EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RA6D4LW87K

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RA6D4LW87K


InChI Key	WGDADRBTCPGSDG-UHFFFAOYSA-N
Smiles	O=C(O)C(SC1=NC(C2=CC=C(Cl)C=C2)=C(O1)C=3C=CC(Cl)=CC3)C
InChI	InChI=1/C18H13Cl2NO3S/c1-10(17(22)23)25-18-21-15(11-2-6-13(19)7-3-11)16(24-18)12-4-8-14(20)9-5-12/h2-10H,1H3,(H,22,23)

InChI Key

WGDADRBTCPGSDG-UHFFFAOYSA-N

Smiles

O=C(O)C(SC1=NC(C2=CC=C(Cl)C=C2)=C(O1)C=3C=CC(Cl)=CC3)C

InChI

InChI=1/C18H13Cl2NO3S/c1-10(17(22)23)25-18-21-15(11-2-6-13(19)7-3-11)16(24-18)12-4-8-14(20)9-5-12/h2-10H,1H3,(H,22,23)

Property Name	Value
Molecular Formula	C18H13Cl2NO3S
Molecular Weight	393.0
AlogP	5.88
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	63.33
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C18H13Cl2NO3S

Molecular Weight

393.0

AlogP

5.88

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

63.33

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	40198-53-6
NORMAN SUSDAT
FDA SRS	RA6D4LW87K
PubChem	72154

Resources

Reference

CAS NUMBER

40198-53-6

NORMAN SUSDAT

FDA SRS

RA6D4LW87K

PubChem

72154

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, 2025, gkaf1251 Read...

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