EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U942DGM90X

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U942DGM90X


InChI Key	SSLHKNBKUBAHJY-UHFFFAOYSA-N
Smiles	OC1CCC(CC1)NCc2cc(Br)cc(Br)c2NC(=O)c3sccc3
InChI	InChI=1S/C18H20Br2N2O2S/c19-12-8-11(10-21-13-3-5-14(23)6-4-13)17(15(20)9-12)22-18(24)16-2-1-7-25-16/h1-2,7-9,13-14,21,23H,3-6,10H2,(H,22,24)

InChI Key

SSLHKNBKUBAHJY-UHFFFAOYSA-N

Smiles

OC1CCC(CC1)NCc2cc(Br)cc(Br)c2NC(=O)c3sccc3

InChI

InChI=1S/C18H20Br2N2O2S/c19-12-8-11(10-21-13-3-5-14(23)6-4-13)17(15(20)9-12)22-18(24)16-2-1-7-25-16/h1-2,7-9,13-14,21,23H,3-6,10H2,(H,22,24)

Property Name	Value
Molecular Formula	C18H20Br2N2O2S1
Molecular Weight	485.96
AlogP	4.92
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	61.36
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C18H20Br2N2O2S1

Molecular Weight

485.96

AlogP

4.92

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

61.36

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	99453-84-6
NORMAN SUSDAT
FDA SRS	U942DGM90X

Resources

Reference

CAS NUMBER

99453-84-6

NORMAN SUSDAT

FDA SRS

U942DGM90X

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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