EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XQX9ABC7RO
EPA CompTox	DTXSID30233405

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XQX9ABC7RO

EPA CompTox

DTXSID30233405


InChI Key	HGBWYYMBPQTZNS-UHFFFAOYSA-N
Smiles	CC(C)(C)c1ccc(Sc2ccc(Sc3ccc(cc3)C(C)(C)C)c3c2C(=O)c2c(Sc4ccccc4)ccc(Sc4ccc(cc4)C(C)(C)C)c2C3=O)cc1
InChI	InChI=1S/C50H48O2S4/c1-48(2,3)31-15-21-35(22-16-31)54-39-28-27-38(53-34-13-11-10-12-14-34)42-43(39)47(52)45-41(56-37-25-19-33(20-26-37)50(7,8)9)30-29-40(44(45)46(42)51)55-36-23-17-32(18-24-36)49(4,5)6/h10-30H,1-9H3

InChI Key

HGBWYYMBPQTZNS-UHFFFAOYSA-N

Smiles

CC(C)(C)c1ccc(Sc2ccc(Sc3ccc(cc3)C(C)(C)C)c3c2C(=O)c2c(Sc4ccccc4)ccc(Sc4ccc(cc4)C(C)(C)C)c2C3=O)cc1

InChI

InChI=1S/C50H48O2S4/c1-48(2,3)31-15-21-35(22-16-31)54-39-28-27-38(53-34-13-11-10-12-14-34)42-43(39)47(52)45-41(56-37-25-19-33(20-26-37)50(7,8)9)30-29-40(44(45)46(42)51)55-36-23-17-32(18-24-36)49(4,5)6/h10-30H,1-9H3

Property Name	Value
Molecular Formula	C50H48O2S4
Molecular Weight	808.25
AlogP	14.96
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	8.0
Polar Surface Area	34.14
Heavy Atoms	56.0

Property Name

Value

Molecular Formula

C50H48O2S4

Molecular Weight

808.25

AlogP

14.96

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

8.0

Polar Surface Area

34.14

Heavy Atoms

56.0

Resources	Reference
CAS NUMBER	84434-37-7
NORMAN SUSDAT
FDA SRS	XQX9ABC7RO
PubChem	16205488
ChemSpider	15004523.0

Resources

Reference

CAS NUMBER

84434-37-7

NORMAN SUSDAT

FDA SRS

XQX9ABC7RO

PubChem

16205488

ChemSpider

15004523.0

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-TRIS((4-(1,1-DIMETHYLETHYL)PHENYL)THIO)-8-(PHENYLTHIO)ANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References