EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	048UJ2MM65
EPA CompTox	DTXSID40920016

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

048UJ2MM65

EPA CompTox

DTXSID40920016


InChI Key	PNDYDXDNOWKEBO-UHFFFAOYSA-O
Smiles	Cc1cc(C)[n+]([N-]C(=O)c2ccc(Cl)c(c2)[S](N)(=O)=O)c(C)c1
InChI	InChI=1S/C15H16ClN3O3S/c1-9-6-10(2)19(11(3)7-9)18-15(20)12-4-5-13(16)14(8-12)23(17,21)22/h4-8H,1-3H3,(H2-,17,18,20,21,22)/p+1

InChI Key

PNDYDXDNOWKEBO-UHFFFAOYSA-O

Smiles

Cc1cc(C)[n+]([N-]C(=O)c2ccc(Cl)c(c2)[S](N)(=O)=O)c(C)c1

InChI

InChI=1S/C15H16ClN3O3S/c1-9-6-10(2)19(11(3)7-9)18-15(20)12-4-5-13(16)14(8-12)23(17,21)22/h4-8H,1-3H3,(H2-,17,18,20,21,22)/p+1

Property Name	Value
Molecular Formula	C15H17Cl1N3O3S1
Molecular Weight	354.07
AlogP	1.97
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	96.63
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C15H17Cl1N3O3S1

Molecular Weight

354.07

AlogP

1.97

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

96.63

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	90992-25-9
NORMAN SUSDAT
FDA SRS	048UJ2MM65

Resources

Reference

CAS NUMBER

90992-25-9

NORMAN SUSDAT

FDA SRS

048UJ2MM65

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

BESULPAMIDE

Structure

Physicochemical Descriptors

Cross References