EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2NA6KXV4DY
EPA CompTox	DTXSID60241452

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2NA6KXV4DY

EPA CompTox

DTXSID60241452


InChI Key	RUDLILYTSYUHAF-UHFFFAOYSA-N
Smiles	CCCCSCCC(C1=C(O)C(C)=CC(=C1)C(C)(C)C)C1=C(O)C(C)=CC(=C1)C(C)(C)C
InChI	InChI=1S/C29H44O2S/c1-10-11-13-32-14-12-23(24-17-21(28(4,5)6)15-19(2)26(24)30)25-18-22(29(7,8)9)16-20(3)27(25)31/h15-18,23,30-31H,10-14H2,1-9H3

InChI Key

RUDLILYTSYUHAF-UHFFFAOYSA-N

Smiles

CCCCSCCC(C1=C(O)C(C)=CC(=C1)C(C)(C)C)C1=C(O)C(C)=CC(=C1)C(C)(C)C

InChI

InChI=1S/C29H44O2S/c1-10-11-13-32-14-12-23(24-17-21(28(4,5)6)15-19(2)26(24)30)25-18-22(29(7,8)9)16-20(3)27(25)31/h15-18,23,30-31H,10-14H2,1-9H3

Property Name	Value
Molecular Formula	C29H44O2S1
Molecular Weight	456.31
AlogP	8.36
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	40.46
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C29H44O2S1

Molecular Weight

456.31

AlogP

8.36

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

40.46

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	94386-23-9
NORMAN SUSDAT
FDA SRS	2NA6KXV4DY
PubChem	3038406
ChemSpider	2301981.0

Resources

Reference

CAS NUMBER

94386-23-9

NORMAN SUSDAT

FDA SRS

2NA6KXV4DY

PubChem

3038406

ChemSpider

2301981.0

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

2,2'-(3-(BUTYLTHIO)PROPYLIDENE)BIS(4-(TERT-BUTYL)-O-CRESOL)

Structure

Physicochemical Descriptors

Cross References