EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	OVB19N4PWG
EPA CompTox	DTXSID70233404

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

OVB19N4PWG

EPA CompTox

DTXSID70233404


InChI Key	HFKWGVOSNHANEH-UHFFFAOYSA-N
Smiles	CC(C)(C)c1ccc(Sc2c3C(=O)c4c(Sc5ccc(cc5)C(C)(C)C)ccc(Sc5ccccc5)c4C(=O)c3c(Sc3ccccc3)cc2)cc1
InChI	InChI=1S/C46H40O2S4/c1-45(2,3)29-17-21-33(22-18-29)51-37-27-25-35(49-31-13-9-7-10-14-31)39-41(37)44(48)42-38(52-34-23-19-30(20-24-34)46(4,5)6)28-26-36(40(42)43(39)47)50-32-15-11-8-12-16-32/h7-28H,1-6H3

InChI Key

HFKWGVOSNHANEH-UHFFFAOYSA-N

Smiles

CC(C)(C)c1ccc(Sc2c3C(=O)c4c(Sc5ccc(cc5)C(C)(C)C)ccc(Sc5ccccc5)c4C(=O)c3c(Sc3ccccc3)cc2)cc1

InChI

InChI=1S/C46H40O2S4/c1-45(2,3)29-17-21-33(22-18-29)51-37-27-25-35(49-31-13-9-7-10-14-31)39-41(37)44(48)42-38(52-34-23-19-30(20-24-34)46(4,5)6)28-26-36(40(42)43(39)47)50-32-15-11-8-12-16-32/h7-28H,1-6H3

Property Name	Value
Molecular Formula	C46H40O2S4
Molecular Weight	752.19
AlogP	13.66
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	8.0
Polar Surface Area	34.14
Heavy Atoms	52.0

Property Name

Value

Molecular Formula

C46H40O2S4

Molecular Weight

752.19

AlogP

13.66

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

8.0

Polar Surface Area

34.14

Heavy Atoms

52.0

Resources	Reference
CAS NUMBER	84434-36-6
NORMAN SUSDAT
FDA SRS	OVB19N4PWG
PubChem	16205487
ChemSpider	17333691.0

Resources

Reference

CAS NUMBER

84434-36-6

NORMAN SUSDAT

FDA SRS

OVB19N4PWG

PubChem

16205487

ChemSpider

17333691.0

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

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

Structure

Physicochemical Descriptors

Cross References