

CAS NUMBER

117337-19-6

NORMAN SUSDAT

FDA SRS

7C989JK2XB

PubChem

93542

ChemSpider

84443.0

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

FLUTHIACET-METHYL

Structure

Physicochemical Descriptors

Cross References