EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40240625

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40240625


InChI Key	PTTMNOGNUQNMFO-UHFFFAOYSA-N
Smiles	Oc1ccc2c(Sc3cc(O)ccc3C32OC(=O)c2ccccc32)c1
InChI	InChI=1S/C20H12O4S/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)24-20/h1-10,21-22H

InChI Key

PTTMNOGNUQNMFO-UHFFFAOYSA-N

Smiles

Oc1ccc2c(Sc3cc(O)ccc3C32OC(=O)c2ccccc32)c1

InChI

InChI=1S/C20H12O4S/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)24-20/h1-10,21-22H

Property Name	Value
Molecular Formula	C20H12O4S1
Molecular Weight	348.05
AlogP	4.02
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Polar Surface Area	66.76
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H12O4S1

Molecular Weight

348.05

AlogP

4.02

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Polar Surface Area

66.76

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	94109-78-1
NORMAN SUSDAT
PubChem	11187131
ChemSpider	9362215.0

Resources

Reference

CAS NUMBER

94109-78-1

NORMAN SUSDAT

PubChem

11187131

ChemSpider

9362215.0

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

3',6'-DIHYDROXYSPIRO(ISOBENZOFURAN-1(3H),9'-(9H)THIOXANTHENE)-3-ONE

Structure

Physicochemical Descriptors

Cross References