EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	54SN52V6PL
EPA CompTox	DTXSID60200726

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

54SN52V6PL

EPA CompTox

DTXSID60200726


InChI Key	WLEIVDIWTWFRLQ-UHFFFAOYSA-N
Smiles	O=C1c2c(C(=O)c3c(Sc4ccccc4)ccc(Sc4ccccc4)c13)c(Sc1ccccc1)ccc2Sc1ccccc1
InChI	InChI=1S/C38H24O2S4/c39-37-33-29(41-25-13-5-1-6-14-25)21-22-30(42-26-15-7-2-8-16-26)34(33)38(40)36-32(44-28-19-11-4-12-20-28)24-23-31(35(36)37)43-27-17-9-3-10-18-27/h1-24H

InChI Key

WLEIVDIWTWFRLQ-UHFFFAOYSA-N

Smiles

O=C1c2c(C(=O)c3c(Sc4ccccc4)ccc(Sc4ccccc4)c13)c(Sc1ccccc1)ccc2Sc1ccccc1

InChI

InChI=1S/C38H24O2S4/c39-37-33-29(41-25-13-5-1-6-14-25)21-22-30(42-26-15-7-2-8-16-26)34(33)38(40)36-32(44-28-19-11-4-12-20-28)24-23-31(35(36)37)43-27-17-9-3-10-18-27/h1-24H

Property Name	Value
Molecular Formula	C38H24O2S4
Molecular Weight	640.07
AlogP	11.07
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	8.0
Polar Surface Area	34.14
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C38H24O2S4

Molecular Weight

640.07

AlogP

11.07

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

8.0

Polar Surface Area

34.14

Heavy Atoms

44.0

Resources	Reference
CAS NUMBER	52741-01-2
NORMAN SUSDAT
FDA SRS	54SN52V6PL
PubChem	104309
ChemSpider	94169.0

Resources

Reference

CAS NUMBER

52741-01-2

NORMAN SUSDAT

FDA SRS

54SN52V6PL

PubChem

104309

ChemSpider

94169.0

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

1,4,5,8-TETRAKIS(PHENYLTHIO)ANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References