EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BB27ZR25WO
EPA CompTox	DTXSID10866174

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BB27ZR25WO

EPA CompTox

DTXSID10866174


InChI Key	NLGUJWNOGYWZBI-UHFFFAOYSA-N
Smiles	CC(C(O)=O)c1ccc(c(Cl)c1)C(=O)c2sccc2
InChI	InChI=1S/C14H11ClO3S/c1-8(14(17)18)9-4-5-10(11(15)7-9)13(16)12-3-2-6-19-12/h2-8H,1H3,(H,17,18)

InChI Key

NLGUJWNOGYWZBI-UHFFFAOYSA-N

Smiles

CC(C(O)=O)c1ccc(c(Cl)c1)C(=O)c2sccc2

InChI

InChI=1S/C14H11ClO3S/c1-8(14(17)18)9-4-5-10(11(15)7-9)13(16)12-3-2-6-19-12/h2-8H,1H3,(H,17,18)

Property Name	Value
Molecular Formula	C14H11Cl1O3S1
Molecular Weight	294.01
AlogP	3.82
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	54.37
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H11Cl1O3S1

Molecular Weight

294.01

AlogP

3.82

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

54.37

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	51022-75-4
NORMAN SUSDAT
FDA SRS	BB27ZR25WO

Resources

Reference

CAS NUMBER

51022-75-4

NORMAN SUSDAT

FDA SRS

BB27ZR25WO

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

CLIPROFEN

Structure

Physicochemical Descriptors

Cross References