EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N835I8CXY0
EPA CompTox	DTXSID70220798

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N835I8CXY0

EPA CompTox

DTXSID70220798


InChI Key	CIPBQTCSXVEDSG-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)c2sc(nc2c3ccc(OC)cc3)C(F)(F)F
InChI	InChI=1S/C18H14F3NO2S/c1-23-13-7-3-11(4-8-13)15-16(25-17(22-15)18(19,20)21)12-5-9-14(24-2)10-6-12/h3-10H,1-2H3

InChI Key

CIPBQTCSXVEDSG-UHFFFAOYSA-N

Smiles

COc1ccc(cc1)c2sc(nc2c3ccc(OC)cc3)C(F)(F)F

InChI

InChI=1S/C18H14F3NO2S/c1-23-13-7-3-11(4-8-13)15-16(25-17(22-15)18(19,20)21)12-5-9-14(24-2)10-6-12/h3-10H,1-2H3

Property Name	Value
Molecular Formula	C18H14F3N1O2S1
Molecular Weight	365.07
AlogP	5.51
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	31.35
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C18H14F3N1O2S1

Molecular Weight

365.07

AlogP

5.51

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

31.35

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	70529-35-0
NORMAN SUSDAT
FDA SRS	N835I8CXY0

Resources

Reference

CAS NUMBER

70529-35-0

NORMAN SUSDAT

FDA SRS

N835I8CXY0

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

ITAZIGREL

Structure

Physicochemical Descriptors

Cross References