EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10203580

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10203580


InChI Key	GMMWGCRLFJBLBW-UHFFFAOYSA-N
Smiles	CC(C)(C)c1cc(C2CCCC2)c(O)c(Sc2cc(cc(C3CCCC3)c2O)C(C)(C)C)c1
InChI	InChI=1S/C30H42O2S/c1-29(2,3)21-15-23(19-11-7-8-12-19)27(31)25(17-21)33-26-18-22(30(4,5)6)16-24(28(26)32)20-13-9-10-14-20/h15-20,31-32H,7-14H2,1-6H3

InChI Key

GMMWGCRLFJBLBW-UHFFFAOYSA-N

Smiles

CC(C)(C)c1cc(C2CCCC2)c(O)c(Sc2cc(cc(C3CCCC3)c2O)C(C)(C)C)c1

InChI

InChI=1S/C30H42O2S/c1-29(2,3)21-15-23(19-11-7-8-12-19)27(31)25(17-21)33-26-18-22(30(4,5)6)16-24(28(26)32)20-13-9-10-14-20/h15-20,31-32H,7-14H2,1-6H3

Property Name	Value
Molecular Formula	C30H42O2S1
Molecular Weight	466.29
AlogP	9.16
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	40.46
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C30H42O2S1

Molecular Weight

466.29

AlogP

9.16

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

40.46

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	55036-39-0
NORMAN SUSDAT
PubChem	6453120
ChemSpider	4955513.0

Resources

Reference

CAS NUMBER

55036-39-0

NORMAN SUSDAT

PubChem

6453120

ChemSpider

4955513.0

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

2,2'-THIOBIS(4-TERT-BUTYL-6-CYCLOPENTYLPHENOL)

Structure

Physicochemical Descriptors

Cross References