EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FL48GBR5SR
EPA CompTox	DTXSID3057987

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FL48GBR5SR

EPA CompTox

DTXSID3057987


InChI Key	VIXCLRUCUMWJFF-UHFFFAOYSA-N
Smiles	CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2=C(C3CCC(C3)C2=O)SC4=CC=CC=C4)Cl
InChI	InChI=1S/C22H19ClO4S2/c1-29(26,27)16-9-10-17(18(23)12-16)21(25)19-20(24)13-7-8-14(11-13)22(19)28-15-5-3-2-4-6-15/h2-6,9-10,12-14H,7-8,11H2,1H3

InChI Key

VIXCLRUCUMWJFF-UHFFFAOYSA-N

Smiles

CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2=C(C3CCC(C3)C2=O)SC4=CC=CC=C4)Cl

InChI

InChI=1S/C22H19ClO4S2/c1-29(26,27)16-9-10-17(18(23)12-16)21(25)19-20(24)13-7-8-14(11-13)22(19)28-15-5-3-2-4-6-15/h2-6,9-10,12-14H,7-8,11H2,1H3

Property Name	Value
Molecular Formula	C22H19Cl1O4S2
Molecular Weight	446.04
AlogP	4.97
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	5.0
Polar Surface Area	68.28
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C22H19Cl1O4S2

Molecular Weight

446.04

AlogP

4.97

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

5.0

Polar Surface Area

68.28

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	1435933-73-5
NORMAN SUSDAT
FDA SRS	FL48GBR5SR
PubChem	11236201
ChemSpider	9411246.0

Resources

Reference

CAS NUMBER

1435933-73-5

NORMAN SUSDAT

FDA SRS

FL48GBR5SR

PubChem

11236201

ChemSpider

9411246.0

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

BENZOBICYCLON

Structure

Physicochemical Descriptors

Cross References