EcoDrugPlus


Keyword(s):	Industrial Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID30894818

Keyword(s):

Industrial Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID30894818


InChI Key	CIYZCKSPWRANFK-UHFFFAOYSA-N
Smiles	OC=1C(SC=2C(O)=C(C=C(C2C)C(C)(C)C)C(C)(C)C)=C(C(=CC1C(C)(C)C)C(C)(C)C)C
InChI	InChI=1/C30H46O2S/c1-17-19(27(3,4)5)15-21(29(9,10)11)23(31)25(17)33-26-18(2)20(28(6,7)8)16-22(24(26)32)30(12,13)14/h15-16,31-32H,1-14H3

InChI Key

CIYZCKSPWRANFK-UHFFFAOYSA-N

Smiles

OC=1C(SC=2C(O)=C(C=C(C2C)C(C)(C)C)C(C)(C)C)=C(C(=CC1C(C)(C)C)C(C)(C)C)C

InChI

InChI=1/C30H46O2S/c1-17-19(27(3,4)5)15-21(29(9,10)11)23(31)25(17)33-26-18(2)20(28(6,7)8)16-22(24(26)32)30(12,13)14/h15-16,31-32H,1-14H3

Property Name	Value
Molecular Formula	C30H46O2S
Molecular Weight	470.32
AlogP	9.06
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	40.46
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C30H46O2S

Molecular Weight

470.32

AlogP

9.06

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

40.46

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	26411-30-3
NORMAN SUSDAT
PubChem	23500933

Resources

Reference

CAS NUMBER

26411-30-3

NORMAN SUSDAT

PubChem

23500933

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[4,6-DI-TERT-BUTYL-M-CRESOL]

Structure

Physicochemical Descriptors

Cross References