EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HS64NG1G69
EPA CompTox	DTXSID00163422

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HS64NG1G69

EPA CompTox

DTXSID00163422


InChI Key	DUEWVPTZCSAMNB-UHFFFAOYSA-N
Smiles	CCc1nc(C2CC2)c(C(N)=O)n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1
InChI	InChI=1S/C25H22BrF3N4O4S/c1-2-19-31-21(14-8-9-14)22(24(30)34)33(19)12-13-7-10-18-16(11-13)20(26)23(37-18)15-5-3-4-6-17(15)32-38(35,36)25(27,28)29/h3-7,10-11,14,32H,2,8-9,12H2,1H3,(H2,30,34)

InChI Key

DUEWVPTZCSAMNB-UHFFFAOYSA-N

Smiles

CCc1nc(C2CC2)c(C(N)=O)n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1

InChI

InChI=1S/C25H22BrF3N4O4S/c1-2-19-31-21(14-8-9-14)22(24(30)34)33(19)12-13-7-10-18-16(11-13)20(26)23(37-18)15-5-3-4-6-17(15)32-38(35,36)25(27,28)29/h3-7,10-11,14,32H,2,8-9,12H2,1H3,(H2,30,34)

Property Name	Value
Molecular Formula	C25H22BrF3N4O4S
Molecular Weight	610.05
AlogP	6.69
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	121.21
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C25H22BrF3N4O4S

Molecular Weight

610.05

AlogP

6.69

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

121.21

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	146623-69-0
NORMAN SUSDAT
FDA SRS	HS64NG1G69
PubChem	60921

Resources

Reference

CAS NUMBER

146623-69-0

NORMAN SUSDAT

FDA SRS

HS64NG1G69

PubChem

60921

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

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