EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20240522

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20240522


InChI Key	QYJNEVWQFXXWNF-UHFFFAOYSA-N
Smiles	SC1=CC=CC(=C1)N1C(=O)C2=CC=C3C4=CC=C5C(=O)N(C6=CC(S)=CC=C6)C(=O)C6=C5C4=C(C=C6)C4=C3C2=C(C=C4)C1=O
InChI	InChI=1S/C36H18N2O4S2/c39-33-25-11-7-21-23-9-13-27-32-28(36(42)38(35(27)41)18-4-2-6-20(44)16-18)14-10-24(30(23)32)22-8-12-26(31(25)29(21)22)34(40)37(33)17-3-1-5-19(43)15-17/h1-16,43-44H

InChI Key

QYJNEVWQFXXWNF-UHFFFAOYSA-N

Smiles

SC1=CC=CC(=C1)N1C(=O)C2=CC=C3C4=CC=C5C(=O)N(C6=CC(S)=CC=C6)C(=O)C6=C5C4=C(C=C6)C4=C3C2=C(C=C4)C1=O

InChI

InChI=1S/C36H18N2O4S2/c39-33-25-11-7-21-23-9-13-27-32-28(36(42)38(35(27)41)18-4-2-6-20(44)16-18)14-10-24(30(23)32)22-8-12-26(31(25)29(21)22)34(40)37(33)17-3-1-5-19(43)15-17/h1-16,43-44H

Property Name	Value
Molecular Formula	C36H18N2O4S2
Molecular Weight	606.07
AlogP	7.92
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	74.76
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C36H18N2O4S2

Molecular Weight

606.07

AlogP

7.92

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

74.76

Heavy Atoms

44.0

Resources	Reference
CAS NUMBER	94094-81-2
NORMAN SUSDAT
PubChem	56841428
ChemSpider	21166712.0

Resources

Reference

CAS NUMBER

94094-81-2

NORMAN SUSDAT

PubChem

56841428

ChemSpider

21166712.0

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

2,9-BIS(3-MERCAPTOPHENYL)ANTHRA(2,1,9-DEF:6,5,10-D'E'F')DIISOQUINOLINE-1,3,8,10(2H,9H)-TETRONE

Structure

Physicochemical Descriptors

Cross References