EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID3067079

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID3067079


InChI Key	QOMSORNLFVSVPW-UHFFFAOYSA-N
Smiles	[S-]c1cc2c(cc1)C1(OC(=O)c3c1cccc3)c1ccc([S-])cc1O2
InChI	InChI=1S/C20H12O3S2/c21-19-13-3-1-2-4-14(13)20(23-19)15-7-5-11(24)9-17(15)22-18-10-12(25)6-8-16(18)20/h1-10,24-25H

InChI Key

QOMSORNLFVSVPW-UHFFFAOYSA-N

Smiles

[S-]c1cc2c(cc1)C1(OC(=O)c3c1cccc3)c1ccc([S-])cc1O2

InChI

InChI=1S/C20H12O3S2/c21-19-13-3-1-2-4-14(13)20(23-19)15-7-5-11(24)9-17(15)22-18-10-12(25)6-8-16(18)20/h1-10,24-25H

Property Name	Value
Molecular Formula	C20H12O3S2
Molecular Weight	364.02
AlogP	4.83
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Polar Surface Area	35.53
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H12O3S2

Molecular Weight

364.02

AlogP

4.83

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Polar Surface Area

35.53

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	25319-73-7
NORMAN SUSDAT
PubChem	91396
ChemSpider	82528.0

Resources

Reference

CAS NUMBER

25319-73-7

NORMAN SUSDAT

PubChem

91396

ChemSpider

82528.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

SPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHEN]-3-ONE, 3',6'-DIMERCAPTO-

Structure

Physicochemical Descriptors

Cross References