EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID401004106

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID401004106


InChI Key	ABHXLCBSTASDKL-UHFFFAOYSA-N
Smiles	O=C1C=2C(SC=3C=CC=CC3)=CC=C(SC=4C=CC=CC4)C2C(=O)C=5C(SC6=CC=C(C=C6)C(C)(C)C)=CC=C(SC=7C=CC=CC7)C15
InChI	InChI=1/C42H32O2S4/c1-42(2,3)27-19-21-31(22-20-27)48-35-26-25-34(47-30-17-11-6-12-18-30)38-39(35)41(44)37-33(46-29-15-9-5-10-16-29)24-23-32(36(37)40(38)43)45-28-13-7-4-8-14-28/h4-26H,1-3H3

InChI Key

ABHXLCBSTASDKL-UHFFFAOYSA-N

Smiles

O=C1C=2C(SC=3C=CC=CC3)=CC=C(SC=4C=CC=CC4)C2C(=O)C=5C(SC6=CC=C(C=C6)C(C)(C)C)=CC=C(SC=7C=CC=CC7)C15

InChI

InChI=1/C42H32O2S4/c1-42(2,3)27-19-21-31(22-20-27)48-35-26-25-34(47-30-17-11-6-12-18-30)38-39(35)41(44)37-33(46-29-15-9-5-10-16-29)24-23-32(36(37)40(38)43)45-28-13-7-4-8-14-28/h4-26H,1-3H3

Property Name	Value
Molecular Formula	C42H32O2S4
Molecular Weight	696.13
AlogP	12.36
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	8.0
Polar Surface Area	34.14
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C42H32O2S4

Molecular Weight

696.13

AlogP

12.36

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

8.0

Polar Surface Area

34.14

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	83929-63-9
NORMAN SUSDAT
PubChem	16205396

Resources

Reference

CAS NUMBER

83929-63-9

NORMAN SUSDAT

PubChem

16205396

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-(1,1-DIMETHYLETHYL)PHENYL]THIO]-4,5,8-TRIS(PHENYLTHIO)ANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References