EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RM53R5R2BL
EPA CompTox	DTXSID00200008

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RM53R5R2BL

EPA CompTox

DTXSID00200008


InChI Key	BSPSXMXQKZZNFP-UHFFFAOYSA-N
Smiles	CC[S](=O)(=O)CCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13
InChI	InChI=1S/C19H18ClFN2O3S/c1-2-27(25,26)10-9-23-17-8-7-13(20)11-15(17)19(22-12-18(23)24)14-5-3-4-6-16(14)21/h3-8,11H,2,9-10,12H2,1H3

InChI Key

BSPSXMXQKZZNFP-UHFFFAOYSA-N

Smiles

CC[S](=O)(=O)CCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13

InChI

InChI=1S/C19H18ClFN2O3S/c1-2-27(25,26)10-9-23-17-8-7-13(20)11-15(17)19(22-12-18(23)24)14-5-3-4-6-16(14)21/h3-8,11H,2,9-10,12H2,1H3

Property Name	Value
Molecular Formula	C19H18Cl1F1N2O3S1
Molecular Weight	408.07
AlogP	3.1
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	66.81
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C19H18Cl1F1N2O3S1

Molecular Weight

408.07

AlogP

3.1

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

66.81

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	52042-01-0
NORMAN SUSDAT
FDA SRS	RM53R5R2BL

Resources

Reference

CAS NUMBER

52042-01-0

NORMAN SUSDAT

FDA SRS

RM53R5R2BL

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

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Structure

Physicochemical Descriptors

Cross References