EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L0ME5B2ZWY
EPA CompTox	DTXSID2047723

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L0ME5B2ZWY

EPA CompTox

DTXSID2047723


InChI Key	NBNWHQAWKFYFKI-UHFFFAOYSA-N
Smiles	S1C(SC(SC1(C)C)(C)C)(C)C
InChI	InChI=1/C9H18S3/c1-7(2)10-8(3,4)12-9(5,6)11-7/h1-6H3

InChI Key

NBNWHQAWKFYFKI-UHFFFAOYSA-N

Smiles

S1C(SC(SC1(C)C)(C)C)(C)C

InChI

InChI=1/C9H18S3/c1-7(2)10-8(3,4)12-9(5,6)11-7/h1-6H3

Property Name	Value
Molecular Formula	C9H18S3
Molecular Weight	222.06
AlogP	4.41
Hydrogen Bond Acceptor	3.0
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H18S3

Molecular Weight

222.06

AlogP

4.41

Hydrogen Bond Acceptor

3.0

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	828-26-2
NORMAN SUSDAT
FDA SRS	L0ME5B2ZWY
PubChem	13233

Resources

Reference

CAS NUMBER

828-26-2

NORMAN SUSDAT

FDA SRS

L0ME5B2ZWY

PubChem

13233

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

2,2,4,4,6,6-HEXAMETHYL-1,3,5-TRITHIANE

Structure

Physicochemical Descriptors

Cross References