EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M9CW7ES3AT
EPA CompTox	DTXSID10200372

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M9CW7ES3AT

EPA CompTox

DTXSID10200372


InChI Key	YCHIUOKVRFFMMP-UHFFFAOYSA-N
Smiles	CCCCCCCCCC(C)(C)SC1=C(SC(C)(C)CCCCCCCCC)C(=O)C(=C(SC(C)(C)CCCCCCCCC)C1=O)SC(C)(C)CCCCCCCCC
InChI	InChI=1S/C54H100O2S4/c1-13-17-21-25-29-33-37-41-51(5,6)57-47-45(55)49(59-53(9,10)43-39-35-31-27-23-19-15-3)50(60-54(11,12)44-40-36-32-28-24-20-16-4)46(56)48(47)58-52(7,8)42-38-34-30-26-22-18-14-2/h13-44H2,1-12H3

InChI Key

YCHIUOKVRFFMMP-UHFFFAOYSA-N

Smiles

CCCCCCCCCC(C)(C)SC1=C(SC(C)(C)CCCCCCCCC)C(=O)C(=C(SC(C)(C)CCCCCCCCC)C1=O)SC(C)(C)CCCCCCCCC

InChI

InChI=1S/C54H100O2S4/c1-13-17-21-25-29-33-37-41-51(5,6)57-47-45(55)49(59-53(9,10)43-39-35-31-27-23-19-15-3)50(60-54(11,12)44-40-36-32-28-24-20-16-4)46(56)48(47)58-52(7,8)42-38-34-30-26-22-18-14-2/h13-44H2,1-12H3

Property Name	Value
Molecular Formula	C54H100O2S4
Molecular Weight	908.66
AlogP	20.17
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	40.0
Polar Surface Area	34.14
Heavy Atoms	60.0

Property Name

Value

Molecular Formula

C54H100O2S4

Molecular Weight

908.66

AlogP

20.17

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

40.0

Polar Surface Area

34.14

Heavy Atoms

60.0

Resources	Reference
CAS NUMBER	52341-37-4
NORMAN SUSDAT
FDA SRS	M9CW7ES3AT
PubChem	6452622
ChemSpider	21161487.0

Resources

Reference

CAS NUMBER

52341-37-4

NORMAN SUSDAT

FDA SRS

M9CW7ES3AT

PubChem

6452622

ChemSpider

21161487.0

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

TETRAKIS(TERT-DODECYLTHIO)-P-BENZOQUINONE

Structure

Physicochemical Descriptors

Cross References