EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90233406

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90233406


InChI Key	PQCMPESVEIOFCU-UHFFFAOYSA-N
Smiles	CC(C)(C)c1ccc(Sc2ccc(Sc3ccc(cc3)C(C)(C)C)c3c2C(=O)c2c(Sc4ccc(cc4)C(C)(C)C)ccc(Sc4ccc(cc4)C(C)(C)C)c2C3=O)cc1
InChI	InChI=1S/C54H56O2S4/c1-51(2,3)33-13-21-37(22-14-33)57-41-29-30-42(58-38-23-15-34(16-24-38)52(4,5)6)46-45(41)49(55)47-43(59-39-25-17-35(18-26-39)53(7,8)9)31-32-44(48(47)50(46)56)60-40-27-19-36(20-28-40)54(10,11)12/h13-32H,1-12H3

InChI Key

PQCMPESVEIOFCU-UHFFFAOYSA-N

Smiles

CC(C)(C)c1ccc(Sc2ccc(Sc3ccc(cc3)C(C)(C)C)c3c2C(=O)c2c(Sc4ccc(cc4)C(C)(C)C)ccc(Sc4ccc(cc4)C(C)(C)C)c2C3=O)cc1

InChI

InChI=1S/C54H56O2S4/c1-51(2,3)33-13-21-37(22-14-33)57-41-29-30-42(58-38-23-15-34(16-24-38)52(4,5)6)46-45(41)49(55)47-43(59-39-25-17-35(18-26-39)53(7,8)9)31-32-44(48(47)50(46)56)60-40-27-19-36(20-28-40)54(10,11)12/h13-32H,1-12H3

Property Name	Value
Molecular Formula	C54H56O2S4
Molecular Weight	864.32
AlogP	16.26
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	8.0
Polar Surface Area	34.14
Heavy Atoms	60.0

Property Name

Value

Molecular Formula

C54H56O2S4

Molecular Weight

864.32

AlogP

16.26

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

8.0

Polar Surface Area

34.14

Heavy Atoms

60.0

Resources	Reference
CAS NUMBER	84434-38-8
NORMAN SUSDAT
PubChem	16205489
ChemSpider	15004525.0

Resources

Reference

CAS NUMBER

84434-38-8

NORMAN SUSDAT

PubChem

16205489

ChemSpider

15004525.0

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...

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Last update: Monday, 3 November 2025

1,4,5,8-TETRAKIS((4-(1,1-DIMETHYLETHYL)PHENYL)THIO)ANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References