EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	XWUFQKWBYBAZGQ-UHFFFAOYSA-N
Smiles	[Ni++].CCCCCCCCc1cccc([O-])c1Sc2c([O-])cccc2CCCCCCCC
InChI	InChI=1S/C28H42O2S/c1-3-5-7-9-11-13-17-23-19-15-21-25(29)27(23)31-28-24(20-16-22-26(28)30)18-14-12-10-8-6-4-2/h15-16,19-22,29-30H,3-14,17-18H2,1-2H3

InChI Key

XWUFQKWBYBAZGQ-UHFFFAOYSA-N

Smiles

[Ni++].CCCCCCCCc1cccc([O-])c1Sc2c([O-])cccc2CCCCCCCC

InChI

InChI=1S/C28H42O2S/c1-3-5-7-9-11-13-17-23-19-15-21-25(29)27(23)31-28-24(20-16-22-26(28)30)18-14-12-10-8-6-4-2/h15-16,19-22,29-30H,3-14,17-18H2,1-2H3

Property Name	Value
Molecular Formula	C28H42O2S1
Molecular Weight	442.29
AlogP	9.06
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	16.0
Polar Surface Area	40.46
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C28H42O2S1

Molecular Weight

442.29

AlogP

9.06

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

16.0

Polar Surface Area

40.46

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	33882-09-6
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

33882-09-6

NORMAN SUSDAT

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-THIOBIS[3-OCTYLPHENOLATO]](2-)-O,O,S]NICKEL

Structure

Physicochemical Descriptors

Cross References