EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60241295

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60241295


InChI Key	NQOBRFWZKOMKOG-UHFFFAOYSA-N
Smiles	CCCCCCCCCC(C)(C)SC(C)(C)CCCCCCCCC
InChI	InChI=1S/C24H50S/c1-7-9-11-13-15-17-19-21-23(3,4)25-24(5,6)22-20-18-16-14-12-10-8-2/h7-22H2,1-6H3

InChI Key

NQOBRFWZKOMKOG-UHFFFAOYSA-N

Smiles

CCCCCCCCCC(C)(C)SC(C)(C)CCCCCCCCC

InChI

InChI=1S/C24H50S/c1-7-9-11-13-15-17-19-21-23(3,4)25-24(5,6)22-20-18-16-14-12-10-8-2/h7-22H2,1-6H3

Property Name	Value
Molecular Formula	C24H50S1
Molecular Weight	370.36
AlogP	9.56
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	18.0
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C24H50S1

Molecular Weight

370.36

AlogP

9.56

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

18.0

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	94248-75-6
NORMAN SUSDAT
PubChem	44148710
ChemSpider	34998934.0

Resources

Reference

CAS NUMBER

94248-75-6

NORMAN SUSDAT

PubChem

44148710

ChemSpider

34998934.0

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

THIOBIS-TERT-DODECANE

Structure

Physicochemical Descriptors

Cross References