EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N99176196Z
EPA CompTox	DTXSID3047683

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N99176196Z

EPA CompTox

DTXSID3047683


InChI Key	NHKIYYMFGJBOTK-UHFFFAOYNA-N
Smiles	CC1(O)CSC(C)(O)CS1
InChI	InChI=1S/C6H12O2S2/c1-5(7)3-10-6(2,8)4-9-5/h7-8H,3-4H2,1-2H3/t5-,6-/m1/s1

InChI Key

NHKIYYMFGJBOTK-UHFFFAOYNA-N

Smiles

CC1(O)CSC(C)(O)CS1

InChI

InChI=1S/C6H12O2S2/c1-5(7)3-10-6(2,8)4-9-5/h7-8H,3-4H2,1-2H3/t5-,6-/m1/s1

Property Name	Value
Molecular Formula	C6H12O2S2
Molecular Weight	180.03
AlogP	0.88
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Polar Surface Area	40.46
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C6H12O2S2

Molecular Weight

180.03

AlogP

0.88

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Polar Surface Area

40.46

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	55704-78-4
NORMAN SUSDAT
FDA SRS	N99176196Z
ChemSpider	11612.0

Resources

Reference

CAS NUMBER

55704-78-4

NORMAN SUSDAT

FDA SRS

N99176196Z

ChemSpider

11612.0

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

2,5-DIMETHYL-1,4-DITHIANE-2,5-DIOL

Structure

Physicochemical Descriptors

Cross References