EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60241250

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60241250


InChI Key	CFFWXQAOJBSXMK-UHFFFAOYSA-N
Smiles	CCCCCCC(C)(C)SC(C)(C)CCCCCC
InChI	InChI=1S/C18H38S/c1-7-9-11-13-15-17(3,4)19-18(5,6)16-14-12-10-8-2/h7-16H2,1-6H3

InChI Key

CFFWXQAOJBSXMK-UHFFFAOYSA-N

Smiles

CCCCCCC(C)(C)SC(C)(C)CCCCCC

InChI

InChI=1S/C18H38S/c1-7-9-11-13-15-17(3,4)19-18(5,6)16-14-12-10-8-2/h7-16H2,1-6H3

Property Name	Value
Molecular Formula	C18H38S1
Molecular Weight	286.27
AlogP	7.22
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	12.0
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C18H38S1

Molecular Weight

286.27

AlogP

7.22

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

12.0

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	94247-11-7
NORMAN SUSDAT
PubChem	44146966
ChemSpider	34998937.0

Resources

Reference

CAS NUMBER

94247-11-7

NORMAN SUSDAT

PubChem

44146966

ChemSpider

34998937.0

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-NONANE

Structure

Physicochemical Descriptors

Cross References